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 23:01:17 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_1.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_1.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_1.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_1.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_1.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1361.26 COOR>REMARK E-NOE_restraints: 26.3231 COOR>REMARK E-CDIH_restraints: 0.777932 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.151806E-02 COOR>REMARK RMS-CDIH_restraints: 0.323518 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 19 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 22:53:28 created by user: COOR>ATOM 1 HA GLU 1 3.058 -0.394 -1.036 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.400 -0.893 -2.289 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:40:14 $ X-PLOR>!$RCSfile: waterrefine1.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.380000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.476000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.509000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -27.478000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 42.208000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.908000 X-PLOR>evaluate ($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= 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) 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= 1616(MAXA= 36000) NBOND= 1618(MAXB= 36000) NTHETA= 2935(MAXT= 36000) NGRP= 113(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= 2264(MAXA= 36000) NBOND= 2050(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 329(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= 1724(MAXA= 36000) NBOND= 1690(MAXB= 36000) NTHETA= 2971(MAXT= 36000) NGRP= 149(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= 2372(MAXA= 36000) NBOND= 2122(MAXB= 36000) NTHETA= 3187(MAXT= 36000) NGRP= 365(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= 1742(MAXA= 36000) NBOND= 1702(MAXB= 36000) NTHETA= 2977(MAXT= 36000) NGRP= 155(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= 2390(MAXA= 36000) NBOND= 2134(MAXB= 36000) NTHETA= 3193(MAXT= 36000) NGRP= 371(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= 1802(MAXA= 36000) NBOND= 1742(MAXB= 36000) NTHETA= 2997(MAXT= 36000) NGRP= 175(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= 2450(MAXA= 36000) NBOND= 2174(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 391(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= 1934(MAXA= 36000) NBOND= 1830(MAXB= 36000) NTHETA= 3041(MAXT= 36000) NGRP= 219(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= 2582(MAXA= 36000) NBOND= 2262(MAXB= 36000) NTHETA= 3257(MAXT= 36000) NGRP= 435(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= 2141(MAXA= 36000) NBOND= 1968(MAXB= 36000) NTHETA= 3110(MAXT= 36000) NGRP= 288(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= 2789(MAXA= 36000) NBOND= 2400(MAXB= 36000) NTHETA= 3326(MAXT= 36000) NGRP= 504(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= 2240(MAXA= 36000) NBOND= 2034(MAXB= 36000) NTHETA= 3143(MAXT= 36000) NGRP= 321(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= 2888(MAXA= 36000) NBOND= 2466(MAXB= 36000) NTHETA= 3359(MAXT= 36000) NGRP= 537(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2954(MAXA= 36000) NBOND= 2510(MAXB= 36000) NTHETA= 3381(MAXT= 36000) NGRP= 559(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= 2336(MAXA= 36000) NBOND= 2098(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 353(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= 2984(MAXA= 36000) NBOND= 2530(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 569(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= 2342(MAXA= 36000) NBOND= 2102(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 355(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= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(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= 2342(MAXA= 36000) NBOND= 2102(MAXB= 36000) NTHETA= 3177(MAXT= 36000) NGRP= 355(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= 2990(MAXA= 36000) NBOND= 2534(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 571(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= 2357(MAXA= 36000) NBOND= 2112(MAXB= 36000) NTHETA= 3182(MAXT= 36000) NGRP= 360(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= 3005(MAXA= 36000) NBOND= 2544(MAXB= 36000) NTHETA= 3398(MAXT= 36000) NGRP= 576(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= 2570(MAXA= 36000) NBOND= 2254(MAXB= 36000) NTHETA= 3253(MAXT= 36000) NGRP= 431(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= 3218(MAXA= 36000) NBOND= 2686(MAXB= 36000) NTHETA= 3469(MAXT= 36000) NGRP= 647(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= 2771(MAXA= 36000) NBOND= 2388(MAXB= 36000) NTHETA= 3320(MAXT= 36000) NGRP= 498(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= 3419(MAXA= 36000) NBOND= 2820(MAXB= 36000) NTHETA= 3536(MAXT= 36000) NGRP= 714(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= 2831(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 518(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= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(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= 3023(MAXA= 36000) NBOND= 2556(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 582(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= 3671(MAXA= 36000) NBOND= 2988(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 798(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= 3266(MAXA= 36000) NBOND= 2718(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 663(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= 3914(MAXA= 36000) NBOND= 3150(MAXB= 36000) NTHETA= 3701(MAXT= 36000) NGRP= 879(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= 3407(MAXA= 36000) NBOND= 2812(MAXB= 36000) NTHETA= 3532(MAXT= 36000) NGRP= 710(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= 4055(MAXA= 36000) NBOND= 3244(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 926(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= 3578(MAXA= 36000) NBOND= 2926(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 767(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= 4226(MAXA= 36000) NBOND= 3358(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 983(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= 3749(MAXA= 36000) NBOND= 3040(MAXB= 36000) NTHETA= 3646(MAXT= 36000) NGRP= 824(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= 4397(MAXA= 36000) NBOND= 3472(MAXB= 36000) NTHETA= 3862(MAXT= 36000) NGRP= 1040(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= 3839(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 854(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= 4487(MAXA= 36000) NBOND= 3532(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 1070(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= 3839(MAXA= 36000) NBOND= 3100(MAXB= 36000) NTHETA= 3676(MAXT= 36000) NGRP= 854(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= 4487(MAXA= 36000) NBOND= 3532(MAXB= 36000) NTHETA= 3892(MAXT= 36000) NGRP= 1070(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= 3845(MAXA= 36000) NBOND= 3104(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 856(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= 4493(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 1072(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= 3935(MAXA= 36000) NBOND= 3164(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 886(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= 4583(MAXA= 36000) NBOND= 3596(MAXB= 36000) NTHETA= 3924(MAXT= 36000) NGRP= 1102(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= 3977(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 900(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= 4625(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 1116(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= 3977(MAXA= 36000) NBOND= 3192(MAXB= 36000) NTHETA= 3722(MAXT= 36000) NGRP= 900(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= 4625(MAXA= 36000) NBOND= 3624(MAXB= 36000) NTHETA= 3938(MAXT= 36000) NGRP= 1116(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= 4331(MAXA= 36000) NBOND= 3428(MAXB= 36000) NTHETA= 3840(MAXT= 36000) NGRP= 1018(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= 4979(MAXA= 36000) NBOND= 3860(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1234(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= 4493(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 1072(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= 5141(MAXA= 36000) NBOND= 3968(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1288(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= 4493(MAXA= 36000) NBOND= 3536(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 1072(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= 5141(MAXA= 36000) NBOND= 3968(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1288(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= 4571(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 1098(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= 5219(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1314(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 5414(MAXA= 36000) NBOND= 4150(MAXB= 36000) NTHETA= 4201(MAXT= 36000) NGRP= 1379(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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= 4766(MAXA= 36000) NBOND= 3718(MAXB= 36000) NTHETA= 3985(MAXT= 36000) NGRP= 1163(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 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 3 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN: 2 atoms have been selected out of 4766 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 4766 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4766 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 4766 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4766 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4766 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4766 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3180 atoms have been selected out of 4766 SELRPN: 3180 atoms have been selected out of 4766 SELRPN: 3180 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4766 SELRPN: 1586 atoms have been selected out of 4766 SELRPN: 1586 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9540 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12175 exclusions, 4145 interactions(1-4) and 8030 GB exclusions NBONDS: found 458166 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8651.429 grad(E)=19.051 E(BOND)=408.609 E(ANGL)=194.774 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1022.535 E(ELEC)=-11028.810 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8739.193 grad(E)=18.113 E(BOND)=413.608 E(ANGL)=201.847 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1013.530 E(ELEC)=-11119.642 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8856.513 grad(E)=17.847 E(BOND)=494.384 E(ANGL)=313.457 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=986.888 E(ELEC)=-11402.705 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9011.112 grad(E)=17.136 E(BOND)=612.031 E(ANGL)=242.204 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=966.014 E(ELEC)=-11582.825 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9072.780 grad(E)=17.357 E(BOND)=816.923 E(ANGL)=202.298 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=944.513 E(ELEC)=-11787.978 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9287.491 grad(E)=17.109 E(BOND)=852.817 E(ANGL)=205.174 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=947.343 E(ELEC)=-12044.289 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9429.598 grad(E)=18.260 E(BOND)=1137.644 E(ANGL)=227.909 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=967.236 E(ELEC)=-12513.851 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9759.055 grad(E)=20.069 E(BOND)=1009.603 E(ANGL)=285.114 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1020.312 E(ELEC)=-12825.547 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9760.601 grad(E)=19.683 E(BOND)=1009.545 E(ANGL)=269.428 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1015.130 E(ELEC)=-12806.168 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10133.587 grad(E)=18.255 E(BOND)=963.702 E(ANGL)=255.145 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1059.741 E(ELEC)=-13163.639 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10133.623 grad(E)=18.223 E(BOND)=962.967 E(ANGL)=253.174 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1059.042 E(ELEC)=-13160.270 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10272.014 grad(E)=17.510 E(BOND)=733.771 E(ANGL)=236.055 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1048.041 E(ELEC)=-13041.344 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10277.671 grad(E)=17.130 E(BOND)=760.425 E(ANGL)=222.145 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1049.531 E(ELEC)=-13061.236 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10343.960 grad(E)=16.814 E(BOND)=680.529 E(ANGL)=205.809 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1047.260 E(ELEC)=-13029.021 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-10354.981 grad(E)=17.015 E(BOND)=645.719 E(ANGL)=211.112 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1046.225 E(ELEC)=-13009.500 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10412.095 grad(E)=17.127 E(BOND)=587.566 E(ANGL)=272.757 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1034.218 E(ELEC)=-13058.101 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10412.440 grad(E)=17.047 E(BOND)=590.894 E(ANGL)=264.814 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1034.990 E(ELEC)=-13054.602 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10507.565 grad(E)=16.935 E(BOND)=549.341 E(ANGL)=256.647 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1025.556 E(ELEC)=-13090.572 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10582.921 grad(E)=17.532 E(BOND)=558.553 E(ANGL)=250.431 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1016.370 E(ELEC)=-13159.739 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458369 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10784.471 grad(E)=17.564 E(BOND)=671.030 E(ANGL)=228.898 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=981.235 E(ELEC)=-13417.097 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10791.774 grad(E)=17.912 E(BOND)=715.655 E(ANGL)=240.552 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=976.656 E(ELEC)=-13476.100 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10778.232 grad(E)=18.988 E(BOND)=1098.834 E(ANGL)=296.499 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=938.884 E(ELEC)=-13863.912 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-10894.971 grad(E)=16.847 E(BOND)=856.472 E(ANGL)=209.993 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=954.238 E(ELEC)=-13667.138 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10930.064 grad(E)=16.740 E(BOND)=803.735 E(ANGL)=207.899 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=951.631 E(ELEC)=-13644.793 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0008 ----------------------- | Etotal =-10965.821 grad(E)=16.960 E(BOND)=717.495 E(ANGL)=210.316 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=946.167 E(ELEC)=-13591.263 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10997.914 grad(E)=17.686 E(BOND)=679.048 E(ANGL)=279.627 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=954.788 E(ELEC)=-13662.841 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11012.521 grad(E)=16.995 E(BOND)=687.229 E(ANGL)=235.483 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=951.025 E(ELEC)=-13637.722 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-11074.517 grad(E)=16.967 E(BOND)=668.712 E(ANGL)=244.290 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=963.409 E(ELEC)=-13702.391 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11086.575 grad(E)=17.218 E(BOND)=677.000 E(ANGL)=258.351 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=975.571 E(ELEC)=-13748.960 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11129.500 grad(E)=17.329 E(BOND)=640.522 E(ANGL)=220.625 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=985.520 E(ELEC)=-13727.630 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-11137.940 grad(E)=16.880 E(BOND)=647.977 E(ANGL)=214.191 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=982.239 E(ELEC)=-13733.811 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11184.251 grad(E)=16.741 E(BOND)=660.030 E(ANGL)=211.634 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=986.930 E(ELEC)=-13794.309 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0011 ----------------------- | Etotal =-11239.641 grad(E)=17.179 E(BOND)=760.027 E(ANGL)=236.536 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1009.251 E(ELEC)=-13996.919 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11242.640 grad(E)=16.959 E(BOND)=734.881 E(ANGL)=226.529 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1004.410 E(ELEC)=-13959.924 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458822 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-11308.862 grad(E)=17.558 E(BOND)=824.208 E(ANGL)=242.351 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1027.644 E(ELEC)=-14154.528 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0002 ----------------------- | Etotal =-11313.619 grad(E)=17.176 E(BOND)=796.892 E(ANGL)=229.371 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1021.042 E(ELEC)=-14112.387 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-11413.164 grad(E)=16.853 E(BOND)=773.101 E(ANGL)=221.476 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1054.809 E(ELEC)=-14214.015 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-11416.985 grad(E)=17.030 E(BOND)=776.791 E(ANGL)=229.780 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1065.523 E(ELEC)=-14240.543 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11482.210 grad(E)=16.881 E(BOND)=702.986 E(ANGL)=223.062 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1097.857 E(ELEC)=-14257.578 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11482.394 grad(E)=16.847 E(BOND)=705.253 E(ANGL)=221.674 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1095.972 E(ELEC)=-14256.756 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4766 X-PLOR> vector do (refx=x) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1839 atoms have been selected out of 4766 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4766 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4766 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4766 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4766 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4766 SELRPN: 0 atoms have been selected out of 4766 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14298 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12175 exclusions, 4145 interactions(1-4) and 8030 GB exclusions NBONDS: found 459020 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 =-11482.394 grad(E)=16.847 E(BOND)=705.253 E(ANGL)=221.674 | | E(DIHE)=711.106 E(IMPR)=13.256 E(VDW )=1095.972 E(ELEC)=-14256.756 | | E(HARM)=0.000 E(CDIH)=0.778 E(NCS )=0.000 E(NOE )=26.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11499.075 grad(E)=16.516 E(BOND)=691.406 E(ANGL)=220.579 | | E(DIHE)=711.072 E(IMPR)=13.286 E(VDW )=1094.805 E(ELEC)=-14257.260 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=26.274 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11634.311 grad(E)=13.613 E(BOND)=580.694 E(ANGL)=211.503 | | E(DIHE)=710.760 E(IMPR)=13.586 E(VDW )=1084.421 E(ELEC)=-14261.802 | | E(HARM)=0.045 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=25.836 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11901.189 grad(E)=7.188 E(BOND)=390.743 E(ANGL)=188.299 | | E(DIHE)=709.337 E(IMPR)=27.692 E(VDW )=1039.843 E(ELEC)=-14282.544 | | E(HARM)=1.173 E(CDIH)=0.370 E(NCS )=0.000 E(NOE )=23.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12017.472 grad(E)=4.696 E(BOND)=325.169 E(ANGL)=189.121 | | E(DIHE)=707.852 E(IMPR)=28.499 E(VDW )=1001.515 E(ELEC)=-14293.474 | | E(HARM)=1.633 E(CDIH)=0.450 E(NCS )=0.000 E(NOE )=21.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12051.996 grad(E)=6.219 E(BOND)=326.919 E(ANGL)=196.676 | | E(DIHE)=706.489 E(IMPR)=29.453 E(VDW )=968.968 E(ELEC)=-14303.569 | | E(HARM)=2.533 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=19.895 | | 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= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12212.562 grad(E)=4.541 E(BOND)=295.563 E(ANGL)=166.524 | | E(DIHE)=704.334 E(IMPR)=35.259 E(VDW )=896.639 E(ELEC)=-14332.610 | | E(HARM)=5.111 E(CDIH)=1.311 E(NCS )=0.000 E(NOE )=15.307 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12252.388 grad(E)=6.707 E(BOND)=326.819 E(ANGL)=161.362 | | E(DIHE)=702.641 E(IMPR)=40.463 E(VDW )=848.842 E(ELEC)=-14355.706 | | E(HARM)=8.624 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=12.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12333.796 grad(E)=9.387 E(BOND)=398.389 E(ANGL)=204.121 | | E(DIHE)=696.698 E(IMPR)=46.582 E(VDW )=745.183 E(ELEC)=-14462.608 | | E(HARM)=24.322 E(CDIH)=6.590 E(NCS )=0.000 E(NOE )=6.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12379.482 grad(E)=5.702 E(BOND)=317.878 E(ANGL)=174.758 | | E(DIHE)=698.819 E(IMPR)=43.817 E(VDW )=778.461 E(ELEC)=-14423.162 | | E(HARM)=17.242 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=8.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12475.937 grad(E)=5.019 E(BOND)=295.348 E(ANGL)=180.449 | | E(DIHE)=696.305 E(IMPR)=46.285 E(VDW )=746.619 E(ELEC)=-14475.684 | | E(HARM)=24.239 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=7.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-12483.585 grad(E)=5.875 E(BOND)=308.390 E(ANGL)=186.831 | | E(DIHE)=695.412 E(IMPR)=47.459 E(VDW )=736.051 E(ELEC)=-14495.086 | | E(HARM)=27.361 E(CDIH)=2.823 E(NCS )=0.000 E(NOE )=7.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12564.721 grad(E)=5.390 E(BOND)=315.969 E(ANGL)=190.450 | | E(DIHE)=693.931 E(IMPR)=48.716 E(VDW )=707.967 E(ELEC)=-14567.493 | | E(HARM)=37.300 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=6.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12568.527 grad(E)=4.358 E(BOND)=299.676 E(ANGL)=187.479 | | E(DIHE)=694.181 E(IMPR)=48.375 E(VDW )=712.580 E(ELEC)=-14554.817 | | E(HARM)=35.362 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=6.671 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-12634.918 grad(E)=3.127 E(BOND)=300.939 E(ANGL)=188.751 | | E(DIHE)=692.959 E(IMPR)=49.858 E(VDW )=693.616 E(ELEC)=-14612.022 | | E(HARM)=43.267 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=6.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =-12647.784 grad(E)=4.341 E(BOND)=326.944 E(ANGL)=193.762 | | E(DIHE)=692.167 E(IMPR)=51.213 E(VDW )=682.035 E(ELEC)=-14650.642 | | E(HARM)=49.371 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=6.288 | | 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= 17 ------ stepsize= 0.0006 ----------------------- | Etotal =-12723.509 grad(E)=4.435 E(BOND)=350.596 E(ANGL)=204.706 | | E(DIHE)=689.971 E(IMPR)=58.377 E(VDW )=651.837 E(ELEC)=-14755.819 | | E(HARM)=69.615 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=5.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12723.637 grad(E)=4.260 E(BOND)=347.486 E(ANGL)=203.703 | | E(DIHE)=690.051 E(IMPR)=58.049 E(VDW )=652.877 E(ELEC)=-14751.695 | | E(HARM)=68.718 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=5.989 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12798.295 grad(E)=3.738 E(BOND)=340.851 E(ANGL)=209.241 | | E(DIHE)=688.581 E(IMPR)=62.308 E(VDW )=632.512 E(ELEC)=-14829.794 | | E(HARM)=90.159 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=5.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12798.346 grad(E)=3.836 E(BOND)=342.085 E(ANGL)=209.712 | | E(DIHE)=688.544 E(IMPR)=62.445 E(VDW )=632.052 E(ELEC)=-14831.869 | | E(HARM)=90.797 E(CDIH)=1.923 E(NCS )=0.000 E(NOE )=5.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12863.058 grad(E)=3.351 E(BOND)=308.487 E(ANGL)=209.921 | | E(DIHE)=687.876 E(IMPR)=64.684 E(VDW )=624.961 E(ELEC)=-14873.080 | | E(HARM)=105.977 E(CDIH)=1.893 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12863.315 grad(E)=3.573 E(BOND)=309.274 E(ANGL)=210.646 | | E(DIHE)=687.837 E(IMPR)=64.883 E(VDW )=624.597 E(ELEC)=-14875.822 | | E(HARM)=107.102 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=6.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0006 ----------------------- | Etotal =-12902.616 grad(E)=4.342 E(BOND)=303.770 E(ANGL)=216.020 | | E(DIHE)=686.383 E(IMPR)=65.467 E(VDW )=621.333 E(ELEC)=-14929.121 | | E(HARM)=124.781 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=6.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-12906.438 grad(E)=3.223 E(BOND)=294.813 E(ANGL)=213.062 | | E(DIHE)=686.708 E(IMPR)=65.164 E(VDW )=621.808 E(ELEC)=-14916.928 | | E(HARM)=120.435 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=6.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12956.262 grad(E)=2.450 E(BOND)=280.111 E(ANGL)=198.702 | | E(DIHE)=686.611 E(IMPR)=64.545 E(VDW )=623.563 E(ELEC)=-14948.949 | | E(HARM)=130.407 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=7.077 | | 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= 26 ------ stepsize= 0.0003 ----------------------- | Etotal =-12966.863 grad(E)=3.545 E(BOND)=286.475 E(ANGL)=194.080 | | E(DIHE)=686.597 E(IMPR)=64.493 E(VDW )=625.652 E(ELEC)=-14971.925 | | E(HARM)=138.477 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=7.505 | | 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= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-13016.412 grad(E)=4.363 E(BOND)=299.501 E(ANGL)=182.518 | | E(DIHE)=686.609 E(IMPR)=64.432 E(VDW )=633.686 E(ELEC)=-15049.492 | | E(HARM)=156.011 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=8.570 | | 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= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-13018.156 grad(E)=3.645 E(BOND)=290.965 E(ANGL)=182.176 | | E(DIHE)=686.590 E(IMPR)=64.304 E(VDW )=632.148 E(ELEC)=-15037.446 | | E(HARM)=152.996 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=8.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-13064.966 grad(E)=3.173 E(BOND)=314.938 E(ANGL)=180.913 | | E(DIHE)=685.317 E(IMPR)=62.693 E(VDW )=637.343 E(ELEC)=-15128.155 | | E(HARM)=171.486 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=8.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-13065.349 grad(E)=2.900 E(BOND)=309.851 E(ANGL)=180.215 | | E(DIHE)=685.418 E(IMPR)=62.778 E(VDW )=636.787 E(ELEC)=-15120.662 | | E(HARM)=169.833 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=8.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13102.828 grad(E)=2.387 E(BOND)=312.823 E(ANGL)=174.469 | | E(DIHE)=685.017 E(IMPR)=61.968 E(VDW )=640.703 E(ELEC)=-15169.736 | | E(HARM)=181.770 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=8.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-13105.682 grad(E)=3.065 E(BOND)=322.100 E(ANGL)=174.150 | | E(DIHE)=684.881 E(IMPR)=61.763 E(VDW )=642.388 E(ELEC)=-15187.560 | | E(HARM)=186.421 E(CDIH)=1.416 E(NCS )=0.000 E(NOE )=8.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-13139.401 grad(E)=3.440 E(BOND)=341.565 E(ANGL)=177.581 | | E(DIHE)=683.711 E(IMPR)=60.747 E(VDW )=647.053 E(ELEC)=-15264.287 | | E(HARM)=204.567 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=8.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-13140.313 grad(E)=2.935 E(BOND)=334.576 E(ANGL)=176.134 | | E(DIHE)=683.868 E(IMPR)=60.837 E(VDW )=646.284 E(ELEC)=-15253.568 | | E(HARM)=201.881 E(CDIH)=1.184 E(NCS )=0.000 E(NOE )=8.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-13180.221 grad(E)=2.486 E(BOND)=330.335 E(ANGL)=181.021 | | E(DIHE)=682.168 E(IMPR)=60.590 E(VDW )=646.090 E(ELEC)=-15307.398 | | E(HARM)=217.779 E(CDIH)=1.122 E(NCS )=0.000 E(NOE )=8.071 | | 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= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-13183.254 grad(E)=3.208 E(BOND)=336.434 E(ANGL)=185.415 | | E(DIHE)=681.586 E(IMPR)=60.729 E(VDW )=646.369 E(ELEC)=-15326.872 | | E(HARM)=223.960 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=7.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459380 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13219.459 grad(E)=3.205 E(BOND)=318.684 E(ANGL)=195.540 | | E(DIHE)=679.668 E(IMPR)=62.041 E(VDW )=646.148 E(ELEC)=-15378.202 | | E(HARM)=247.436 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=7.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-13220.401 grad(E)=2.726 E(BOND)=316.983 E(ANGL)=192.998 | | E(DIHE)=679.918 E(IMPR)=61.724 E(VDW )=646.031 E(ELEC)=-15371.153 | | E(HARM)=244.007 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=7.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-13250.255 grad(E)=2.258 E(BOND)=305.256 E(ANGL)=201.667 | | E(DIHE)=678.578 E(IMPR)=62.574 E(VDW )=646.799 E(ELEC)=-15411.895 | | E(HARM)=258.044 E(CDIH)=1.208 E(NCS )=0.000 E(NOE )=7.514 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-13250.613 grad(E)=2.513 E(BOND)=306.298 E(ANGL)=203.283 | | E(DIHE)=678.419 E(IMPR)=62.721 E(VDW )=646.961 E(ELEC)=-15416.881 | | E(HARM)=259.857 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=7.507 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14298 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13510.469 grad(E)=2.562 E(BOND)=306.298 E(ANGL)=203.283 | | E(DIHE)=678.419 E(IMPR)=62.721 E(VDW )=646.961 E(ELEC)=-15416.881 | | E(HARM)=0.000 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=7.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13518.822 grad(E)=1.833 E(BOND)=301.353 E(ANGL)=201.642 | | E(DIHE)=678.355 E(IMPR)=62.756 E(VDW )=646.689 E(ELEC)=-15418.302 | | E(HARM)=0.007 E(CDIH)=1.186 E(NCS )=0.000 E(NOE )=7.491 | | 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= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13525.640 grad(E)=1.942 E(BOND)=300.411 E(ANGL)=199.189 | | E(DIHE)=678.231 E(IMPR)=62.850 E(VDW )=646.161 E(ELEC)=-15421.194 | | E(HARM)=0.067 E(CDIH)=1.177 E(NCS )=0.000 E(NOE )=7.468 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13539.293 grad(E)=1.482 E(BOND)=300.209 E(ANGL)=193.353 | | E(DIHE)=678.202 E(IMPR)=62.779 E(VDW )=646.182 E(ELEC)=-15428.664 | | E(HARM)=0.167 E(CDIH)=0.991 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13545.766 grad(E)=2.293 E(BOND)=308.326 E(ANGL)=187.986 | | E(DIHE)=678.194 E(IMPR)=62.824 E(VDW )=646.313 E(ELEC)=-15438.440 | | E(HARM)=0.440 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=7.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13569.200 grad(E)=2.074 E(BOND)=313.234 E(ANGL)=180.781 | | E(DIHE)=678.055 E(IMPR)=64.074 E(VDW )=647.170 E(ELEC)=-15463.043 | | E(HARM)=1.339 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=7.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13569.844 grad(E)=2.442 E(BOND)=316.769 E(ANGL)=180.456 | | E(DIHE)=678.044 E(IMPR)=64.384 E(VDW )=647.406 E(ELEC)=-15467.853 | | E(HARM)=1.592 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13593.877 grad(E)=2.312 E(BOND)=320.519 E(ANGL)=182.299 | | E(DIHE)=677.508 E(IMPR)=65.839 E(VDW )=646.287 E(ELEC)=-15500.107 | | E(HARM)=3.717 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=8.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13593.878 grad(E)=2.301 E(BOND)=320.419 E(ANGL)=182.262 | | E(DIHE)=677.510 E(IMPR)=65.830 E(VDW )=646.290 E(ELEC)=-15499.949 | | E(HARM)=3.703 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=8.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13616.162 grad(E)=2.119 E(BOND)=317.524 E(ANGL)=190.172 | | E(DIHE)=676.705 E(IMPR)=68.018 E(VDW )=645.434 E(ELEC)=-15530.633 | | E(HARM)=6.528 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=8.514 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13616.219 grad(E)=2.227 E(BOND)=318.213 E(ANGL)=190.795 | | E(DIHE)=676.664 E(IMPR)=68.146 E(VDW )=645.413 E(ELEC)=-15532.258 | | E(HARM)=6.708 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=8.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13640.753 grad(E)=2.284 E(BOND)=310.908 E(ANGL)=196.879 | | E(DIHE)=676.055 E(IMPR)=69.962 E(VDW )=647.844 E(ELEC)=-15562.481 | | E(HARM)=10.497 E(CDIH)=1.216 E(NCS )=0.000 E(NOE )=8.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13641.503 grad(E)=2.722 E(BOND)=312.803 E(ANGL)=198.776 | | E(DIHE)=675.931 E(IMPR)=70.368 E(VDW )=648.445 E(ELEC)=-15568.796 | | E(HARM)=11.432 E(CDIH)=1.191 E(NCS )=0.000 E(NOE )=8.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13672.007 grad(E)=2.306 E(BOND)=305.591 E(ANGL)=206.617 | | E(DIHE)=674.694 E(IMPR)=71.796 E(VDW )=652.356 E(ELEC)=-15609.830 | | E(HARM)=17.844 E(CDIH)=1.079 E(NCS )=0.000 E(NOE )=7.846 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13673.343 grad(E)=2.819 E(BOND)=308.415 E(ANGL)=209.913 | | E(DIHE)=674.388 E(IMPR)=72.205 E(VDW )=653.538 E(ELEC)=-15620.478 | | E(HARM)=19.807 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=7.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13710.842 grad(E)=2.551 E(BOND)=307.271 E(ANGL)=221.134 | | E(DIHE)=672.500 E(IMPR)=74.118 E(VDW )=659.958 E(ELEC)=-15685.566 | | E(HARM)=31.081 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=7.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13712.003 grad(E)=3.028 E(BOND)=311.626 E(ANGL)=224.906 | | E(DIHE)=672.129 E(IMPR)=74.574 E(VDW )=661.508 E(ELEC)=-15699.342 | | E(HARM)=33.860 E(CDIH)=1.508 E(NCS )=0.000 E(NOE )=7.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13747.134 grad(E)=3.111 E(BOND)=325.455 E(ANGL)=234.378 | | E(DIHE)=670.941 E(IMPR)=75.392 E(VDW )=670.687 E(ELEC)=-15784.654 | | E(HARM)=51.857 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=7.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13747.431 grad(E)=2.842 E(BOND)=321.821 E(ANGL)=233.107 | | E(DIHE)=671.034 E(IMPR)=75.291 E(VDW )=669.836 E(ELEC)=-15777.446 | | E(HARM)=50.168 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=7.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13782.106 grad(E)=2.456 E(BOND)=332.122 E(ANGL)=233.209 | | E(DIHE)=670.179 E(IMPR)=76.078 E(VDW )=677.346 E(ELEC)=-15846.913 | | E(HARM)=67.091 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=7.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13782.556 grad(E)=2.738 E(BOND)=336.588 E(ANGL)=233.722 | | E(DIHE)=670.075 E(IMPR)=76.207 E(VDW )=678.398 E(ELEC)=-15855.870 | | E(HARM)=69.477 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=7.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13816.209 grad(E)=2.792 E(BOND)=346.887 E(ANGL)=234.510 | | E(DIHE)=669.028 E(IMPR)=75.065 E(VDW )=689.117 E(ELEC)=-15929.268 | | E(HARM)=89.555 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=7.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13816.261 grad(E)=2.903 E(BOND)=348.339 E(ANGL)=234.724 | | E(DIHE)=668.987 E(IMPR)=75.031 E(VDW )=689.584 E(ELEC)=-15932.305 | | E(HARM)=90.450 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=7.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459990 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13853.608 grad(E)=2.592 E(BOND)=344.651 E(ANGL)=227.585 | | E(DIHE)=668.532 E(IMPR)=74.021 E(VDW )=702.621 E(ELEC)=-15994.163 | | E(HARM)=113.581 E(CDIH)=1.468 E(NCS )=0.000 E(NOE )=8.096 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-13854.064 grad(E)=2.890 E(BOND)=347.304 E(ANGL)=227.400 | | E(DIHE)=668.485 E(IMPR)=73.936 E(VDW )=704.328 E(ELEC)=-16001.896 | | E(HARM)=116.692 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=8.169 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13890.903 grad(E)=2.959 E(BOND)=335.329 E(ANGL)=222.217 | | E(DIHE)=667.901 E(IMPR)=72.897 E(VDW )=717.520 E(ELEC)=-16063.059 | | E(HARM)=146.044 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=8.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13890.916 grad(E)=2.905 E(BOND)=335.049 E(ANGL)=222.190 | | E(DIHE)=667.910 E(IMPR)=72.910 E(VDW )=717.263 E(ELEC)=-16061.931 | | E(HARM)=145.469 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=8.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13920.362 grad(E)=2.828 E(BOND)=328.742 E(ANGL)=221.571 | | E(DIHE)=667.234 E(IMPR)=72.411 E(VDW )=730.897 E(ELEC)=-16128.684 | | E(HARM)=176.757 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=9.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13921.623 grad(E)=2.297 E(BOND)=325.291 E(ANGL)=220.472 | | E(DIHE)=667.336 E(IMPR)=72.446 E(VDW )=728.459 E(ELEC)=-16117.332 | | E(HARM)=171.172 E(CDIH)=1.481 E(NCS )=0.000 E(NOE )=9.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13943.517 grad(E)=2.038 E(BOND)=322.353 E(ANGL)=216.897 | | E(DIHE)=667.249 E(IMPR)=72.248 E(VDW )=735.254 E(ELEC)=-16155.050 | | E(HARM)=187.189 E(CDIH)=1.092 E(NCS )=0.000 E(NOE )=9.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13943.968 grad(E)=2.347 E(BOND)=324.380 E(ANGL)=216.751 | | E(DIHE)=667.235 E(IMPR)=72.234 E(VDW )=736.442 E(ELEC)=-16161.334 | | E(HARM)=189.959 E(CDIH)=1.069 E(NCS )=0.000 E(NOE )=9.295 | | 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= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13967.969 grad(E)=2.142 E(BOND)=327.375 E(ANGL)=211.929 | | E(DIHE)=666.141 E(IMPR)=72.081 E(VDW )=743.456 E(ELEC)=-16208.521 | | E(HARM)=208.831 E(CDIH)=1.044 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13968.099 grad(E)=2.305 E(BOND)=328.932 E(ANGL)=211.864 | | E(DIHE)=666.055 E(IMPR)=72.083 E(VDW )=744.054 E(ELEC)=-16212.292 | | E(HARM)=210.401 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=9.736 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13987.137 grad(E)=2.441 E(BOND)=336.731 E(ANGL)=211.447 | | E(DIHE)=664.670 E(IMPR)=72.560 E(VDW )=752.469 E(ELEC)=-16266.457 | | E(HARM)=230.102 E(CDIH)=1.107 E(NCS )=0.000 E(NOE )=10.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0001 ----------------------- | Etotal =-13987.818 grad(E)=2.030 E(BOND)=332.778 E(ANGL)=210.845 | | E(DIHE)=664.882 E(IMPR)=72.460 E(VDW )=751.070 E(ELEC)=-16257.948 | | E(HARM)=226.896 E(CDIH)=1.059 E(NCS )=0.000 E(NOE )=10.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-14004.499 grad(E)=1.959 E(BOND)=334.094 E(ANGL)=211.223 | | E(DIHE)=664.033 E(IMPR)=72.706 E(VDW )=756.372 E(ELEC)=-16293.179 | | E(HARM)=238.798 E(CDIH)=1.267 E(NCS )=0.000 E(NOE )=10.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-14004.648 grad(E)=2.150 E(BOND)=335.440 E(ANGL)=211.523 | | E(DIHE)=663.948 E(IMPR)=72.742 E(VDW )=756.961 E(ELEC)=-16296.848 | | E(HARM)=240.083 E(CDIH)=1.306 E(NCS )=0.000 E(NOE )=10.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14025.433 grad(E)=1.777 E(BOND)=334.844 E(ANGL)=214.665 | | E(DIHE)=662.395 E(IMPR)=73.922 E(VDW )=760.307 E(ELEC)=-16335.716 | | E(HARM)=252.674 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=10.004 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-14026.649 grad(E)=2.227 E(BOND)=338.387 E(ANGL)=216.593 | | E(DIHE)=661.935 E(IMPR)=74.330 E(VDW )=761.505 E(ELEC)=-16347.709 | | E(HARM)=256.752 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=9.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14046.966 grad(E)=2.206 E(BOND)=343.932 E(ANGL)=227.637 | | E(DIHE)=659.956 E(IMPR)=75.453 E(VDW )=762.796 E(ELEC)=-16400.374 | | E(HARM)=272.837 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=9.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4766 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4766 atoms have been selected out of 4766 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1839 atoms have been selected out of 4766 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06781 -9.68205 15.39754 velocity [A/ps] : 0.00655 -0.01010 -0.01192 ang. mom. [amu A/ps] : 80860.51030 4759.31247 92824.67349 kin. ener. [Kcal/mol] : 0.08173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06781 -9.68205 15.39754 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)=-12923.091 E(kin)=1396.712 temperature=98.315 | | Etotal =-14319.803 grad(E)=2.290 E(BOND)=343.932 E(ANGL)=227.637 | | E(DIHE)=659.956 E(IMPR)=75.453 E(VDW )=762.796 E(ELEC)=-16400.374 | | E(HARM)=0.000 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=9.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11622.500 E(kin)=1273.385 temperature=89.634 | | Etotal =-12895.885 grad(E)=15.889 E(BOND)=745.584 E(ANGL)=552.700 | | E(DIHE)=657.982 E(IMPR)=87.805 E(VDW )=742.676 E(ELEC)=-16187.647 | | E(HARM)=489.849 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=12.842 | | 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)=-12105.356 E(kin)=1211.302 temperature=85.264 | | Etotal =-13316.658 grad(E)=13.238 E(BOND)=604.036 E(ANGL)=451.227 | | E(DIHE)=659.033 E(IMPR)=83.522 E(VDW )=796.661 E(ELEC)=-16289.153 | | E(HARM)=363.545 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=11.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=411.941 E(kin)=146.462 temperature=10.310 | | Etotal =333.550 grad(E)=2.331 E(BOND)=79.346 E(ANGL)=69.311 | | E(DIHE)=1.185 E(IMPR)=4.114 E(VDW )=32.941 E(ELEC)=79.502 | | E(HARM)=165.481 E(CDIH)=0.742 E(NCS )=0.000 E(NOE )=0.819 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11834.052 E(kin)=1436.258 temperature=101.099 | | Etotal =-13270.309 grad(E)=15.027 E(BOND)=588.851 E(ANGL)=542.619 | | E(DIHE)=661.161 E(IMPR)=94.241 E(VDW )=834.559 E(ELEC)=-16447.271 | | E(HARM)=440.153 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=12.710 | | 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)=-11720.813 E(kin)=1461.419 temperature=102.870 | | Etotal =-13182.232 grad(E)=14.336 E(BOND)=637.483 E(ANGL)=517.302 | | E(DIHE)=660.315 E(IMPR)=93.038 E(VDW )=789.895 E(ELEC)=-16386.214 | | E(HARM)=490.462 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=12.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.351 E(kin)=96.638 temperature=6.802 | | Etotal =113.241 grad(E)=1.520 E(BOND)=70.665 E(ANGL)=48.674 | | E(DIHE)=0.934 E(IMPR)=3.114 E(VDW )=23.594 E(ELEC)=84.211 | | E(HARM)=28.830 E(CDIH)=0.726 E(NCS )=0.000 E(NOE )=1.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11913.085 E(kin)=1336.360 temperature=94.067 | | Etotal =-13249.445 grad(E)=13.787 E(BOND)=620.759 E(ANGL)=484.264 | | E(DIHE)=659.674 E(IMPR)=88.280 E(VDW )=793.278 E(ELEC)=-16337.684 | | E(HARM)=427.003 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=12.283 | | 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 100 steps ----------------------- | E(kin)+E(total)=352.352 E(kin)=176.167 temperature=12.400 | | Etotal =257.987 grad(E)=2.043 E(BOND)=76.970 E(ANGL)=68.397 | | E(DIHE)=1.245 E(IMPR)=5.996 E(VDW )=28.850 E(ELEC)=95.191 | | E(HARM)=134.664 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11801.387 E(kin)=1476.205 temperature=103.911 | | Etotal =-13277.592 grad(E)=13.347 E(BOND)=624.429 E(ANGL)=458.659 | | E(DIHE)=664.835 E(IMPR)=93.068 E(VDW )=750.823 E(ELEC)=-16323.152 | | E(HARM)=435.234 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=13.343 | | 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)=-11817.536 E(kin)=1416.794 temperature=99.729 | | Etotal =-13234.330 grad(E)=14.020 E(BOND)=625.218 E(ANGL)=501.063 | | E(DIHE)=661.537 E(IMPR)=93.893 E(VDW )=791.696 E(ELEC)=-16361.791 | | E(HARM)=438.377 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=12.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.908 E(kin)=81.891 temperature=5.764 | | Etotal =79.191 grad(E)=1.275 E(BOND)=60.041 E(ANGL)=34.119 | | E(DIHE)=1.464 E(IMPR)=1.464 E(VDW )=33.865 E(ELEC)=46.965 | | E(HARM)=6.607 E(CDIH)=0.978 E(NCS )=0.000 E(NOE )=0.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11881.235 E(kin)=1363.172 temperature=95.955 | | Etotal =-13244.407 grad(E)=13.865 E(BOND)=622.246 E(ANGL)=489.864 | | E(DIHE)=660.295 E(IMPR)=90.151 E(VDW )=792.750 E(ELEC)=-16345.719 | | E(HARM)=430.794 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=12.443 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=291.383 E(kin)=156.086 temperature=10.987 | | Etotal =215.668 grad(E)=1.827 E(BOND)=71.803 E(ANGL)=59.745 | | E(DIHE)=1.587 E(IMPR)=5.629 E(VDW )=30.622 E(ELEC)=83.098 | | E(HARM)=110.150 E(CDIH)=0.839 E(NCS )=0.000 E(NOE )=0.942 | | 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 461103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11857.256 E(kin)=1370.011 temperature=96.436 | | Etotal =-13227.267 grad(E)=14.328 E(BOND)=645.345 E(ANGL)=482.986 | | E(DIHE)=668.689 E(IMPR)=88.054 E(VDW )=793.039 E(ELEC)=-16365.220 | | E(HARM)=442.839 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11829.448 E(kin)=1428.742 temperature=100.570 | | Etotal =-13258.190 grad(E)=14.038 E(BOND)=616.504 E(ANGL)=479.216 | | E(DIHE)=666.681 E(IMPR)=89.855 E(VDW )=768.631 E(ELEC)=-16341.902 | | E(HARM)=446.595 E(CDIH)=2.614 E(NCS )=0.000 E(NOE )=13.614 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.901 E(kin)=57.565 temperature=4.052 | | Etotal =55.590 grad(E)=0.731 E(BOND)=45.643 E(ANGL)=21.325 | | E(DIHE)=1.566 E(IMPR)=2.202 E(VDW )=11.107 E(ELEC)=25.827 | | E(HARM)=4.639 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=1.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11868.288 E(kin)=1379.564 temperature=97.108 | | Etotal =-13247.852 grad(E)=13.908 E(BOND)=620.810 E(ANGL)=487.202 | | E(DIHE)=661.892 E(IMPR)=90.077 E(VDW )=786.721 E(ELEC)=-16344.765 | | E(HARM)=434.745 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=12.736 | | 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 200 steps ----------------------- | E(kin)+E(total)=253.464 E(kin)=141.091 temperature=9.932 | | Etotal =188.925 grad(E)=1.625 E(BOND)=66.285 E(ANGL)=53.029 | | E(DIHE)=3.186 E(IMPR)=4.999 E(VDW )=29.038 E(ELEC)=73.133 | | E(HARM)=95.666 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=1.171 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06471 -9.67739 15.39562 velocity [A/ps] : -0.02040 0.03262 -0.00765 ang. mom. [amu A/ps] : 57376.17933 67280.36005 139650.21007 kin. ener. [Kcal/mol] : 0.43827 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: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1839 atoms have been selected out of 4766 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06471 -9.67739 15.39562 velocity [A/ps] : 0.03231 0.00661 0.01582 ang. mom. [amu A/ps] : -57465.86414 183795.10121 53901.39878 kin. ener. [Kcal/mol] : 0.38105 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06471 -9.67739 15.39562 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)=-10782.462 E(kin)=2887.644 temperature=203.263 | | Etotal =-13670.106 grad(E)=14.066 E(BOND)=645.345 E(ANGL)=482.986 | | E(DIHE)=668.689 E(IMPR)=88.054 E(VDW )=793.039 E(ELEC)=-16365.220 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=13.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8956.896 E(kin)=2665.667 temperature=187.638 | | Etotal =-11622.563 grad(E)=23.615 E(BOND)=1216.706 E(ANGL)=885.651 | | E(DIHE)=674.884 E(IMPR)=96.489 E(VDW )=698.031 E(ELEC)=-16093.388 | | E(HARM)=874.170 E(CDIH)=5.442 E(NCS )=0.000 E(NOE )=19.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9678.050 E(kin)=2542.996 temperature=179.003 | | Etotal =-12221.047 grad(E)=21.267 E(BOND)=1029.213 E(ANGL)=765.805 | | E(DIHE)=670.052 E(IMPR)=91.292 E(VDW )=798.525 E(ELEC)=-16268.230 | | E(HARM)=671.993 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=16.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=590.434 E(kin)=174.102 temperature=12.255 | | Etotal =496.116 grad(E)=1.902 E(BOND)=100.482 E(ANGL)=88.894 | | E(DIHE)=1.827 E(IMPR)=3.227 E(VDW )=71.954 E(ELEC)=122.898 | | E(HARM)=298.509 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=2.700 | | 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 461839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-9071.532 E(kin)=2821.358 temperature=198.597 | | Etotal =-11892.890 grad(E)=23.504 E(BOND)=1112.776 E(ANGL)=881.605 | | E(DIHE)=670.929 E(IMPR)=100.198 E(VDW )=908.266 E(ELEC)=-16353.365 | | E(HARM)=766.823 E(CDIH)=3.106 E(NCS )=0.000 E(NOE )=16.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8983.749 E(kin)=2865.403 temperature=201.698 | | Etotal =-11849.152 grad(E)=22.690 E(BOND)=1113.836 E(ANGL)=855.612 | | E(DIHE)=673.398 E(IMPR)=98.829 E(VDW )=841.776 E(ELEC)=-16254.513 | | E(HARM)=801.610 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=15.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.396 E(kin)=99.742 temperature=7.021 | | Etotal =110.252 grad(E)=1.153 E(BOND)=64.764 E(ANGL)=59.575 | | E(DIHE)=1.090 E(IMPR)=2.864 E(VDW )=66.819 E(ELEC)=88.155 | | E(HARM)=27.038 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9330.900 E(kin)=2704.199 temperature=190.350 | | Etotal =-12035.099 grad(E)=21.978 E(BOND)=1071.524 E(ANGL)=810.709 | | E(DIHE)=671.725 E(IMPR)=95.060 E(VDW )=820.150 E(ELEC)=-16261.371 | | E(HARM)=736.802 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=16.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=543.921 E(kin)=214.748 temperature=15.116 | | Etotal =404.623 grad(E)=1.726 E(BOND)=94.529 E(ANGL)=87.989 | | E(DIHE)=2.250 E(IMPR)=4.849 E(VDW )=72.724 E(ELEC)=107.166 | | E(HARM)=221.629 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=2.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8959.286 E(kin)=2886.367 temperature=203.173 | | Etotal =-11845.653 grad(E)=22.333 E(BOND)=1113.281 E(ANGL)=803.902 | | E(DIHE)=666.445 E(IMPR)=102.032 E(VDW )=752.476 E(ELEC)=-16106.474 | | E(HARM)=799.466 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=17.911 | | 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)=-9035.215 E(kin)=2823.552 temperature=198.752 | | Etotal =-11858.766 grad(E)=22.560 E(BOND)=1106.233 E(ANGL)=851.969 | | E(DIHE)=666.626 E(IMPR)=99.299 E(VDW )=824.050 E(ELEC)=-16201.618 | | E(HARM)=774.395 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=15.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.751 E(kin)=78.783 temperature=5.546 | | Etotal =88.344 grad(E)=0.940 E(BOND)=55.613 E(ANGL)=44.421 | | E(DIHE)=2.000 E(IMPR)=3.180 E(VDW )=50.437 E(ELEC)=74.974 | | E(HARM)=19.424 E(CDIH)=1.261 E(NCS )=0.000 E(NOE )=2.936 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9232.338 E(kin)=2743.983 temperature=193.151 | | Etotal =-11976.322 grad(E)=22.172 E(BOND)=1083.094 E(ANGL)=824.462 | | E(DIHE)=670.026 E(IMPR)=96.473 E(VDW )=821.450 E(ELEC)=-16241.454 | | E(HARM)=749.333 E(CDIH)=4.147 E(NCS )=0.000 E(NOE )=16.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=465.980 E(kin)=189.681 temperature=13.352 | | Etotal =344.467 grad(E)=1.535 E(BOND)=85.181 E(ANGL)=78.724 | | E(DIHE)=3.238 E(IMPR)=4.800 E(VDW )=66.160 E(ELEC)=101.605 | | E(HARM)=182.170 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=2.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9077.171 E(kin)=2890.178 temperature=203.442 | | Etotal =-11967.349 grad(E)=21.920 E(BOND)=1056.368 E(ANGL)=811.220 | | E(DIHE)=667.081 E(IMPR)=101.437 E(VDW )=859.560 E(ELEC)=-16208.955 | | E(HARM)=724.761 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=16.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9038.136 E(kin)=2861.444 temperature=201.419 | | Etotal =-11899.580 grad(E)=22.571 E(BOND)=1098.461 E(ANGL)=834.337 | | E(DIHE)=666.371 E(IMPR)=100.391 E(VDW )=797.197 E(ELEC)=-16190.657 | | E(HARM)=773.048 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=17.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.711 E(kin)=49.670 temperature=3.496 | | Etotal =53.891 grad(E)=0.530 E(BOND)=42.970 E(ANGL)=29.366 | | E(DIHE)=2.094 E(IMPR)=2.254 E(VDW )=44.823 E(ELEC)=54.924 | | E(HARM)=21.826 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=2.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9183.788 E(kin)=2773.349 temperature=195.218 | | Etotal =-11957.136 grad(E)=22.272 E(BOND)=1086.936 E(ANGL)=826.931 | | E(DIHE)=669.112 E(IMPR)=97.452 E(VDW )=815.387 E(ELEC)=-16228.754 | | E(HARM)=755.261 E(CDIH)=4.111 E(NCS )=0.000 E(NOE )=16.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=412.650 E(kin)=173.746 temperature=12.230 | | Etotal =301.370 grad(E)=1.366 E(BOND)=77.121 E(ANGL)=69.871 | | E(DIHE)=3.386 E(IMPR)=4.629 E(VDW )=62.413 E(ELEC)=94.766 | | E(HARM)=158.474 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=2.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06277 -9.67610 15.39682 velocity [A/ps] : 0.01982 -0.02144 -0.02585 ang. mom. [amu A/ps] : 94351.87570 25143.74675 93114.21871 kin. ener. [Kcal/mol] : 0.43302 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: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1839 atoms have been selected out of 4766 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06277 -9.67610 15.39682 velocity [A/ps] : -0.00880 0.00786 -0.02421 ang. mom. [amu A/ps] : 75110.55194 -74956.25309 -20523.98336 kin. ener. [Kcal/mol] : 0.20656 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06277 -9.67610 15.39682 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)=-8323.359 E(kin)=4368.752 temperature=307.519 | | Etotal =-12692.110 grad(E)=21.541 E(BOND)=1056.368 E(ANGL)=811.220 | | E(DIHE)=667.081 E(IMPR)=101.437 E(VDW )=859.560 E(ELEC)=-16208.955 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=16.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6119.537 E(kin)=4056.004 temperature=285.505 | | Etotal =-10175.542 grad(E)=29.323 E(BOND)=1775.377 E(ANGL)=1158.912 | | E(DIHE)=661.193 E(IMPR)=104.729 E(VDW )=754.078 E(ELEC)=-15850.686 | | E(HARM)=1198.977 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=18.008 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7022.844 E(kin)=3898.419 temperature=274.412 | | Etotal =-10921.263 grad(E)=27.168 E(BOND)=1485.612 E(ANGL)=1079.465 | | E(DIHE)=667.677 E(IMPR)=99.446 E(VDW )=871.996 E(ELEC)=-16073.879 | | E(HARM)=927.638 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=16.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=741.886 E(kin)=209.283 temperature=14.732 | | Etotal =646.786 grad(E)=1.708 E(BOND)=126.691 E(ANGL)=93.632 | | E(DIHE)=2.521 E(IMPR)=3.929 E(VDW )=74.731 E(ELEC)=155.767 | | E(HARM)=398.857 E(CDIH)=1.494 E(NCS )=0.000 E(NOE )=0.937 | | 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 461752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6125.239 E(kin)=4288.809 temperature=301.892 | | Etotal =-10414.048 grad(E)=29.685 E(BOND)=1609.773 E(ANGL)=1229.264 | | E(DIHE)=663.145 E(IMPR)=104.647 E(VDW )=929.063 E(ELEC)=-16064.550 | | E(HARM)=1087.247 E(CDIH)=7.496 E(NCS )=0.000 E(NOE )=19.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6089.862 E(kin)=4270.289 temperature=300.589 | | Etotal =-10360.151 grad(E)=28.805 E(BOND)=1623.950 E(ANGL)=1187.929 | | E(DIHE)=662.120 E(IMPR)=106.249 E(VDW )=797.235 E(ELEC)=-15893.448 | | E(HARM)=1130.747 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=19.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.624 E(kin)=96.673 temperature=6.805 | | Etotal =96.730 grad(E)=0.860 E(BOND)=83.946 E(ANGL)=52.484 | | E(DIHE)=2.764 E(IMPR)=3.498 E(VDW )=61.618 E(ELEC)=81.343 | | E(HARM)=23.074 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6556.353 E(kin)=4084.354 temperature=287.500 | | Etotal =-10640.707 grad(E)=27.986 E(BOND)=1554.781 E(ANGL)=1133.697 | | E(DIHE)=664.899 E(IMPR)=102.848 E(VDW )=834.616 E(ELEC)=-15983.664 | | E(HARM)=1029.193 E(CDIH)=4.621 E(NCS )=0.000 E(NOE )=18.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=702.116 E(kin)=247.274 temperature=17.406 | | Etotal =540.884 grad(E)=1.581 E(BOND)=127.801 E(ANGL)=93.284 | | E(DIHE)=3.836 E(IMPR)=5.041 E(VDW )=78.026 E(ELEC)=153.554 | | E(HARM)=300.205 E(CDIH)=1.543 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 | ------------------------------------------------------------------------------- NBONDS: found 462380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462099 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6132.356 E(kin)=4239.562 temperature=298.426 | | Etotal =-10371.918 grad(E)=28.641 E(BOND)=1599.284 E(ANGL)=1176.457 | | E(DIHE)=675.852 E(IMPR)=108.674 E(VDW )=839.282 E(ELEC)=-15918.451 | | E(HARM)=1115.886 E(CDIH)=11.102 E(NCS )=0.000 E(NOE )=19.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6160.848 E(kin)=4259.883 temperature=299.856 | | Etotal =-10420.731 grad(E)=28.690 E(BOND)=1604.253 E(ANGL)=1176.669 | | E(DIHE)=667.288 E(IMPR)=106.648 E(VDW )=879.152 E(ELEC)=-15961.555 | | E(HARM)=1079.855 E(CDIH)=6.119 E(NCS )=0.000 E(NOE )=20.841 | | 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)=15.057 E(kin)=86.759 temperature=6.107 | | Etotal =86.596 grad(E)=0.827 E(BOND)=73.920 E(ANGL)=49.057 | | E(DIHE)=4.852 E(IMPR)=1.811 E(VDW )=37.049 E(ELEC)=53.528 | | E(HARM)=16.136 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=1.378 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-6424.518 E(kin)=4142.864 temperature=291.619 | | Etotal =-10567.382 grad(E)=28.221 E(BOND)=1571.271 E(ANGL)=1148.021 | | E(DIHE)=665.695 E(IMPR)=104.114 E(VDW )=849.461 E(ELEC)=-15976.294 | | E(HARM)=1046.080 E(CDIH)=5.120 E(NCS )=0.000 E(NOE )=19.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=602.894 E(kin)=223.872 temperature=15.759 | | Etotal =456.388 grad(E)=1.415 E(BOND)=115.126 E(ANGL)=83.748 | | E(DIHE)=4.351 E(IMPR)=4.609 E(VDW )=70.406 E(ELEC)=129.549 | | E(HARM)=246.453 E(CDIH)=2.027 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6236.103 E(kin)=4367.518 temperature=307.433 | | Etotal =-10603.621 grad(E)=27.731 E(BOND)=1564.683 E(ANGL)=1129.099 | | E(DIHE)=682.754 E(IMPR)=107.821 E(VDW )=855.259 E(ELEC)=-16028.563 | | E(HARM)=1059.811 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6180.181 E(kin)=4282.604 temperature=301.455 | | Etotal =-10462.785 grad(E)=28.655 E(BOND)=1603.854 E(ANGL)=1171.595 | | E(DIHE)=674.519 E(IMPR)=110.824 E(VDW )=839.950 E(ELEC)=-15973.701 | | E(HARM)=1082.280 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=22.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.161 E(kin)=67.995 temperature=4.786 | | Etotal =74.518 grad(E)=0.637 E(BOND)=69.223 E(ANGL)=41.746 | | E(DIHE)=3.237 E(IMPR)=1.797 E(VDW )=16.085 E(ELEC)=59.192 | | E(HARM)=17.066 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=1.961 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6363.434 E(kin)=4177.799 temperature=294.078 | | Etotal =-10541.233 grad(E)=28.329 E(BOND)=1579.417 E(ANGL)=1153.914 | | E(DIHE)=667.901 E(IMPR)=105.792 E(VDW )=847.083 E(ELEC)=-15975.646 | | E(HARM)=1055.130 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=19.972 | | 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 200 steps ----------------------- | E(kin)+E(total)=533.007 E(kin)=205.928 temperature=14.495 | | Etotal =399.571 grad(E)=1.280 E(BOND)=106.478 E(ANGL)=76.159 | | E(DIHE)=5.605 E(IMPR)=5.018 E(VDW )=61.639 E(ELEC)=116.036 | | E(HARM)=214.179 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=2.671 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06869 -9.67709 15.40073 velocity [A/ps] : -0.02760 0.01085 0.05671 ang. mom. [amu A/ps] :-106089.88347 67359.69223 -46925.98794 kin. ener. [Kcal/mol] : 1.16631 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: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1839 atoms have been selected out of 4766 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06869 -9.67709 15.40073 velocity [A/ps] : 0.01927 0.02168 0.00543 ang. mom. [amu A/ps] : -30285.75233 -47617.65853 212042.09959 kin. ener. [Kcal/mol] : 0.24799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06869 -9.67709 15.40073 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)=-6122.467 E(kin)=5540.965 temperature=390.032 | | Etotal =-11663.432 grad(E)=27.277 E(BOND)=1564.683 E(ANGL)=1129.099 | | E(DIHE)=682.754 E(IMPR)=107.821 E(VDW )=855.259 E(ELEC)=-16028.563 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=22.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3237.957 E(kin)=5552.720 temperature=390.860 | | Etotal =-8790.676 grad(E)=33.831 E(BOND)=2185.905 E(ANGL)=1565.978 | | E(DIHE)=664.270 E(IMPR)=125.899 E(VDW )=711.651 E(ELEC)=-15624.266 | | E(HARM)=1540.928 E(CDIH)=7.087 E(NCS )=0.000 E(NOE )=31.872 | | 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)=-4425.099 E(kin)=5211.877 temperature=366.867 | | Etotal =-9636.976 grad(E)=32.048 E(BOND)=1940.934 E(ANGL)=1404.747 | | E(DIHE)=672.710 E(IMPR)=115.667 E(VDW )=817.763 E(ELEC)=-15788.106 | | E(HARM)=1164.572 E(CDIH)=6.109 E(NCS )=0.000 E(NOE )=28.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=949.804 E(kin)=234.455 temperature=16.503 | | Etotal =819.412 grad(E)=1.685 E(BOND)=144.894 E(ANGL)=122.020 | | E(DIHE)=4.985 E(IMPR)=7.926 E(VDW )=78.790 E(ELEC)=141.524 | | E(HARM)=516.626 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=3.197 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3377.417 E(kin)=5679.531 temperature=399.786 | | Etotal =-9056.948 grad(E)=34.304 E(BOND)=2142.386 E(ANGL)=1571.663 | | E(DIHE)=671.079 E(IMPR)=118.357 E(VDW )=906.065 E(ELEC)=-15854.513 | | E(HARM)=1355.361 E(CDIH)=8.589 E(NCS )=0.000 E(NOE )=24.064 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3264.662 E(kin)=5710.533 temperature=401.968 | | Etotal =-8975.195 grad(E)=33.794 E(BOND)=2119.122 E(ANGL)=1534.805 | | E(DIHE)=669.734 E(IMPR)=120.151 E(VDW )=825.932 E(ELEC)=-15673.991 | | E(HARM)=1394.587 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=26.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.960 E(kin)=78.587 temperature=5.532 | | Etotal =105.481 grad(E)=0.672 E(BOND)=65.632 E(ANGL)=58.870 | | E(DIHE)=3.763 E(IMPR)=2.284 E(VDW )=61.923 E(ELEC)=84.637 | | E(HARM)=47.328 E(CDIH)=2.828 E(NCS )=0.000 E(NOE )=2.525 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3844.881 E(kin)=5461.205 temperature=384.418 | | Etotal =-9306.085 grad(E)=32.921 E(BOND)=2030.028 E(ANGL)=1469.776 | | E(DIHE)=671.222 E(IMPR)=117.909 E(VDW )=821.848 E(ELEC)=-15731.048 | | E(HARM)=1279.580 E(CDIH)=7.267 E(NCS )=0.000 E(NOE )=27.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=888.480 E(kin)=304.527 temperature=21.436 | | Etotal =671.394 grad(E)=1.552 E(BOND)=143.487 E(ANGL)=115.785 | | E(DIHE)=4.660 E(IMPR)=6.249 E(VDW )=70.978 E(ELEC)=129.814 | | E(HARM)=384.445 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=3.158 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3324.795 E(kin)=5613.329 temperature=395.126 | | Etotal =-8938.124 grad(E)=33.654 E(BOND)=2107.695 E(ANGL)=1510.604 | | E(DIHE)=671.973 E(IMPR)=110.162 E(VDW )=811.970 E(ELEC)=-15586.289 | | E(HARM)=1403.155 E(CDIH)=12.202 E(NCS )=0.000 E(NOE )=20.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3392.247 E(kin)=5670.466 temperature=399.148 | | Etotal =-9062.713 grad(E)=33.526 E(BOND)=2080.956 E(ANGL)=1490.163 | | E(DIHE)=670.597 E(IMPR)=108.165 E(VDW )=851.296 E(ELEC)=-15658.631 | | E(HARM)=1357.879 E(CDIH)=9.693 E(NCS )=0.000 E(NOE )=27.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.906 E(kin)=66.747 temperature=4.698 | | Etotal =75.890 grad(E)=0.509 E(BOND)=53.386 E(ANGL)=47.355 | | E(DIHE)=4.022 E(IMPR)=6.256 E(VDW )=46.495 E(ELEC)=80.815 | | E(HARM)=21.932 E(CDIH)=4.037 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3694.003 E(kin)=5530.959 temperature=389.328 | | Etotal =-9224.961 grad(E)=33.122 E(BOND)=2047.004 E(ANGL)=1476.572 | | E(DIHE)=671.014 E(IMPR)=114.661 E(VDW )=831.664 E(ELEC)=-15706.909 | | E(HARM)=1305.679 E(CDIH)=8.076 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=756.307 E(kin)=270.261 temperature=19.024 | | Etotal =561.779 grad(E)=1.332 E(BOND)=123.500 E(ANGL)=98.880 | | E(DIHE)=4.467 E(IMPR)=7.757 E(VDW )=65.360 E(ELEC)=120.735 | | E(HARM)=316.314 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3331.537 E(kin)=5796.732 temperature=408.036 | | Etotal =-9128.269 grad(E)=32.639 E(BOND)=1993.605 E(ANGL)=1480.441 | | E(DIHE)=687.883 E(IMPR)=118.293 E(VDW )=809.108 E(ELEC)=-15571.747 | | E(HARM)=1326.350 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=22.096 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3315.117 E(kin)=5687.184 temperature=400.325 | | Etotal =-9002.301 grad(E)=33.663 E(BOND)=2095.952 E(ANGL)=1504.203 | | E(DIHE)=677.033 E(IMPR)=117.082 E(VDW )=820.637 E(ELEC)=-15599.359 | | E(HARM)=1354.423 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=20.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.761 E(kin)=61.317 temperature=4.316 | | Etotal =61.788 grad(E)=0.515 E(BOND)=65.147 E(ANGL)=36.320 | | E(DIHE)=4.444 E(IMPR)=2.198 E(VDW )=10.325 E(ELEC)=42.171 | | E(HARM)=33.616 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=3.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3599.281 E(kin)=5570.015 temperature=392.077 | | Etotal =-9169.296 grad(E)=33.258 E(BOND)=2059.241 E(ANGL)=1483.480 | | E(DIHE)=672.519 E(IMPR)=115.266 E(VDW )=828.907 E(ELEC)=-15680.022 | | E(HARM)=1317.865 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=25.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=675.241 E(kin)=245.554 temperature=17.285 | | Etotal =496.937 grad(E)=1.205 E(BOND)=113.795 E(ANGL)=88.351 | | E(DIHE)=5.167 E(IMPR)=6.888 E(VDW )=57.038 E(ELEC)=116.388 | | E(HARM)=275.262 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=4.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06276 -9.68146 15.39883 velocity [A/ps] : -0.01765 -0.01390 0.00220 ang. mom. [amu A/ps] : 56792.24368 41270.22136 8523.92725 kin. ener. [Kcal/mol] : 0.14509 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: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1839 atoms have been selected out of 4766 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06276 -9.68146 15.39883 velocity [A/ps] : 0.00880 0.00302 -0.00724 ang. mom. [amu A/ps] :-186994.82518-188227.29871 107771.67206 kin. ener. [Kcal/mol] : 0.03958 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06276 -9.68146 15.39883 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)=-3208.252 E(kin)=7246.367 temperature=510.077 | | Etotal =-10454.618 grad(E)=32.088 E(BOND)=1993.605 E(ANGL)=1480.441 | | E(DIHE)=687.883 E(IMPR)=118.293 E(VDW )=809.108 E(ELEC)=-15571.747 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=22.096 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-198.495 E(kin)=6942.342 temperature=488.676 | | Etotal =-7140.837 grad(E)=38.171 E(BOND)=2646.229 E(ANGL)=1894.259 | | E(DIHE)=671.111 E(IMPR)=128.343 E(VDW )=630.611 E(ELEC)=-15106.386 | | E(HARM)=1966.734 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=22.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1576.417 E(kin)=6604.571 temperature=464.900 | | Etotal =-8180.988 grad(E)=36.337 E(BOND)=2400.090 E(ANGL)=1742.087 | | E(DIHE)=680.846 E(IMPR)=119.783 E(VDW )=775.785 E(ELEC)=-15381.564 | | E(HARM)=1441.692 E(CDIH)=8.268 E(NCS )=0.000 E(NOE )=32.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1021.245 E(kin)=230.319 temperature=16.212 | | Etotal =952.727 grad(E)=1.483 E(BOND)=157.421 E(ANGL)=112.429 | | E(DIHE)=4.959 E(IMPR)=6.060 E(VDW )=99.945 E(ELEC)=182.449 | | E(HARM)=653.182 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=6.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-264.618 E(kin)=7053.261 temperature=496.484 | | Etotal =-7317.879 grad(E)=39.032 E(BOND)=2664.308 E(ANGL)=1923.744 | | E(DIHE)=662.116 E(IMPR)=127.332 E(VDW )=835.981 E(ELEC)=-15265.349 | | E(HARM)=1687.099 E(CDIH)=9.884 E(NCS )=0.000 E(NOE )=37.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-191.290 E(kin)=7119.534 temperature=501.149 | | Etotal =-7310.824 grad(E)=38.141 E(BOND)=2613.343 E(ANGL)=1899.763 | | E(DIHE)=663.691 E(IMPR)=121.430 E(VDW )=743.197 E(ELEC)=-15139.939 | | E(HARM)=1745.916 E(CDIH)=9.372 E(NCS )=0.000 E(NOE )=32.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.568 E(kin)=67.696 temperature=4.765 | | Etotal =83.228 grad(E)=0.502 E(BOND)=72.086 E(ANGL)=51.361 | | E(DIHE)=3.470 E(IMPR)=4.874 E(VDW )=66.875 E(ELEC)=66.887 | | E(HARM)=84.317 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=4.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-883.853 E(kin)=6862.053 temperature=483.024 | | Etotal =-7745.906 grad(E)=37.239 E(BOND)=2506.716 E(ANGL)=1820.925 | | E(DIHE)=672.269 E(IMPR)=120.607 E(VDW )=759.491 E(ELEC)=-15260.752 | | E(HARM)=1593.804 E(CDIH)=8.820 E(NCS )=0.000 E(NOE )=32.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1001.010 E(kin)=308.401 temperature=21.709 | | Etotal =804.117 grad(E)=1.428 E(BOND)=162.352 E(ANGL)=117.706 | | E(DIHE)=9.586 E(IMPR)=5.560 E(VDW )=86.580 E(ELEC)=182.966 | | E(HARM)=489.915 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=5.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-387.059 E(kin)=7129.387 temperature=501.842 | | Etotal =-7516.447 grad(E)=37.983 E(BOND)=2530.952 E(ANGL)=1883.829 | | E(DIHE)=667.100 E(IMPR)=131.281 E(VDW )=806.571 E(ELEC)=-15195.585 | | E(HARM)=1626.138 E(CDIH)=10.997 E(NCS )=0.000 E(NOE )=22.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-357.463 E(kin)=7123.698 temperature=501.442 | | Etotal =-7481.161 grad(E)=37.902 E(BOND)=2584.389 E(ANGL)=1873.979 | | E(DIHE)=665.990 E(IMPR)=122.513 E(VDW )=812.864 E(ELEC)=-15236.922 | | E(HARM)=1653.955 E(CDIH)=10.129 E(NCS )=0.000 E(NOE )=31.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.644 E(kin)=83.104 temperature=5.850 | | Etotal =83.774 grad(E)=0.733 E(BOND)=56.727 E(ANGL)=44.316 | | E(DIHE)=5.258 E(IMPR)=4.085 E(VDW )=27.281 E(ELEC)=35.951 | | E(HARM)=13.101 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=4.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-708.390 E(kin)=6949.268 temperature=489.164 | | Etotal =-7657.658 grad(E)=37.460 E(BOND)=2532.607 E(ANGL)=1838.610 | | E(DIHE)=670.176 E(IMPR)=121.242 E(VDW )=777.282 E(ELEC)=-15252.808 | | E(HARM)=1613.854 E(CDIH)=9.256 E(NCS )=0.000 E(NOE )=32.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=854.422 E(kin)=284.469 temperature=20.024 | | Etotal =670.063 grad(E)=1.279 E(BOND)=141.370 E(ANGL)=102.550 | | E(DIHE)=8.901 E(IMPR)=5.194 E(VDW )=76.672 E(ELEC)=151.244 | | E(HARM)=401.089 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=4.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-389.113 E(kin)=7203.761 temperature=507.078 | | Etotal =-7592.874 grad(E)=37.112 E(BOND)=2482.188 E(ANGL)=1850.970 | | E(DIHE)=695.748 E(IMPR)=125.872 E(VDW )=719.684 E(ELEC)=-15158.527 | | E(HARM)=1647.819 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=33.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-328.865 E(kin)=7104.635 temperature=500.100 | | Etotal =-7433.500 grad(E)=37.969 E(BOND)=2586.224 E(ANGL)=1878.796 | | E(DIHE)=680.344 E(IMPR)=124.536 E(VDW )=788.928 E(ELEC)=-15212.139 | | E(HARM)=1673.212 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=35.094 | | 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)=39.602 E(kin)=65.335 temperature=4.599 | | Etotal =74.376 grad(E)=0.437 E(BOND)=54.504 E(ANGL)=38.549 | | E(DIHE)=8.224 E(IMPR)=5.053 E(VDW )=40.294 E(ELEC)=46.294 | | E(HARM)=25.857 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-613.509 E(kin)=6988.110 temperature=491.898 | | Etotal =-7601.618 grad(E)=37.587 E(BOND)=2546.011 E(ANGL)=1848.656 | | E(DIHE)=672.718 E(IMPR)=122.066 E(VDW )=780.193 E(ELEC)=-15242.641 | | E(HARM)=1628.694 E(CDIH)=9.818 E(NCS )=0.000 E(NOE )=32.866 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=758.239 E(kin)=257.459 temperature=18.123 | | Etotal =589.527 grad(E)=1.151 E(BOND)=127.557 E(ANGL)=92.529 | | E(DIHE)=9.783 E(IMPR)=5.353 E(VDW )=69.572 E(ELEC)=134.171 | | E(HARM)=348.543 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=4.989 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.02787 -0.03391 0.00799 ang. mom. [amu A/ps] : 135679.89761 238750.64596 160217.89181 kin. ener. [Kcal/mol] : 0.56686 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: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4766 SELRPN: 0 atoms have been selected out of 4766 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.06086 -0.00220 -0.01671 ang. mom. [amu A/ps] : 18281.76081-128577.62974 -78367.26009 kin. ener. [Kcal/mol] : 1.13584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 12175 exclusions, 4145 interactions(1-4) and 8030 GB exclusions NBONDS: found 462244 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)=-833.990 E(kin)=7015.207 temperature=493.805 | | Etotal =-7849.197 grad(E)=36.688 E(BOND)=2482.188 E(ANGL)=1850.970 | | E(DIHE)=2087.243 E(IMPR)=125.872 E(VDW )=719.684 E(ELEC)=-15158.527 | | E(HARM)=0.000 E(CDIH)=9.943 E(NCS )=0.000 E(NOE )=33.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-738.620 E(kin)=7155.579 temperature=503.686 | | Etotal =-7894.200 grad(E)=36.970 E(BOND)=2427.415 E(ANGL)=1987.561 | | E(DIHE)=1716.235 E(IMPR)=144.869 E(VDW )=670.722 E(ELEC)=-14886.082 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=33.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-683.535 E(kin)=7094.914 temperature=499.416 | | Etotal =-7778.449 grad(E)=37.111 E(BOND)=2476.705 E(ANGL)=1945.372 | | E(DIHE)=1870.584 E(IMPR)=139.773 E(VDW )=798.938 E(ELEC)=-15054.609 | | E(HARM)=0.000 E(CDIH)=12.205 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=85.307 E(kin)=92.896 temperature=6.539 | | Etotal =110.918 grad(E)=0.343 E(BOND)=77.826 E(ANGL)=55.908 | | E(DIHE)=104.840 E(IMPR)=4.012 E(VDW )=68.523 E(ELEC)=118.676 | | E(HARM)=0.000 E(CDIH)=4.354 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463584 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1031.825 E(kin)=7066.894 temperature=497.443 | | Etotal =-8098.718 grad(E)=36.756 E(BOND)=2352.214 E(ANGL)=2065.799 | | E(DIHE)=1630.028 E(IMPR)=170.060 E(VDW )=499.706 E(ELEC)=-14871.441 | | E(HARM)=0.000 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=44.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-925.987 E(kin)=7136.908 temperature=502.372 | | Etotal =-8062.895 grad(E)=36.755 E(BOND)=2419.789 E(ANGL)=1962.555 | | E(DIHE)=1665.836 E(IMPR)=157.466 E(VDW )=587.799 E(ELEC)=-14911.397 | | E(HARM)=0.000 E(CDIH)=12.447 E(NCS )=0.000 E(NOE )=42.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.670 E(kin)=62.855 temperature=4.424 | | Etotal =91.586 grad(E)=0.270 E(BOND)=63.257 E(ANGL)=42.290 | | E(DIHE)=22.442 E(IMPR)=7.534 E(VDW )=54.627 E(ELEC)=42.267 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-804.761 E(kin)=7115.911 temperature=500.894 | | Etotal =-7920.672 grad(E)=36.933 E(BOND)=2448.247 E(ANGL)=1953.963 | | E(DIHE)=1768.210 E(IMPR)=148.620 E(VDW )=693.368 E(ELEC)=-14983.003 | | E(HARM)=0.000 E(CDIH)=12.326 E(NCS )=0.000 E(NOE )=37.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.120 E(kin)=82.043 temperature=5.775 | | Etotal =174.851 grad(E)=0.357 E(BOND)=76.413 E(ANGL)=50.308 | | E(DIHE)=127.389 E(IMPR)=10.709 E(VDW )=122.412 E(ELEC)=114.292 | | E(HARM)=0.000 E(CDIH)=4.159 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1157.648 E(kin)=7142.547 temperature=502.769 | | Etotal =-8300.195 grad(E)=36.668 E(BOND)=2374.363 E(ANGL)=2021.463 | | E(DIHE)=1572.335 E(IMPR)=175.368 E(VDW )=656.288 E(ELEC)=-15144.335 | | E(HARM)=0.000 E(CDIH)=6.567 E(NCS )=0.000 E(NOE )=37.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1134.658 E(kin)=7121.988 temperature=501.322 | | Etotal =-8256.646 grad(E)=36.484 E(BOND)=2383.543 E(ANGL)=2014.062 | | E(DIHE)=1594.324 E(IMPR)=179.274 E(VDW )=555.591 E(ELEC)=-15042.506 | | E(HARM)=0.000 E(CDIH)=13.747 E(NCS )=0.000 E(NOE )=45.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.435 E(kin)=65.409 temperature=4.604 | | Etotal =69.933 grad(E)=0.421 E(BOND)=57.924 E(ANGL)=33.446 | | E(DIHE)=16.860 E(IMPR)=7.328 E(VDW )=59.609 E(ELEC)=83.575 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=8.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-914.726 E(kin)=7117.937 temperature=501.036 | | Etotal =-8032.663 grad(E)=36.784 E(BOND)=2426.679 E(ANGL)=1973.996 | | E(DIHE)=1710.248 E(IMPR)=158.838 E(VDW )=647.443 E(ELEC)=-15002.837 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=40.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=200.142 E(kin)=76.953 temperature=5.417 | | Etotal =217.017 grad(E)=0.434 E(BOND)=77.081 E(ANGL)=53.505 | | E(DIHE)=132.788 E(IMPR)=17.412 E(VDW )=124.067 E(ELEC)=108.736 | | E(HARM)=0.000 E(CDIH)=4.024 E(NCS )=0.000 E(NOE )=8.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1297.574 E(kin)=7167.358 temperature=504.515 | | Etotal =-8464.932 grad(E)=36.043 E(BOND)=2349.675 E(ANGL)=2072.274 | | E(DIHE)=1600.151 E(IMPR)=169.871 E(VDW )=661.550 E(ELEC)=-15363.661 | | E(HARM)=0.000 E(CDIH)=11.960 E(NCS )=0.000 E(NOE )=33.247 | | 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)=-1206.690 E(kin)=7120.301 temperature=501.203 | | Etotal =-8326.991 grad(E)=36.349 E(BOND)=2371.142 E(ANGL)=2038.586 | | E(DIHE)=1583.775 E(IMPR)=175.135 E(VDW )=671.679 E(ELEC)=-15224.385 | | E(HARM)=0.000 E(CDIH)=12.869 E(NCS )=0.000 E(NOE )=44.207 | | 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)=37.683 E(kin)=49.848 temperature=3.509 | | Etotal =67.524 grad(E)=0.223 E(BOND)=51.804 E(ANGL)=34.090 | | E(DIHE)=8.045 E(IMPR)=5.797 E(VDW )=25.699 E(ELEC)=49.903 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=7.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-987.717 E(kin)=7118.528 temperature=501.078 | | Etotal =-8106.245 grad(E)=36.675 E(BOND)=2412.795 E(ANGL)=1990.144 | | E(DIHE)=1678.630 E(IMPR)=162.912 E(VDW )=653.502 E(ELEC)=-15058.224 | | E(HARM)=0.000 E(CDIH)=12.817 E(NCS )=0.000 E(NOE )=41.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=215.362 E(kin)=71.159 temperature=5.009 | | Etotal =229.576 grad(E)=0.435 E(BOND)=75.533 E(ANGL)=56.744 | | E(DIHE)=127.435 E(IMPR)=16.899 E(VDW )=108.718 E(ELEC)=136.723 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=8.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1566.706 E(kin)=7072.088 temperature=497.809 | | Etotal =-8638.794 grad(E)=35.903 E(BOND)=2388.698 E(ANGL)=2007.427 | | E(DIHE)=1588.287 E(IMPR)=176.946 E(VDW )=644.600 E(ELEC)=-15521.427 | | E(HARM)=0.000 E(CDIH)=17.944 E(NCS )=0.000 E(NOE )=58.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1412.877 E(kin)=7134.412 temperature=502.196 | | Etotal =-8547.289 grad(E)=36.127 E(BOND)=2340.712 E(ANGL)=2024.919 | | E(DIHE)=1596.355 E(IMPR)=170.638 E(VDW )=632.852 E(ELEC)=-15377.944 | | E(HARM)=0.000 E(CDIH)=14.453 E(NCS )=0.000 E(NOE )=50.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.673 E(kin)=48.480 temperature=3.413 | | Etotal =88.781 grad(E)=0.288 E(BOND)=53.673 E(ANGL)=41.917 | | E(DIHE)=5.695 E(IMPR)=1.819 E(VDW )=13.887 E(ELEC)=57.970 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=7.425 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-1072.749 E(kin)=7121.705 temperature=501.302 | | Etotal =-8194.454 grad(E)=36.566 E(BOND)=2398.378 E(ANGL)=1997.099 | | E(DIHE)=1662.175 E(IMPR)=164.457 E(VDW )=649.372 E(ELEC)=-15122.168 | | E(HARM)=0.000 E(CDIH)=13.144 E(NCS )=0.000 E(NOE )=43.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=258.785 E(kin)=67.537 temperature=4.754 | | Etotal =273.612 grad(E)=0.465 E(BOND)=77.277 E(ANGL)=55.864 | | E(DIHE)=118.665 E(IMPR)=15.449 E(VDW )=97.788 E(ELEC)=178.835 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=9.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1627.282 E(kin)=7113.124 temperature=500.698 | | Etotal =-8740.406 grad(E)=35.465 E(BOND)=2355.646 E(ANGL)=1907.729 | | E(DIHE)=1563.980 E(IMPR)=173.928 E(VDW )=643.132 E(ELEC)=-15440.636 | | E(HARM)=0.000 E(CDIH)=15.267 E(NCS )=0.000 E(NOE )=40.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1593.797 E(kin)=7110.615 temperature=500.521 | | Etotal =-8704.411 grad(E)=35.803 E(BOND)=2310.504 E(ANGL)=2021.793 | | E(DIHE)=1573.421 E(IMPR)=173.992 E(VDW )=590.392 E(ELEC)=-15445.280 | | E(HARM)=0.000 E(CDIH)=14.516 E(NCS )=0.000 E(NOE )=56.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.819 E(kin)=42.960 temperature=3.024 | | Etotal =45.693 grad(E)=0.263 E(BOND)=50.440 E(ANGL)=39.086 | | E(DIHE)=11.222 E(IMPR)=4.608 E(VDW )=24.280 E(ELEC)=44.320 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=6.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1159.591 E(kin)=7119.856 temperature=501.171 | | Etotal =-8279.447 grad(E)=36.438 E(BOND)=2383.733 E(ANGL)=2001.214 | | E(DIHE)=1647.383 E(IMPR)=166.046 E(VDW )=639.542 E(ELEC)=-15176.020 | | E(HARM)=0.000 E(CDIH)=13.373 E(NCS )=0.000 E(NOE )=45.282 | | E(COUP)=0.000 E(CARB)=0.000 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)=305.932 E(kin)=64.232 temperature=4.521 | | Etotal =314.409 grad(E)=0.522 E(BOND)=80.455 E(ANGL)=54.221 | | E(DIHE)=113.356 E(IMPR)=14.665 E(VDW )=92.467 E(ELEC)=203.665 | | E(HARM)=0.000 E(CDIH)=3.829 E(NCS )=0.000 E(NOE )=9.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1653.642 E(kin)=7123.513 temperature=501.429 | | Etotal =-8777.155 grad(E)=35.754 E(BOND)=2424.598 E(ANGL)=1962.678 | | E(DIHE)=1577.333 E(IMPR)=195.204 E(VDW )=674.313 E(ELEC)=-15666.039 | | E(HARM)=0.000 E(CDIH)=11.011 E(NCS )=0.000 E(NOE )=43.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1620.144 E(kin)=7107.588 temperature=500.308 | | Etotal =-8727.732 grad(E)=35.777 E(BOND)=2305.658 E(ANGL)=2001.901 | | E(DIHE)=1565.571 E(IMPR)=179.445 E(VDW )=663.200 E(ELEC)=-15507.883 | | E(HARM)=0.000 E(CDIH)=13.421 E(NCS )=0.000 E(NOE )=50.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.503 E(kin)=50.045 temperature=3.523 | | Etotal =54.053 grad(E)=0.349 E(BOND)=52.380 E(ANGL)=39.659 | | E(DIHE)=8.710 E(IMPR)=7.304 E(VDW )=31.241 E(ELEC)=80.077 | | E(HARM)=0.000 E(CDIH)=3.379 E(NCS )=0.000 E(NOE )=6.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1225.384 E(kin)=7118.104 temperature=501.048 | | Etotal =-8343.488 grad(E)=36.344 E(BOND)=2372.579 E(ANGL)=2001.313 | | E(DIHE)=1635.695 E(IMPR)=167.960 E(VDW )=642.921 E(ELEC)=-15223.429 | | E(HARM)=0.000 E(CDIH)=13.380 E(NCS )=0.000 E(NOE )=46.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=325.989 E(kin)=62.550 temperature=4.403 | | Etotal =331.294 grad(E)=0.552 E(BOND)=81.772 E(ANGL)=52.390 | | E(DIHE)=108.831 E(IMPR)=14.627 E(VDW )=86.814 E(ELEC)=223.507 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=9.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 490556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1725.319 E(kin)=7179.655 temperature=505.381 | | Etotal =-8904.974 grad(E)=35.539 E(BOND)=2303.347 E(ANGL)=1961.944 | | E(DIHE)=1564.314 E(IMPR)=196.079 E(VDW )=688.615 E(ELEC)=-15666.880 | | E(HARM)=0.000 E(CDIH)=12.815 E(NCS )=0.000 E(NOE )=34.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1689.777 E(kin)=7113.743 temperature=500.741 | | Etotal =-8803.520 grad(E)=35.750 E(BOND)=2302.579 E(ANGL)=2033.126 | | E(DIHE)=1572.720 E(IMPR)=195.676 E(VDW )=654.233 E(ELEC)=-15625.276 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=46.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.815 E(kin)=43.703 temperature=3.076 | | Etotal =45.499 grad(E)=0.225 E(BOND)=37.514 E(ANGL)=41.059 | | E(DIHE)=13.079 E(IMPR)=3.212 E(VDW )=12.856 E(ELEC)=25.415 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=11.083 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1283.433 E(kin)=7117.559 temperature=501.010 | | Etotal =-8400.992 grad(E)=36.270 E(BOND)=2363.829 E(ANGL)=2005.289 | | E(DIHE)=1627.823 E(IMPR)=171.425 E(VDW )=644.335 E(ELEC)=-15273.660 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=46.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=341.486 E(kin)=60.534 temperature=4.261 | | Etotal =345.604 grad(E)=0.558 E(BOND)=81.010 E(ANGL)=52.183 | | E(DIHE)=104.014 E(IMPR)=16.508 E(VDW )=81.420 E(ELEC)=247.899 | | E(HARM)=0.000 E(CDIH)=3.928 E(NCS )=0.000 E(NOE )=9.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1783.053 E(kin)=7034.346 temperature=495.152 | | Etotal =-8817.399 grad(E)=36.025 E(BOND)=2327.331 E(ANGL)=2027.735 | | E(DIHE)=1558.023 E(IMPR)=190.246 E(VDW )=624.364 E(ELEC)=-15617.567 | | E(HARM)=0.000 E(CDIH)=18.971 E(NCS )=0.000 E(NOE )=53.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1817.025 E(kin)=7108.190 temperature=500.350 | | Etotal =-8925.215 grad(E)=35.549 E(BOND)=2280.890 E(ANGL)=1982.079 | | E(DIHE)=1556.952 E(IMPR)=189.814 E(VDW )=614.448 E(ELEC)=-15612.683 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=49.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.421 E(kin)=62.193 temperature=4.378 | | Etotal =72.806 grad(E)=0.340 E(BOND)=41.757 E(ANGL)=46.130 | | E(DIHE)=13.570 E(IMPR)=3.762 E(VDW )=33.986 E(ELEC)=29.042 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=8.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1342.721 E(kin)=7116.518 temperature=500.936 | | Etotal =-8459.239 grad(E)=36.190 E(BOND)=2354.614 E(ANGL)=2002.710 | | E(DIHE)=1619.949 E(IMPR)=173.468 E(VDW )=641.015 E(ELEC)=-15311.329 | | E(HARM)=0.000 E(CDIH)=13.767 E(NCS )=0.000 E(NOE )=46.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=363.414 E(kin)=60.792 temperature=4.279 | | Etotal =365.926 grad(E)=0.584 E(BOND)=81.894 E(ANGL)=52.059 | | E(DIHE)=100.664 E(IMPR)=16.649 E(VDW )=78.162 E(ELEC)=257.043 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=9.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1893.158 E(kin)=7097.346 temperature=499.587 | | Etotal =-8990.504 grad(E)=35.860 E(BOND)=2275.980 E(ANGL)=2031.871 | | E(DIHE)=1544.656 E(IMPR)=183.938 E(VDW )=581.815 E(ELEC)=-15695.881 | | E(HARM)=0.000 E(CDIH)=27.449 E(NCS )=0.000 E(NOE )=59.668 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1858.259 E(kin)=7118.075 temperature=501.046 | | Etotal =-8976.334 grad(E)=35.558 E(BOND)=2281.799 E(ANGL)=2006.338 | | E(DIHE)=1549.482 E(IMPR)=183.332 E(VDW )=605.736 E(ELEC)=-15673.509 | | E(HARM)=0.000 E(CDIH)=15.403 E(NCS )=0.000 E(NOE )=55.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.593 E(kin)=45.273 temperature=3.187 | | Etotal =60.876 grad(E)=0.219 E(BOND)=41.105 E(ANGL)=43.166 | | E(DIHE)=6.270 E(IMPR)=4.263 E(VDW )=15.590 E(ELEC)=46.198 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=7.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1394.275 E(kin)=7116.673 temperature=500.947 | | Etotal =-8510.948 grad(E)=36.126 E(BOND)=2347.332 E(ANGL)=2003.073 | | E(DIHE)=1612.902 E(IMPR)=174.454 E(VDW )=637.487 E(ELEC)=-15347.547 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=47.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=378.219 E(kin)=59.424 temperature=4.183 | | Etotal =380.719 grad(E)=0.589 E(BOND)=81.744 E(ANGL)=51.251 | | E(DIHE)=97.831 E(IMPR)=16.126 E(VDW )=75.064 E(ELEC)=267.363 | | E(HARM)=0.000 E(CDIH)=4.097 E(NCS )=0.000 E(NOE )=9.926 | | 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 507971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1958.210 E(kin)=7012.039 temperature=493.582 | | Etotal =-8970.248 grad(E)=35.581 E(BOND)=2335.817 E(ANGL)=2031.458 | | E(DIHE)=1511.652 E(IMPR)=198.644 E(VDW )=562.252 E(ELEC)=-15666.204 | | E(HARM)=0.000 E(CDIH)=10.277 E(NCS )=0.000 E(NOE )=45.855 | | 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)=-1934.185 E(kin)=7107.931 temperature=500.332 | | Etotal =-9042.115 grad(E)=35.438 E(BOND)=2268.997 E(ANGL)=1997.878 | | E(DIHE)=1521.583 E(IMPR)=183.656 E(VDW )=565.905 E(ELEC)=-15639.003 | | E(HARM)=0.000 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=45.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.818 E(kin)=40.614 temperature=2.859 | | Etotal =41.341 grad(E)=0.228 E(BOND)=34.377 E(ANGL)=50.344 | | E(DIHE)=16.307 E(IMPR)=6.536 E(VDW )=25.801 E(ELEC)=33.307 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=10.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1443.357 E(kin)=7115.879 temperature=500.891 | | Etotal =-8559.236 grad(E)=36.064 E(BOND)=2340.211 E(ANGL)=2002.601 | | E(DIHE)=1604.600 E(IMPR)=175.291 E(VDW )=630.979 E(ELEC)=-15374.043 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=47.232 | | E(COUP)=0.000 E(CARB)=0.000 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)=392.652 E(kin)=58.021 temperature=4.084 | | Etotal =394.008 grad(E)=0.600 E(BOND)=81.788 E(ANGL)=51.191 | | E(DIHE)=97.026 E(IMPR)=15.726 E(VDW )=74.876 E(ELEC)=268.525 | | E(HARM)=0.000 E(CDIH)=4.083 E(NCS )=0.000 E(NOE )=9.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 515640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2068.368 E(kin)=7164.848 temperature=504.338 | | Etotal =-9233.216 grad(E)=35.025 E(BOND)=2299.632 E(ANGL)=1999.289 | | E(DIHE)=1538.142 E(IMPR)=177.398 E(VDW )=592.457 E(ELEC)=-15894.244 | | E(HARM)=0.000 E(CDIH)=13.203 E(NCS )=0.000 E(NOE )=40.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1990.362 E(kin)=7120.899 temperature=501.245 | | Etotal =-9111.260 grad(E)=35.296 E(BOND)=2263.493 E(ANGL)=2006.662 | | E(DIHE)=1530.836 E(IMPR)=186.624 E(VDW )=637.037 E(ELEC)=-15796.218 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=46.407 | | 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)=53.885 E(kin)=36.628 temperature=2.578 | | Etotal =67.578 grad(E)=0.198 E(BOND)=46.822 E(ANGL)=38.449 | | E(DIHE)=7.942 E(IMPR)=5.660 E(VDW )=33.409 E(ELEC)=84.174 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=8.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1488.941 E(kin)=7116.297 temperature=500.921 | | Etotal =-8605.238 grad(E)=36.000 E(BOND)=2333.818 E(ANGL)=2002.939 | | E(DIHE)=1598.453 E(IMPR)=176.235 E(VDW )=631.484 E(ELEC)=-15409.224 | | E(HARM)=0.000 E(CDIH)=13.894 E(NCS )=0.000 E(NOE )=47.163 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=405.495 E(kin)=56.566 temperature=3.982 | | Etotal =407.387 grad(E)=0.615 E(BOND)=82.244 E(ANGL)=50.265 | | E(DIHE)=95.134 E(IMPR)=15.465 E(VDW )=72.353 E(ELEC)=283.377 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=9.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2057.800 E(kin)=7098.742 temperature=499.685 | | Etotal =-9156.542 grad(E)=35.860 E(BOND)=2297.780 E(ANGL)=2023.934 | | E(DIHE)=1543.606 E(IMPR)=176.894 E(VDW )=581.384 E(ELEC)=-15837.954 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=47.397 | | 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)=-2058.608 E(kin)=7101.330 temperature=499.867 | | Etotal =-9159.938 grad(E)=35.341 E(BOND)=2257.026 E(ANGL)=2035.248 | | E(DIHE)=1552.177 E(IMPR)=183.074 E(VDW )=554.192 E(ELEC)=-15792.443 | | E(HARM)=0.000 E(CDIH)=12.943 E(NCS )=0.000 E(NOE )=37.844 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.296 E(kin)=53.810 temperature=3.788 | | Etotal =55.764 grad(E)=0.261 E(BOND)=47.287 E(ANGL)=39.150 | | E(DIHE)=6.524 E(IMPR)=4.721 E(VDW )=34.489 E(ELEC)=36.853 | | E(HARM)=0.000 E(CDIH)=3.324 E(NCS )=0.000 E(NOE )=5.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1532.762 E(kin)=7115.146 temperature=500.840 | | Etotal =-8647.907 grad(E)=35.949 E(BOND)=2327.910 E(ANGL)=2005.424 | | E(DIHE)=1594.894 E(IMPR)=176.761 E(VDW )=625.539 E(ELEC)=-15438.703 | | E(HARM)=0.000 E(CDIH)=13.820 E(NCS )=0.000 E(NOE )=46.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=418.195 E(kin)=56.499 temperature=3.977 | | Etotal =418.670 grad(E)=0.620 E(BOND)=82.671 E(ANGL)=50.242 | | E(DIHE)=92.248 E(IMPR)=15.027 E(VDW )=73.130 E(ELEC)=290.959 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 527724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2041.641 E(kin)=7067.515 temperature=497.487 | | Etotal =-9109.156 grad(E)=35.826 E(BOND)=2273.790 E(ANGL)=2089.953 | | E(DIHE)=1528.479 E(IMPR)=177.949 E(VDW )=488.260 E(ELEC)=-15734.374 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=52.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2045.399 E(kin)=7101.036 temperature=499.847 | | Etotal =-9146.435 grad(E)=35.329 E(BOND)=2243.947 E(ANGL)=2026.915 | | E(DIHE)=1547.093 E(IMPR)=180.084 E(VDW )=546.877 E(ELEC)=-15753.939 | | E(HARM)=0.000 E(CDIH)=16.659 E(NCS )=0.000 E(NOE )=45.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.504 E(kin)=46.195 temperature=3.252 | | Etotal =50.822 grad(E)=0.301 E(BOND)=30.390 E(ANGL)=41.591 | | E(DIHE)=12.263 E(IMPR)=2.654 E(VDW )=34.106 E(ELEC)=28.841 | | E(HARM)=0.000 E(CDIH)=3.905 E(NCS )=0.000 E(NOE )=7.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1569.379 E(kin)=7114.138 temperature=500.769 | | Etotal =-8683.516 grad(E)=35.905 E(BOND)=2321.913 E(ANGL)=2006.960 | | E(DIHE)=1591.479 E(IMPR)=176.999 E(VDW )=619.920 E(ELEC)=-15461.220 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=46.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=424.117 E(kin)=55.945 temperature=3.938 | | Etotal =423.595 grad(E)=0.624 E(BOND)=82.945 E(ANGL)=49.981 | | E(DIHE)=89.800 E(IMPR)=14.523 E(VDW )=73.888 E(ELEC)=291.995 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=9.710 | | 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 532817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537046 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2037.288 E(kin)=7188.526 temperature=506.005 | | Etotal =-9225.814 grad(E)=35.194 E(BOND)=2188.162 E(ANGL)=2073.297 | | E(DIHE)=1493.219 E(IMPR)=179.221 E(VDW )=603.375 E(ELEC)=-15829.418 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=52.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2001.151 E(kin)=7104.223 temperature=500.071 | | Etotal =-9105.375 grad(E)=35.354 E(BOND)=2246.128 E(ANGL)=2071.550 | | E(DIHE)=1513.281 E(IMPR)=183.425 E(VDW )=529.135 E(ELEC)=-15709.690 | | E(HARM)=0.000 E(CDIH)=10.564 E(NCS )=0.000 E(NOE )=50.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.350 E(kin)=45.623 temperature=3.211 | | Etotal =55.114 grad(E)=0.228 E(BOND)=37.746 E(ANGL)=33.116 | | E(DIHE)=11.774 E(IMPR)=7.006 E(VDW )=39.335 E(ELEC)=50.647 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=8.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1598.163 E(kin)=7113.477 temperature=500.722 | | Etotal =-8711.640 grad(E)=35.868 E(BOND)=2316.861 E(ANGL)=2011.266 | | E(DIHE)=1586.266 E(IMPR)=177.427 E(VDW )=613.868 E(ELEC)=-15477.784 | | E(HARM)=0.000 E(CDIH)=13.793 E(NCS )=0.000 E(NOE )=46.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=423.753 E(kin)=55.372 temperature=3.898 | | Etotal =422.785 grad(E)=0.621 E(BOND)=82.907 E(ANGL)=51.617 | | E(DIHE)=88.973 E(IMPR)=14.237 E(VDW )=75.574 E(ELEC)=289.118 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=9.682 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2168.828 E(kin)=7013.295 temperature=493.671 | | Etotal =-9182.123 grad(E)=35.600 E(BOND)=2259.649 E(ANGL)=2034.035 | | E(DIHE)=1515.017 E(IMPR)=155.915 E(VDW )=536.199 E(ELEC)=-15757.556 | | E(HARM)=0.000 E(CDIH)=20.810 E(NCS )=0.000 E(NOE )=53.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.445 E(kin)=7116.411 temperature=500.929 | | Etotal =-9217.856 grad(E)=35.229 E(BOND)=2245.376 E(ANGL)=1997.198 | | E(DIHE)=1507.729 E(IMPR)=175.377 E(VDW )=577.437 E(ELEC)=-15778.105 | | E(HARM)=0.000 E(CDIH)=11.719 E(NCS )=0.000 E(NOE )=45.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.687 E(kin)=49.061 temperature=3.453 | | Etotal =61.406 grad(E)=0.250 E(BOND)=47.852 E(ANGL)=32.135 | | E(DIHE)=11.335 E(IMPR)=10.584 E(VDW )=28.810 E(ELEC)=27.330 | | E(HARM)=0.000 E(CDIH)=2.748 E(NCS )=0.000 E(NOE )=8.225 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1629.619 E(kin)=7113.660 temperature=500.735 | | Etotal =-8743.279 grad(E)=35.828 E(BOND)=2312.393 E(ANGL)=2010.386 | | E(DIHE)=1581.357 E(IMPR)=177.299 E(VDW )=611.591 E(ELEC)=-15496.554 | | E(HARM)=0.000 E(CDIH)=13.663 E(NCS )=0.000 E(NOE )=46.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=428.122 E(kin)=55.003 temperature=3.872 | | Etotal =427.581 grad(E)=0.624 E(BOND)=82.985 E(ANGL)=50.734 | | E(DIHE)=88.266 E(IMPR)=14.045 E(VDW )=74.055 E(ELEC)=289.303 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=9.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2080.538 E(kin)=7100.885 temperature=499.836 | | Etotal =-9181.423 grad(E)=35.557 E(BOND)=2203.755 E(ANGL)=2066.399 | | E(DIHE)=1517.249 E(IMPR)=173.672 E(VDW )=458.524 E(ELEC)=-15656.104 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=43.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.456 E(kin)=7095.128 temperature=499.431 | | Etotal =-9218.584 grad(E)=35.247 E(BOND)=2240.944 E(ANGL)=2021.045 | | E(DIHE)=1509.468 E(IMPR)=172.723 E(VDW )=459.398 E(ELEC)=-15683.184 | | E(HARM)=0.000 E(CDIH)=14.503 E(NCS )=0.000 E(NOE )=46.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.235 E(kin)=44.017 temperature=3.098 | | Etotal =46.437 grad(E)=0.351 E(BOND)=46.655 E(ANGL)=27.541 | | E(DIHE)=6.899 E(IMPR)=4.603 E(VDW )=52.339 E(ELEC)=52.921 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=5.644 | | 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 850 steps ----------------------------- | E(kin)+E(total)=-1658.668 E(kin)=7112.570 temperature=500.659 | | Etotal =-8771.238 grad(E)=35.794 E(BOND)=2308.190 E(ANGL)=2011.013 | | E(DIHE)=1577.129 E(IMPR)=177.030 E(VDW )=602.638 E(ELEC)=-15507.533 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=46.582 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=431.305 E(kin)=54.593 temperature=3.843 | | Etotal =429.774 grad(E)=0.627 E(BOND)=83.018 E(ANGL)=49.733 | | E(DIHE)=87.301 E(IMPR)=13.714 E(VDW )=81.272 E(ELEC)=284.370 | | E(HARM)=0.000 E(CDIH)=4.155 E(NCS )=0.000 E(NOE )=9.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2190.489 E(kin)=7113.995 temperature=500.759 | | Etotal =-9304.484 grad(E)=34.973 E(BOND)=2227.218 E(ANGL)=2058.768 | | E(DIHE)=1514.045 E(IMPR)=184.522 E(VDW )=489.320 E(ELEC)=-15840.383 | | E(HARM)=0.000 E(CDIH)=8.182 E(NCS )=0.000 E(NOE )=53.845 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2117.660 E(kin)=7116.231 temperature=500.916 | | Etotal =-9233.891 grad(E)=35.203 E(BOND)=2244.204 E(ANGL)=2013.602 | | E(DIHE)=1515.472 E(IMPR)=184.444 E(VDW )=481.642 E(ELEC)=-15735.227 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=46.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.752 E(kin)=46.403 temperature=3.266 | | Etotal =60.972 grad(E)=0.258 E(BOND)=31.517 E(ANGL)=33.084 | | E(DIHE)=9.321 E(IMPR)=5.100 E(VDW )=26.168 E(ELEC)=76.696 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1684.167 E(kin)=7112.774 temperature=500.673 | | Etotal =-8796.941 grad(E)=35.761 E(BOND)=2304.635 E(ANGL)=2011.157 | | E(DIHE)=1573.703 E(IMPR)=177.442 E(VDW )=595.916 E(ELEC)=-15520.182 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=46.594 | | 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 900 steps ----------------------- | E(kin)+E(total)=432.225 E(kin)=54.177 temperature=3.814 | | Etotal =431.140 grad(E)=0.627 E(BOND)=82.336 E(ANGL)=48.961 | | E(DIHE)=86.037 E(IMPR)=13.489 E(VDW )=83.930 E(ELEC)=281.817 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=9.365 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 552139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2291.580 E(kin)=7121.691 temperature=501.301 | | Etotal =-9413.271 grad(E)=34.826 E(BOND)=2176.780 E(ANGL)=2079.799 | | E(DIHE)=1487.992 E(IMPR)=170.275 E(VDW )=463.969 E(ELEC)=-15848.686 | | E(HARM)=0.000 E(CDIH)=13.838 E(NCS )=0.000 E(NOE )=42.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2200.393 E(kin)=7115.728 temperature=500.881 | | Etotal =-9316.121 grad(E)=35.059 E(BOND)=2225.411 E(ANGL)=2037.096 | | E(DIHE)=1504.679 E(IMPR)=172.499 E(VDW )=445.768 E(ELEC)=-15768.224 | | E(HARM)=0.000 E(CDIH)=15.684 E(NCS )=0.000 E(NOE )=50.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.730 E(kin)=31.474 temperature=2.215 | | Etotal =58.669 grad(E)=0.182 E(BOND)=34.276 E(ANGL)=29.247 | | E(DIHE)=13.282 E(IMPR)=10.189 E(VDW )=27.774 E(ELEC)=55.672 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=6.842 | | 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 950 steps ----------------------------- | E(kin)+E(total)=-1711.337 E(kin)=7112.929 temperature=500.684 | | Etotal =-8824.266 grad(E)=35.724 E(BOND)=2300.466 E(ANGL)=2012.522 | | E(DIHE)=1570.071 E(IMPR)=177.182 E(VDW )=588.014 E(ELEC)=-15533.237 | | E(HARM)=0.000 E(CDIH)=13.893 E(NCS )=0.000 E(NOE )=46.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=436.299 E(kin)=53.228 temperature=3.747 | | Etotal =435.568 grad(E)=0.631 E(BOND)=82.445 E(ANGL)=48.472 | | E(DIHE)=85.203 E(IMPR)=13.381 E(VDW )=88.534 E(ELEC)=280.128 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=9.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2331.230 E(kin)=7052.574 temperature=496.435 | | Etotal =-9383.804 grad(E)=35.256 E(BOND)=2185.967 E(ANGL)=2011.474 | | E(DIHE)=1505.857 E(IMPR)=165.858 E(VDW )=472.347 E(ELEC)=-15788.795 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=47.865 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2293.060 E(kin)=7107.789 temperature=500.322 | | Etotal =-9400.850 grad(E)=34.966 E(BOND)=2213.522 E(ANGL)=2014.140 | | E(DIHE)=1492.752 E(IMPR)=170.255 E(VDW )=492.331 E(ELEC)=-15842.859 | | E(HARM)=0.000 E(CDIH)=12.907 E(NCS )=0.000 E(NOE )=46.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.288 E(kin)=34.012 temperature=2.394 | | Etotal =40.683 grad(E)=0.287 E(BOND)=42.901 E(ANGL)=35.596 | | E(DIHE)=10.696 E(IMPR)=5.754 E(VDW )=17.635 E(ELEC)=25.428 | | E(HARM)=0.000 E(CDIH)=4.126 E(NCS )=0.000 E(NOE )=7.534 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1740.423 E(kin)=7112.672 temperature=500.666 | | Etotal =-8853.095 grad(E)=35.686 E(BOND)=2296.118 E(ANGL)=2012.603 | | E(DIHE)=1566.205 E(IMPR)=176.835 E(VDW )=583.230 E(ELEC)=-15548.718 | | E(HARM)=0.000 E(CDIH)=13.844 E(NCS )=0.000 E(NOE )=46.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=443.768 E(kin)=52.447 temperature=3.692 | | Etotal =442.840 grad(E)=0.640 E(BOND)=83.117 E(ANGL)=47.912 | | E(DIHE)=84.772 E(IMPR)=13.192 E(VDW )=88.864 E(ELEC)=281.307 | | E(HARM)=0.000 E(CDIH)=4.226 E(NCS )=0.000 E(NOE )=9.222 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 561343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2347.991 E(kin)=7094.420 temperature=499.381 | | Etotal =-9442.411 grad(E)=35.113 E(BOND)=2176.912 E(ANGL)=1997.985 | | E(DIHE)=1506.633 E(IMPR)=166.507 E(VDW )=421.526 E(ELEC)=-15781.466 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=57.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2349.082 E(kin)=7105.654 temperature=500.172 | | Etotal =-9454.736 grad(E)=34.913 E(BOND)=2212.208 E(ANGL)=1985.578 | | E(DIHE)=1502.037 E(IMPR)=159.879 E(VDW )=421.058 E(ELEC)=-15792.876 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=44.728 | | 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)=21.269 E(kin)=34.019 temperature=2.395 | | Etotal =37.970 grad(E)=0.195 E(BOND)=33.521 E(ANGL)=20.742 | | E(DIHE)=9.314 E(IMPR)=5.800 E(VDW )=41.153 E(ELEC)=36.115 | | E(HARM)=0.000 E(CDIH)=2.635 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1769.407 E(kin)=7112.338 temperature=500.642 | | Etotal =-8881.745 grad(E)=35.650 E(BOND)=2292.123 E(ANGL)=2011.316 | | E(DIHE)=1563.149 E(IMPR)=176.028 E(VDW )=575.507 E(ELEC)=-15560.345 | | E(HARM)=0.000 E(CDIH)=13.787 E(NCS )=0.000 E(NOE )=46.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=452.078 E(kin)=51.740 temperature=3.642 | | Etotal =450.837 grad(E)=0.648 E(BOND)=83.380 E(ANGL)=47.327 | | E(DIHE)=83.875 E(IMPR)=13.431 E(VDW )=93.777 E(ELEC)=279.520 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=9.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2307.969 E(kin)=7134.749 temperature=502.220 | | Etotal =-9442.718 grad(E)=34.995 E(BOND)=2194.552 E(ANGL)=1971.725 | | E(DIHE)=1498.290 E(IMPR)=165.560 E(VDW )=499.251 E(ELEC)=-15829.013 | | E(HARM)=0.000 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=47.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2320.860 E(kin)=7100.092 temperature=499.780 | | Etotal =-9420.952 grad(E)=34.953 E(BOND)=2208.333 E(ANGL)=2008.728 | | E(DIHE)=1506.603 E(IMPR)=174.230 E(VDW )=458.711 E(ELEC)=-15846.039 | | E(HARM)=0.000 E(CDIH)=13.950 E(NCS )=0.000 E(NOE )=54.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.424 E(kin)=42.210 temperature=2.971 | | Etotal =44.169 grad(E)=0.221 E(BOND)=37.028 E(ANGL)=50.284 | | E(DIHE)=13.956 E(IMPR)=7.157 E(VDW )=53.184 E(ELEC)=59.833 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=5.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1794.473 E(kin)=7111.781 temperature=500.603 | | Etotal =-8906.254 grad(E)=35.618 E(BOND)=2288.314 E(ANGL)=2011.199 | | E(DIHE)=1560.579 E(IMPR)=175.946 E(VDW )=570.198 E(ELEC)=-15573.331 | | E(HARM)=0.000 E(CDIH)=13.795 E(NCS )=0.000 E(NOE )=47.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=456.404 E(kin)=51.408 temperature=3.619 | | Etotal =454.663 grad(E)=0.651 E(BOND)=83.685 E(ANGL)=47.469 | | E(DIHE)=82.842 E(IMPR)=13.216 E(VDW )=95.471 E(ELEC)=279.793 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2337.243 E(kin)=7062.934 temperature=497.165 | | Etotal =-9400.177 grad(E)=34.831 E(BOND)=2156.542 E(ANGL)=2067.565 | | E(DIHE)=1497.683 E(IMPR)=165.236 E(VDW )=515.937 E(ELEC)=-15863.920 | | E(HARM)=0.000 E(CDIH)=15.381 E(NCS )=0.000 E(NOE )=45.400 | | 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)=-2386.481 E(kin)=7103.516 temperature=500.021 | | Etotal =-9489.997 grad(E)=34.819 E(BOND)=2184.210 E(ANGL)=2023.004 | | E(DIHE)=1481.150 E(IMPR)=171.116 E(VDW )=439.839 E(ELEC)=-15846.954 | | E(HARM)=0.000 E(CDIH)=12.991 E(NCS )=0.000 E(NOE )=44.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.099 E(kin)=54.594 temperature=3.843 | | Etotal =59.263 grad(E)=0.318 E(BOND)=38.073 E(ANGL)=49.453 | | E(DIHE)=8.586 E(IMPR)=4.063 E(VDW )=48.608 E(ELEC)=47.893 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=4.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1820.213 E(kin)=7111.422 temperature=500.578 | | Etotal =-8931.634 grad(E)=35.583 E(BOND)=2283.788 E(ANGL)=2011.712 | | E(DIHE)=1557.125 E(IMPR)=175.736 E(VDW )=564.530 E(ELEC)=-15585.228 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=46.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=462.456 E(kin)=51.578 temperature=3.631 | | Etotal =460.494 grad(E)=0.660 E(BOND)=84.926 E(ANGL)=47.617 | | E(DIHE)=82.644 E(IMPR)=12.991 E(VDW )=97.611 E(ELEC)=279.452 | | E(HARM)=0.000 E(CDIH)=4.139 E(NCS )=0.000 E(NOE )=8.994 | | 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 571708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2315.370 E(kin)=7165.118 temperature=504.357 | | Etotal =-9480.488 grad(E)=34.724 E(BOND)=2185.925 E(ANGL)=2005.690 | | E(DIHE)=1502.236 E(IMPR)=169.319 E(VDW )=355.704 E(ELEC)=-15746.054 | | E(HARM)=0.000 E(CDIH)=9.716 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)=-2329.925 E(kin)=7103.564 temperature=500.025 | | Etotal =-9433.489 grad(E)=34.947 E(BOND)=2195.218 E(ANGL)=2043.412 | | E(DIHE)=1498.067 E(IMPR)=163.778 E(VDW )=450.484 E(ELEC)=-15842.794 | | E(HARM)=0.000 E(CDIH)=13.628 E(NCS )=0.000 E(NOE )=44.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.450 E(kin)=39.451 temperature=2.777 | | Etotal =40.817 grad(E)=0.215 E(BOND)=39.407 E(ANGL)=31.236 | | E(DIHE)=6.855 E(IMPR)=4.919 E(VDW )=50.685 E(ELEC)=73.358 | | E(HARM)=0.000 E(CDIH)=3.450 E(NCS )=0.000 E(NOE )=5.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1841.451 E(kin)=7111.094 temperature=500.555 | | Etotal =-8952.545 grad(E)=35.557 E(BOND)=2280.097 E(ANGL)=2013.033 | | E(DIHE)=1554.665 E(IMPR)=175.238 E(VDW )=559.778 E(ELEC)=-15595.959 | | E(HARM)=0.000 E(CDIH)=13.754 E(NCS )=0.000 E(NOE )=46.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=464.050 E(kin)=51.155 temperature=3.601 | | Etotal =461.893 grad(E)=0.660 E(BOND)=85.381 E(ANGL)=47.473 | | E(DIHE)=81.772 E(IMPR)=12.979 E(VDW )=98.779 E(ELEC)=278.771 | | E(HARM)=0.000 E(CDIH)=4.112 E(NCS )=0.000 E(NOE )=8.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2381.872 E(kin)=7110.428 temperature=500.508 | | Etotal =-9492.301 grad(E)=35.071 E(BOND)=2254.247 E(ANGL)=1966.738 | | E(DIHE)=1473.012 E(IMPR)=168.410 E(VDW )=421.360 E(ELEC)=-15827.930 | | E(HARM)=0.000 E(CDIH)=10.686 E(NCS )=0.000 E(NOE )=41.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2345.036 E(kin)=7111.046 temperature=500.551 | | Etotal =-9456.081 grad(E)=34.936 E(BOND)=2197.925 E(ANGL)=2030.128 | | E(DIHE)=1486.721 E(IMPR)=173.857 E(VDW )=418.222 E(ELEC)=-15814.063 | | E(HARM)=0.000 E(CDIH)=12.978 E(NCS )=0.000 E(NOE )=38.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.807 E(kin)=35.476 temperature=2.497 | | Etotal =43.888 grad(E)=0.199 E(BOND)=38.840 E(ANGL)=40.620 | | E(DIHE)=6.543 E(IMPR)=3.736 E(VDW )=33.998 E(ELEC)=42.578 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=4.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1861.594 E(kin)=7111.093 temperature=500.555 | | Etotal =-8972.686 grad(E)=35.532 E(BOND)=2276.811 E(ANGL)=2013.717 | | E(DIHE)=1551.947 E(IMPR)=175.183 E(VDW )=554.116 E(ELEC)=-15604.684 | | E(HARM)=0.000 E(CDIH)=13.723 E(NCS )=0.000 E(NOE )=46.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=465.291 E(kin)=50.621 temperature=3.563 | | Etotal =463.276 grad(E)=0.659 E(BOND)=85.545 E(ANGL)=47.337 | | E(DIHE)=81.229 E(IMPR)=12.741 E(VDW )=100.910 E(ELEC)=276.593 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=8.926 | | 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 577954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2358.932 E(kin)=7089.637 temperature=499.044 | | Etotal =-9448.569 grad(E)=34.856 E(BOND)=2218.092 E(ANGL)=2001.676 | | E(DIHE)=1488.608 E(IMPR)=161.060 E(VDW )=441.339 E(ELEC)=-15815.324 | | E(HARM)=0.000 E(CDIH)=11.696 E(NCS )=0.000 E(NOE )=44.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2351.949 E(kin)=7098.664 temperature=499.680 | | Etotal =-9450.613 grad(E)=34.955 E(BOND)=2198.809 E(ANGL)=1997.694 | | E(DIHE)=1487.274 E(IMPR)=163.175 E(VDW )=404.321 E(ELEC)=-15760.104 | | E(HARM)=0.000 E(CDIH)=13.454 E(NCS )=0.000 E(NOE )=44.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.367 E(kin)=37.570 temperature=2.645 | | Etotal =43.538 grad(E)=0.258 E(BOND)=41.591 E(ANGL)=31.741 | | E(DIHE)=7.922 E(IMPR)=2.649 E(VDW )=25.054 E(ELEC)=36.773 | | E(HARM)=0.000 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=4.551 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1880.454 E(kin)=7110.614 temperature=500.521 | | Etotal =-8991.068 grad(E)=35.510 E(BOND)=2273.810 E(ANGL)=2013.100 | | E(DIHE)=1549.459 E(IMPR)=174.721 E(VDW )=548.355 E(ELEC)=-15610.661 | | E(HARM)=0.000 E(CDIH)=13.713 E(NCS )=0.000 E(NOE )=46.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=465.932 E(kin)=50.239 temperature=3.536 | | Etotal =463.563 grad(E)=0.658 E(BOND)=85.604 E(ANGL)=46.935 | | E(DIHE)=80.632 E(IMPR)=12.716 E(VDW )=103.175 E(ELEC)=272.959 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=8.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2293.891 E(kin)=7158.619 temperature=503.900 | | Etotal =-9452.509 grad(E)=35.492 E(BOND)=2290.279 E(ANGL)=1949.131 | | E(DIHE)=1473.657 E(IMPR)=152.060 E(VDW )=417.313 E(ELEC)=-15800.071 | | E(HARM)=0.000 E(CDIH)=13.095 E(NCS )=0.000 E(NOE )=52.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2296.153 E(kin)=7098.532 temperature=499.670 | | Etotal =-9394.685 grad(E)=35.176 E(BOND)=2216.215 E(ANGL)=1984.834 | | E(DIHE)=1488.357 E(IMPR)=155.751 E(VDW )=454.846 E(ELEC)=-15752.719 | | E(HARM)=0.000 E(CDIH)=13.876 E(NCS )=0.000 E(NOE )=44.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.540 E(kin)=44.784 temperature=3.152 | | Etotal =58.598 grad(E)=0.205 E(BOND)=32.492 E(ANGL)=26.151 | | E(DIHE)=6.030 E(IMPR)=2.073 E(VDW )=18.090 E(ELEC)=40.084 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=4.926 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1895.850 E(kin)=7110.167 temperature=500.489 | | Etotal =-9006.017 grad(E)=35.497 E(BOND)=2271.677 E(ANGL)=2012.053 | | E(DIHE)=1547.196 E(IMPR)=174.018 E(VDW )=544.892 E(ELEC)=-15615.923 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=46.350 | | 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 1350 steps ----------------------- | E(kin)+E(total)=464.003 E(kin)=50.099 temperature=3.527 | | Etotal =461.377 grad(E)=0.650 E(BOND)=84.935 E(ANGL)=46.638 | | E(DIHE)=79.970 E(IMPR)=12.988 E(VDW )=102.834 E(ELEC)=269.307 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=8.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2300.712 E(kin)=7119.646 temperature=501.157 | | Etotal =-9420.358 grad(E)=35.312 E(BOND)=2271.887 E(ANGL)=1973.024 | | E(DIHE)=1507.862 E(IMPR)=160.898 E(VDW )=377.186 E(ELEC)=-15771.458 | | E(HARM)=0.000 E(CDIH)=17.032 E(NCS )=0.000 E(NOE )=43.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2329.948 E(kin)=7102.260 temperature=499.933 | | Etotal =-9432.208 grad(E)=35.217 E(BOND)=2214.431 E(ANGL)=1986.304 | | E(DIHE)=1481.025 E(IMPR)=156.248 E(VDW )=398.685 E(ELEC)=-15719.773 | | E(HARM)=0.000 E(CDIH)=11.905 E(NCS )=0.000 E(NOE )=38.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.414 E(kin)=40.259 temperature=2.834 | | Etotal =46.822 grad(E)=0.225 E(BOND)=31.771 E(ANGL)=36.094 | | E(DIHE)=14.519 E(IMPR)=7.365 E(VDW )=14.661 E(ELEC)=33.408 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=5.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1911.354 E(kin)=7109.885 temperature=500.470 | | Etotal =-9021.238 grad(E)=35.487 E(BOND)=2269.633 E(ANGL)=2011.134 | | E(DIHE)=1544.833 E(IMPR)=173.384 E(VDW )=539.670 E(ELEC)=-15619.632 | | E(HARM)=0.000 E(CDIH)=13.654 E(NCS )=0.000 E(NOE )=46.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=462.740 E(kin)=49.803 temperature=3.506 | | Etotal =460.000 grad(E)=0.642 E(BOND)=84.293 E(ANGL)=46.549 | | E(DIHE)=79.531 E(IMPR)=13.247 E(VDW )=104.599 E(ELEC)=265.231 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=8.728 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2488.347 E(kin)=7075.726 temperature=498.065 | | Etotal =-9564.072 grad(E)=35.173 E(BOND)=2221.407 E(ANGL)=1898.889 | | E(DIHE)=1492.035 E(IMPR)=163.526 E(VDW )=498.858 E(ELEC)=-15898.529 | | E(HARM)=0.000 E(CDIH)=14.808 E(NCS )=0.000 E(NOE )=44.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2468.133 E(kin)=7125.417 temperature=501.563 | | Etotal =-9593.549 grad(E)=35.071 E(BOND)=2210.634 E(ANGL)=1946.396 | | E(DIHE)=1487.171 E(IMPR)=168.719 E(VDW )=454.872 E(ELEC)=-15916.604 | | E(HARM)=0.000 E(CDIH)=12.114 E(NCS )=0.000 E(NOE )=43.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.508 E(kin)=48.210 temperature=3.394 | | Etotal =66.123 grad(E)=0.341 E(BOND)=41.581 E(ANGL)=39.836 | | E(DIHE)=10.925 E(IMPR)=7.055 E(VDW )=46.791 E(ELEC)=50.384 | | E(HARM)=0.000 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=6.918 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1930.553 E(kin)=7110.420 temperature=500.507 | | Etotal =-9040.973 grad(E)=35.473 E(BOND)=2267.598 E(ANGL)=2008.901 | | E(DIHE)=1542.845 E(IMPR)=173.223 E(VDW )=536.746 E(ELEC)=-15629.872 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=45.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=466.114 E(kin)=49.829 temperature=3.508 | | Etotal =464.068 grad(E)=0.638 E(BOND)=83.879 E(ANGL)=47.815 | | E(DIHE)=78.879 E(IMPR)=13.110 E(VDW )=104.301 E(ELEC)=266.356 | | E(HARM)=0.000 E(CDIH)=4.035 E(NCS )=0.000 E(NOE )=8.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581378 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2514.541 E(kin)=7089.108 temperature=499.007 | | Etotal =-9603.649 grad(E)=35.165 E(BOND)=2251.364 E(ANGL)=1955.560 | | E(DIHE)=1491.885 E(IMPR)=160.080 E(VDW )=499.567 E(ELEC)=-16011.672 | | E(HARM)=0.000 E(CDIH)=15.784 E(NCS )=0.000 E(NOE )=33.783 | | 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)=-2497.587 E(kin)=7106.991 temperature=500.266 | | Etotal =-9604.578 grad(E)=35.041 E(BOND)=2203.403 E(ANGL)=1967.585 | | E(DIHE)=1497.981 E(IMPR)=165.923 E(VDW )=476.927 E(ELEC)=-15973.006 | | E(HARM)=0.000 E(CDIH)=14.036 E(NCS )=0.000 E(NOE )=42.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.845 E(kin)=39.477 temperature=2.779 | | Etotal =44.175 grad(E)=0.250 E(BOND)=28.904 E(ANGL)=39.434 | | E(DIHE)=4.117 E(IMPR)=5.669 E(VDW )=17.204 E(ELEC)=29.012 | | E(HARM)=0.000 E(CDIH)=4.766 E(NCS )=0.000 E(NOE )=6.703 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-1949.454 E(kin)=7110.306 temperature=500.499 | | Etotal =-9059.760 grad(E)=35.459 E(BOND)=2265.458 E(ANGL)=2007.524 | | E(DIHE)=1541.349 E(IMPR)=172.979 E(VDW )=534.752 E(ELEC)=-15641.310 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=45.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=469.469 E(kin)=49.523 temperature=3.486 | | Etotal =467.419 grad(E)=0.634 E(BOND)=83.438 E(ANGL)=48.135 | | E(DIHE)=77.973 E(IMPR)=12.998 E(VDW )=103.156 E(ELEC)=269.077 | | E(HARM)=0.000 E(CDIH)=4.063 E(NCS )=0.000 E(NOE )=8.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2382.846 E(kin)=7061.458 temperature=497.061 | | Etotal =-9444.305 grad(E)=35.247 E(BOND)=2237.776 E(ANGL)=1976.318 | | E(DIHE)=1478.907 E(IMPR)=165.161 E(VDW )=391.638 E(ELEC)=-15751.142 | | E(HARM)=0.000 E(CDIH)=11.773 E(NCS )=0.000 E(NOE )=45.264 | | 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)=-2438.253 E(kin)=7086.147 temperature=498.799 | | Etotal =-9524.401 grad(E)=35.048 E(BOND)=2213.198 E(ANGL)=2003.409 | | E(DIHE)=1489.102 E(IMPR)=164.700 E(VDW )=467.251 E(ELEC)=-15914.841 | | E(HARM)=0.000 E(CDIH)=13.412 E(NCS )=0.000 E(NOE )=39.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.384 E(kin)=33.786 temperature=2.378 | | Etotal =57.286 grad(E)=0.200 E(BOND)=24.164 E(ANGL)=28.699 | | E(DIHE)=9.835 E(IMPR)=4.976 E(VDW )=45.262 E(ELEC)=95.600 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=7.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1965.222 E(kin)=7109.527 temperature=500.444 | | Etotal =-9074.748 grad(E)=35.445 E(BOND)=2263.773 E(ANGL)=2007.392 | | E(DIHE)=1539.664 E(IMPR)=172.712 E(VDW )=532.574 E(ELEC)=-15650.133 | | E(HARM)=0.000 E(CDIH)=13.609 E(NCS )=0.000 E(NOE )=45.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=469.931 E(kin)=49.279 temperature=3.469 | | Etotal =467.203 grad(E)=0.629 E(BOND)=82.713 E(ANGL)=47.637 | | E(DIHE)=77.279 E(IMPR)=12.901 E(VDW )=102.500 E(ELEC)=269.625 | | E(HARM)=0.000 E(CDIH)=4.094 E(NCS )=0.000 E(NOE )=8.700 | | 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 580355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2239.431 E(kin)=7119.823 temperature=501.169 | | Etotal =-9359.254 grad(E)=35.186 E(BOND)=2251.651 E(ANGL)=1995.181 | | E(DIHE)=1478.884 E(IMPR)=177.598 E(VDW )=469.237 E(ELEC)=-15783.206 | | E(HARM)=0.000 E(CDIH)=15.219 E(NCS )=0.000 E(NOE )=36.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2290.703 E(kin)=7087.284 temperature=498.879 | | Etotal =-9377.987 grad(E)=35.189 E(BOND)=2224.168 E(ANGL)=2021.276 | | E(DIHE)=1483.118 E(IMPR)=169.871 E(VDW )=465.727 E(ELEC)=-15795.543 | | E(HARM)=0.000 E(CDIH)=14.858 E(NCS )=0.000 E(NOE )=38.537 | | 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)=35.726 E(kin)=43.837 temperature=3.086 | | Etotal =46.814 grad(E)=0.266 E(BOND)=31.303 E(ANGL)=41.269 | | E(DIHE)=7.651 E(IMPR)=5.783 E(VDW )=30.483 E(ELEC)=46.668 | | E(HARM)=0.000 E(CDIH)=4.982 E(NCS )=0.000 E(NOE )=7.470 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1975.393 E(kin)=7108.831 temperature=500.395 | | Etotal =-9084.224 grad(E)=35.437 E(BOND)=2262.535 E(ANGL)=2007.825 | | E(DIHE)=1537.897 E(IMPR)=172.623 E(VDW )=530.485 E(ELEC)=-15654.678 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=45.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=466.027 E(kin)=49.271 temperature=3.468 | | Etotal =462.936 grad(E)=0.622 E(BOND)=81.888 E(ANGL)=47.513 | | E(DIHE)=76.708 E(IMPR)=12.748 E(VDW )=101.697 E(ELEC)=266.709 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=8.752 | | 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 578924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2285.841 E(kin)=7079.895 temperature=498.359 | | Etotal =-9365.736 grad(E)=35.445 E(BOND)=2226.318 E(ANGL)=2029.765 | | E(DIHE)=1483.696 E(IMPR)=165.788 E(VDW )=328.001 E(ELEC)=-15645.838 | | E(HARM)=0.000 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=39.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2270.450 E(kin)=7108.608 temperature=500.380 | | Etotal =-9379.058 grad(E)=35.187 E(BOND)=2216.531 E(ANGL)=2007.281 | | E(DIHE)=1491.267 E(IMPR)=163.747 E(VDW )=378.976 E(ELEC)=-15688.010 | | E(HARM)=0.000 E(CDIH)=12.736 E(NCS )=0.000 E(NOE )=38.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.015 E(kin)=40.342 temperature=2.840 | | Etotal =54.349 grad(E)=0.242 E(BOND)=31.230 E(ANGL)=27.155 | | E(DIHE)=7.739 E(IMPR)=4.830 E(VDW )=50.968 E(ELEC)=31.429 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=4.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1984.334 E(kin)=7108.825 temperature=500.395 | | Etotal =-9093.159 grad(E)=35.430 E(BOND)=2261.141 E(ANGL)=2007.809 | | E(DIHE)=1536.484 E(IMPR)=172.354 E(VDW )=525.894 E(ELEC)=-15655.688 | | E(HARM)=0.000 E(CDIH)=13.620 E(NCS )=0.000 E(NOE )=45.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=461.743 E(kin)=49.024 temperature=3.451 | | Etotal =458.758 grad(E)=0.616 E(BOND)=81.205 E(ANGL)=47.025 | | E(DIHE)=75.970 E(IMPR)=12.673 E(VDW )=103.837 E(ELEC)=262.756 | | E(HARM)=0.000 E(CDIH)=4.145 E(NCS )=0.000 E(NOE )=8.732 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2256.449 E(kin)=7115.419 temperature=500.859 | | Etotal =-9371.868 grad(E)=35.427 E(BOND)=2213.645 E(ANGL)=2111.898 | | E(DIHE)=1468.244 E(IMPR)=181.746 E(VDW )=366.527 E(ELEC)=-15785.489 | | E(HARM)=0.000 E(CDIH)=9.515 E(NCS )=0.000 E(NOE )=62.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2268.224 E(kin)=7100.198 temperature=499.788 | | Etotal =-9368.422 grad(E)=35.207 E(BOND)=2217.641 E(ANGL)=2045.197 | | E(DIHE)=1478.523 E(IMPR)=171.621 E(VDW )=334.998 E(ELEC)=-15678.521 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=48.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.576 E(kin)=38.987 temperature=2.744 | | Etotal =40.018 grad(E)=0.243 E(BOND)=32.101 E(ANGL)=37.839 | | E(DIHE)=7.557 E(IMPR)=4.736 E(VDW )=30.998 E(ELEC)=54.331 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=6.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1992.684 E(kin)=7108.571 temperature=500.377 | | Etotal =-9101.255 grad(E)=35.423 E(BOND)=2259.862 E(ANGL)=2008.909 | | E(DIHE)=1534.779 E(IMPR)=172.333 E(VDW )=520.280 E(ELEC)=-15656.359 | | E(HARM)=0.000 E(CDIH)=13.634 E(NCS )=0.000 E(NOE )=45.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=457.433 E(kin)=48.780 temperature=3.434 | | Etotal =454.400 grad(E)=0.609 E(BOND)=80.527 E(ANGL)=47.206 | | E(DIHE)=75.494 E(IMPR)=12.512 E(VDW )=107.394 E(ELEC)=259.060 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=8.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2304.176 E(kin)=7098.555 temperature=499.672 | | Etotal =-9402.731 grad(E)=35.410 E(BOND)=2244.794 E(ANGL)=2016.294 | | E(DIHE)=1469.177 E(IMPR)=177.137 E(VDW )=400.497 E(ELEC)=-15763.862 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=40.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2280.029 E(kin)=7108.547 temperature=500.375 | | Etotal =-9388.576 grad(E)=35.199 E(BOND)=2216.035 E(ANGL)=2056.533 | | E(DIHE)=1463.600 E(IMPR)=175.221 E(VDW )=397.524 E(ELEC)=-15758.355 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=48.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.689 E(kin)=37.434 temperature=2.635 | | Etotal =39.393 grad(E)=0.205 E(BOND)=28.191 E(ANGL)=29.967 | | E(DIHE)=7.475 E(IMPR)=4.217 E(VDW )=41.221 E(ELEC)=47.459 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=5.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2000.894 E(kin)=7108.570 temperature=500.377 | | Etotal =-9109.464 grad(E)=35.417 E(BOND)=2258.609 E(ANGL)=2010.269 | | E(DIHE)=1532.745 E(IMPR)=172.415 E(VDW )=516.772 E(ELEC)=-15659.273 | | E(HARM)=0.000 E(CDIH)=13.589 E(NCS )=0.000 E(NOE )=45.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=453.395 E(kin)=48.493 temperature=3.413 | | Etotal =450.461 grad(E)=0.603 E(BOND)=79.846 E(ANGL)=47.469 | | E(DIHE)=75.357 E(IMPR)=12.362 E(VDW )=108.031 E(ELEC)=256.022 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=8.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2327.614 E(kin)=7184.547 temperature=505.725 | | Etotal =-9512.161 grad(E)=34.756 E(BOND)=2181.421 E(ANGL)=1952.515 | | E(DIHE)=1461.541 E(IMPR)=166.341 E(VDW )=461.154 E(ELEC)=-15788.525 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=41.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.474 E(kin)=7107.413 temperature=500.296 | | Etotal =-9416.887 grad(E)=35.137 E(BOND)=2204.394 E(ANGL)=1985.753 | | E(DIHE)=1456.021 E(IMPR)=176.012 E(VDW )=419.521 E(ELEC)=-15716.471 | | E(HARM)=0.000 E(CDIH)=13.205 E(NCS )=0.000 E(NOE )=44.677 | | 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)=11.400 E(kin)=35.658 temperature=2.510 | | Etotal =37.381 grad(E)=0.240 E(BOND)=24.799 E(ANGL)=22.774 | | E(DIHE)=7.538 E(IMPR)=5.344 E(VDW )=31.579 E(ELEC)=34.149 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=5.324 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2009.465 E(kin)=7108.538 temperature=500.375 | | Etotal =-9118.003 grad(E)=35.409 E(BOND)=2257.103 E(ANGL)=2009.588 | | E(DIHE)=1530.614 E(IMPR)=172.515 E(VDW )=514.071 E(ELEC)=-15660.862 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=45.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=449.925 E(kin)=48.183 temperature=3.392 | | Etotal =447.068 grad(E)=0.597 E(BOND)=79.339 E(ANGL)=47.131 | | E(DIHE)=75.376 E(IMPR)=12.236 E(VDW )=107.841 E(ELEC)=252.681 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=8.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2161.306 E(kin)=7065.181 temperature=497.323 | | Etotal =-9226.487 grad(E)=35.393 E(BOND)=2194.543 E(ANGL)=2042.093 | | E(DIHE)=1469.913 E(IMPR)=173.822 E(VDW )=322.054 E(ELEC)=-15479.172 | | E(HARM)=0.000 E(CDIH)=8.440 E(NCS )=0.000 E(NOE )=41.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2238.736 E(kin)=7080.068 temperature=498.371 | | Etotal =-9318.804 grad(E)=35.219 E(BOND)=2203.758 E(ANGL)=2015.544 | | E(DIHE)=1460.653 E(IMPR)=165.698 E(VDW )=381.010 E(ELEC)=-15601.086 | | E(HARM)=0.000 E(CDIH)=12.173 E(NCS )=0.000 E(NOE )=43.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.248 E(kin)=45.113 temperature=3.176 | | Etotal =68.546 grad(E)=0.255 E(BOND)=27.843 E(ANGL)=33.934 | | E(DIHE)=5.684 E(IMPR)=3.245 E(VDW )=55.806 E(ELEC)=86.118 | | E(HARM)=0.000 E(CDIH)=3.676 E(NCS )=0.000 E(NOE )=7.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2015.662 E(kin)=7107.769 temperature=500.321 | | Etotal =-9123.431 grad(E)=35.404 E(BOND)=2255.662 E(ANGL)=2009.749 | | E(DIHE)=1528.723 E(IMPR)=172.331 E(VDW )=510.475 E(ELEC)=-15659.247 | | E(HARM)=0.000 E(CDIH)=13.541 E(NCS )=0.000 E(NOE )=45.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=445.464 E(kin)=48.324 temperature=3.402 | | Etotal =442.330 grad(E)=0.592 E(BOND)=78.869 E(ANGL)=46.833 | | E(DIHE)=75.216 E(IMPR)=12.132 E(VDW )=108.927 E(ELEC)=249.832 | | E(HARM)=0.000 E(CDIH)=4.161 E(NCS )=0.000 E(NOE )=8.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2118.336 E(kin)=7117.052 temperature=500.974 | | Etotal =-9235.388 grad(E)=35.361 E(BOND)=2150.877 E(ANGL)=2045.222 | | E(DIHE)=1444.400 E(IMPR)=186.862 E(VDW )=340.112 E(ELEC)=-15445.687 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=32.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2112.673 E(kin)=7099.495 temperature=499.738 | | Etotal =-9212.168 grad(E)=35.336 E(BOND)=2216.017 E(ANGL)=2052.648 | | E(DIHE)=1455.012 E(IMPR)=186.502 E(VDW )=330.564 E(ELEC)=-15502.730 | | E(HARM)=0.000 E(CDIH)=11.362 E(NCS )=0.000 E(NOE )=38.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.362 E(kin)=36.765 temperature=2.588 | | Etotal =41.207 grad(E)=0.185 E(BOND)=32.045 E(ANGL)=44.612 | | E(DIHE)=9.612 E(IMPR)=6.267 E(VDW )=12.321 E(ELEC)=26.241 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=5.267 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2018.215 E(kin)=7107.551 temperature=500.305 | | Etotal =-9125.766 grad(E)=35.402 E(BOND)=2254.618 E(ANGL)=2010.878 | | E(DIHE)=1526.784 E(IMPR)=172.704 E(VDW )=505.740 E(ELEC)=-15655.128 | | E(HARM)=0.000 E(CDIH)=13.483 E(NCS )=0.000 E(NOE )=45.154 | | 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 1900 steps ----------------------- | E(kin)+E(total)=439.860 E(kin)=48.073 temperature=3.384 | | Etotal =436.753 grad(E)=0.585 E(BOND)=78.256 E(ANGL)=47.278 | | E(DIHE)=75.168 E(IMPR)=12.227 E(VDW )=111.294 E(ELEC)=247.830 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=8.531 | | 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 571208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2322.045 E(kin)=7136.609 temperature=502.351 | | Etotal =-9458.654 grad(E)=35.010 E(BOND)=2203.943 E(ANGL)=1919.317 | | E(DIHE)=1450.458 E(IMPR)=181.606 E(VDW )=293.301 E(ELEC)=-15566.733 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=49.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2188.370 E(kin)=7129.284 temperature=501.835 | | Etotal =-9317.653 grad(E)=35.217 E(BOND)=2208.025 E(ANGL)=2008.389 | | E(DIHE)=1457.808 E(IMPR)=176.519 E(VDW )=320.659 E(ELEC)=-15547.586 | | E(HARM)=0.000 E(CDIH)=13.498 E(NCS )=0.000 E(NOE )=45.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=62.721 E(kin)=39.176 temperature=2.758 | | Etotal =83.210 grad(E)=0.177 E(BOND)=35.597 E(ANGL)=32.679 | | E(DIHE)=6.992 E(IMPR)=4.337 E(VDW )=19.479 E(ELEC)=38.564 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=4.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2022.578 E(kin)=7108.108 temperature=500.344 | | Etotal =-9130.686 grad(E)=35.397 E(BOND)=2253.424 E(ANGL)=2010.814 | | E(DIHE)=1525.015 E(IMPR)=172.802 E(VDW )=500.995 E(ELEC)=-15652.370 | | E(HARM)=0.000 E(CDIH)=13.484 E(NCS )=0.000 E(NOE )=45.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=435.133 E(kin)=47.989 temperature=3.378 | | Etotal =432.388 grad(E)=0.579 E(BOND)=77.805 E(ANGL)=46.962 | | E(DIHE)=75.003 E(IMPR)=12.104 E(VDW )=113.729 E(ELEC)=245.299 | | E(HARM)=0.000 E(CDIH)=4.154 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2291.149 E(kin)=7122.678 temperature=501.370 | | Etotal =-9413.827 grad(E)=35.022 E(BOND)=2209.941 E(ANGL)=1948.459 | | E(DIHE)=1477.299 E(IMPR)=176.331 E(VDW )=378.361 E(ELEC)=-15656.643 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=39.170 | | 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)=-2302.454 E(kin)=7098.568 temperature=499.673 | | Etotal =-9401.021 grad(E)=35.087 E(BOND)=2195.802 E(ANGL)=1977.940 | | E(DIHE)=1462.495 E(IMPR)=177.641 E(VDW )=361.053 E(ELEC)=-15630.074 | | E(HARM)=0.000 E(CDIH)=11.951 E(NCS )=0.000 E(NOE )=42.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.102 E(kin)=35.122 temperature=2.472 | | Etotal =40.490 grad(E)=0.188 E(BOND)=36.074 E(ANGL)=25.462 | | E(DIHE)=13.136 E(IMPR)=6.537 E(VDW )=30.770 E(ELEC)=49.426 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=4.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2029.575 E(kin)=7107.870 temperature=500.328 | | Etotal =-9137.444 grad(E)=35.390 E(BOND)=2251.983 E(ANGL)=2009.992 | | E(DIHE)=1523.452 E(IMPR)=172.923 E(VDW )=497.496 E(ELEC)=-15651.813 | | E(HARM)=0.000 E(CDIH)=13.445 E(NCS )=0.000 E(NOE )=45.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=431.895 E(kin)=47.733 temperature=3.360 | | Etotal =429.078 grad(E)=0.574 E(BOND)=77.562 E(ANGL)=46.828 | | E(DIHE)=74.729 E(IMPR)=12.020 E(VDW )=114.507 E(ELEC)=242.365 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=8.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4766 SELRPN: 0 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.02643 -0.02563 0.01092 ang. mom. [amu A/ps] : 62557.72094 134739.71098 3757.44625 kin. ener. [Kcal/mol] : 0.41993 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 12175 exclusions, 4145 interactions(1-4) and 8030 GB exclusions NBONDS: found 566928 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)=-1197.127 E(kin)=7150.982 temperature=503.362 | | Etotal =-8348.109 grad(E)=34.544 E(BOND)=2169.460 E(ANGL)=1999.260 | | E(DIHE)=2462.165 E(IMPR)=246.863 E(VDW )=378.361 E(ELEC)=-15656.643 | | E(HARM)=0.000 E(CDIH)=13.255 E(NCS )=0.000 E(NOE )=39.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 567019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1343.324 E(kin)=7130.577 temperature=501.926 | | Etotal =-8473.901 grad(E)=34.943 E(BOND)=2263.249 E(ANGL)=1929.750 | | E(DIHE)=2304.911 E(IMPR)=203.866 E(VDW )=395.717 E(ELEC)=-15628.540 | | E(HARM)=0.000 E(CDIH)=10.367 E(NCS )=0.000 E(NOE )=46.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1272.776 E(kin)=7121.886 temperature=501.314 | | Etotal =-8394.663 grad(E)=35.374 E(BOND)=2241.953 E(ANGL)=2015.810 | | E(DIHE)=2362.810 E(IMPR)=216.781 E(VDW )=408.691 E(ELEC)=-15696.187 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=42.883 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.500 E(kin)=65.823 temperature=4.633 | | Etotal =88.323 grad(E)=0.511 E(BOND)=45.111 E(ANGL)=51.527 | | E(DIHE)=42.454 E(IMPR)=14.306 E(VDW )=25.497 E(ELEC)=30.309 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=6.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1327.240 E(kin)=7077.462 temperature=498.187 | | Etotal =-8404.702 grad(E)=35.533 E(BOND)=2243.860 E(ANGL)=1986.844 | | E(DIHE)=2299.311 E(IMPR)=216.364 E(VDW )=449.388 E(ELEC)=-15660.280 | | E(HARM)=0.000 E(CDIH)=10.598 E(NCS )=0.000 E(NOE )=49.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1340.944 E(kin)=7101.677 temperature=499.892 | | Etotal =-8442.621 grad(E)=35.268 E(BOND)=2229.790 E(ANGL)=2001.802 | | E(DIHE)=2309.469 E(IMPR)=196.294 E(VDW )=421.590 E(ELEC)=-15661.954 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=47.037 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.501 E(kin)=59.066 temperature=4.158 | | Etotal =60.391 grad(E)=0.398 E(BOND)=41.517 E(ANGL)=48.981 | | E(DIHE)=11.638 E(IMPR)=6.658 E(VDW )=28.311 E(ELEC)=27.215 | | E(HARM)=0.000 E(CDIH)=3.888 E(NCS )=0.000 E(NOE )=3.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1306.860 E(kin)=7111.782 temperature=500.603 | | Etotal =-8418.642 grad(E)=35.321 E(BOND)=2235.872 E(ANGL)=2008.806 | | E(DIHE)=2336.140 E(IMPR)=206.538 E(VDW )=415.141 E(ELEC)=-15679.071 | | E(HARM)=0.000 E(CDIH)=12.973 E(NCS )=0.000 E(NOE )=44.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=58.206 E(kin)=63.347 temperature=4.459 | | Etotal =79.366 grad(E)=0.461 E(BOND)=43.775 E(ANGL)=50.755 | | E(DIHE)=40.991 E(IMPR)=15.147 E(VDW )=27.702 E(ELEC)=33.505 | | E(HARM)=0.000 E(CDIH)=3.613 E(NCS )=0.000 E(NOE )=5.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1316.044 E(kin)=7091.588 temperature=499.182 | | Etotal =-8407.632 grad(E)=35.474 E(BOND)=2252.196 E(ANGL)=2025.833 | | E(DIHE)=2324.379 E(IMPR)=217.490 E(VDW )=359.071 E(ELEC)=-15654.903 | | E(HARM)=0.000 E(CDIH)=15.708 E(NCS )=0.000 E(NOE )=52.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1373.529 E(kin)=7102.721 temperature=499.965 | | Etotal =-8476.250 grad(E)=35.154 E(BOND)=2226.422 E(ANGL)=2019.191 | | E(DIHE)=2310.400 E(IMPR)=213.464 E(VDW )=397.838 E(ELEC)=-15701.039 | | E(HARM)=0.000 E(CDIH)=12.607 E(NCS )=0.000 E(NOE )=44.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.487 E(kin)=44.514 temperature=3.133 | | Etotal =54.813 grad(E)=0.239 E(BOND)=42.157 E(ANGL)=37.449 | | E(DIHE)=10.075 E(IMPR)=5.324 E(VDW )=33.739 E(ELEC)=43.683 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=4.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1329.083 E(kin)=7108.762 temperature=500.390 | | Etotal =-8437.845 grad(E)=35.266 E(BOND)=2232.722 E(ANGL)=2012.268 | | E(DIHE)=2327.560 E(IMPR)=208.846 E(VDW )=409.373 E(ELEC)=-15686.393 | | E(HARM)=0.000 E(CDIH)=12.851 E(NCS )=0.000 E(NOE )=44.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=60.549 E(kin)=57.914 temperature=4.077 | | Etotal =77.061 grad(E)=0.409 E(BOND)=43.472 E(ANGL)=46.998 | | E(DIHE)=36.072 E(IMPR)=13.155 E(VDW )=30.944 E(ELEC)=38.623 | | E(HARM)=0.000 E(CDIH)=3.592 E(NCS )=0.000 E(NOE )=5.469 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1140.720 E(kin)=7235.269 temperature=509.295 | | Etotal =-8375.989 grad(E)=35.127 E(BOND)=2241.303 E(ANGL)=2011.865 | | E(DIHE)=2315.568 E(IMPR)=201.556 E(VDW )=262.435 E(ELEC)=-15469.423 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=43.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1262.679 E(kin)=7084.134 temperature=498.657 | | Etotal =-8346.813 grad(E)=35.287 E(BOND)=2238.180 E(ANGL)=2030.618 | | E(DIHE)=2308.962 E(IMPR)=208.857 E(VDW )=360.226 E(ELEC)=-15560.030 | | E(HARM)=0.000 E(CDIH)=15.910 E(NCS )=0.000 E(NOE )=50.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.038 E(kin)=57.646 temperature=4.058 | | Etotal =99.126 grad(E)=0.235 E(BOND)=38.780 E(ANGL)=36.289 | | E(DIHE)=5.472 E(IMPR)=6.510 E(VDW )=40.198 E(ELEC)=90.644 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=8.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1312.482 E(kin)=7102.605 temperature=499.957 | | Etotal =-8415.087 grad(E)=35.271 E(BOND)=2234.086 E(ANGL)=2016.855 | | E(DIHE)=2322.910 E(IMPR)=208.849 E(VDW )=397.086 E(ELEC)=-15654.803 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=46.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=72.237 E(kin)=58.822 temperature=4.140 | | Etotal =92.000 grad(E)=0.373 E(BOND)=42.413 E(ANGL)=45.266 | | E(DIHE)=32.377 E(IMPR)=11.849 E(VDW )=39.687 E(ELEC)=78.529 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.03342 0.08164 -0.04918 ang. mom. [amu A/ps] : 154442.71559 15964.22266 82376.06735 kin. ener. [Kcal/mol] : 2.90493 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-1468.304 E(kin)=6812.030 temperature=479.503 | | Etotal =-8280.334 grad(E)=34.686 E(BOND)=2201.821 E(ANGL)=2066.379 | | E(DIHE)=2315.568 E(IMPR)=282.178 E(VDW )=262.435 E(ELEC)=-15469.423 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=43.665 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2047.561 E(kin)=6723.201 temperature=473.251 | | Etotal =-8770.761 grad(E)=34.493 E(BOND)=2179.011 E(ANGL)=1886.366 | | E(DIHE)=2294.901 E(IMPR)=246.885 E(VDW )=397.160 E(ELEC)=-15834.218 | | E(HARM)=0.000 E(CDIH)=10.652 E(NCS )=0.000 E(NOE )=48.482 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1788.162 E(kin)=6818.341 temperature=479.948 | | Etotal =-8606.503 grad(E)=34.356 E(BOND)=2153.316 E(ANGL)=1951.325 | | E(DIHE)=2296.134 E(IMPR)=246.633 E(VDW )=346.385 E(ELEC)=-15658.325 | | E(HARM)=0.000 E(CDIH)=12.609 E(NCS )=0.000 E(NOE )=45.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=192.185 E(kin)=45.447 temperature=3.199 | | Etotal =183.459 grad(E)=0.287 E(BOND)=46.318 E(ANGL)=51.244 | | E(DIHE)=12.008 E(IMPR)=17.469 E(VDW )=24.773 E(ELEC)=128.092 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=3.892 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 568545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2127.104 E(kin)=6670.963 temperature=469.574 | | Etotal =-8798.067 grad(E)=34.200 E(BOND)=2116.369 E(ANGL)=1884.857 | | E(DIHE)=2307.528 E(IMPR)=235.486 E(VDW )=413.854 E(ELEC)=-15828.862 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=61.139 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.996 E(kin)=6755.732 temperature=475.540 | | Etotal =-8848.728 grad(E)=34.038 E(BOND)=2124.713 E(ANGL)=1882.772 | | E(DIHE)=2307.482 E(IMPR)=237.456 E(VDW )=374.607 E(ELEC)=-15833.445 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=47.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.124 E(kin)=42.130 temperature=2.966 | | Etotal =48.053 grad(E)=0.247 E(BOND)=40.926 E(ANGL)=39.754 | | E(DIHE)=7.002 E(IMPR)=4.788 E(VDW )=34.577 E(ELEC)=34.786 | | E(HARM)=0.000 E(CDIH)=2.807 E(NCS )=0.000 E(NOE )=7.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1940.579 E(kin)=6787.036 temperature=477.744 | | Etotal =-8727.616 grad(E)=34.197 E(BOND)=2139.014 E(ANGL)=1917.048 | | E(DIHE)=2301.808 E(IMPR)=242.045 E(VDW )=360.496 E(ELEC)=-15745.885 | | E(HARM)=0.000 E(CDIH)=11.561 E(NCS )=0.000 E(NOE )=46.297 | | 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 100 steps ----------------------- | E(kin)+E(total)=205.385 E(kin)=53.853 temperature=3.791 | | Etotal =180.697 grad(E)=0.311 E(BOND)=45.986 E(ANGL)=57.255 | | E(DIHE)=11.349 E(IMPR)=13.605 E(VDW )=33.223 E(ELEC)=128.357 | | E(HARM)=0.000 E(CDIH)=3.569 E(NCS )=0.000 E(NOE )=6.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2137.450 E(kin)=6744.614 temperature=474.758 | | Etotal =-8882.064 grad(E)=34.312 E(BOND)=2141.849 E(ANGL)=1866.383 | | E(DIHE)=2289.724 E(IMPR)=229.318 E(VDW )=376.055 E(ELEC)=-15834.794 | | E(HARM)=0.000 E(CDIH)=12.955 E(NCS )=0.000 E(NOE )=36.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2101.630 E(kin)=6751.765 temperature=475.261 | | Etotal =-8853.395 grad(E)=34.062 E(BOND)=2127.728 E(ANGL)=1908.894 | | E(DIHE)=2279.182 E(IMPR)=247.072 E(VDW )=445.143 E(ELEC)=-15912.349 | | E(HARM)=0.000 E(CDIH)=11.523 E(NCS )=0.000 E(NOE )=39.413 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.918 E(kin)=42.374 temperature=2.983 | | Etotal =44.532 grad(E)=0.233 E(BOND)=49.271 E(ANGL)=32.908 | | E(DIHE)=12.798 E(IMPR)=11.188 E(VDW )=41.429 E(ELEC)=44.931 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=7.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1994.263 E(kin)=6775.279 temperature=476.916 | | Etotal =-8769.542 grad(E)=34.152 E(BOND)=2135.252 E(ANGL)=1914.330 | | E(DIHE)=2294.266 E(IMPR)=243.720 E(VDW )=388.712 E(ELEC)=-15801.373 | | E(HARM)=0.000 E(CDIH)=11.548 E(NCS )=0.000 E(NOE )=44.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=184.371 E(kin)=52.994 temperature=3.730 | | Etotal =161.072 grad(E)=0.295 E(BOND)=47.406 E(ANGL)=50.608 | | E(DIHE)=15.944 E(IMPR)=13.067 E(VDW )=53.853 E(ELEC)=133.471 | | E(HARM)=0.000 E(CDIH)=3.505 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 | ------------------------------------------------------------------------------- NBONDS: found 570886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2091.018 E(kin)=6830.806 temperature=480.825 | | Etotal =-8921.824 grad(E)=33.857 E(BOND)=2062.142 E(ANGL)=1830.460 | | E(DIHE)=2319.633 E(IMPR)=223.613 E(VDW )=463.677 E(ELEC)=-15879.209 | | E(HARM)=0.000 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=49.536 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2129.337 E(kin)=6743.707 temperature=474.694 | | Etotal =-8873.044 grad(E)=34.016 E(BOND)=2121.570 E(ANGL)=1889.535 | | E(DIHE)=2297.385 E(IMPR)=226.020 E(VDW )=443.699 E(ELEC)=-15909.583 | | E(HARM)=0.000 E(CDIH)=9.029 E(NCS )=0.000 E(NOE )=49.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.200 E(kin)=49.482 temperature=3.483 | | Etotal =58.284 grad(E)=0.386 E(BOND)=54.766 E(ANGL)=41.811 | | E(DIHE)=11.713 E(IMPR)=9.497 E(VDW )=52.455 E(ELEC)=49.987 | | E(HARM)=0.000 E(CDIH)=2.383 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2028.031 E(kin)=6767.386 temperature=476.361 | | Etotal =-8795.417 grad(E)=34.118 E(BOND)=2131.832 E(ANGL)=1908.132 | | E(DIHE)=2295.046 E(IMPR)=239.295 E(VDW )=402.459 E(ELEC)=-15828.425 | | E(HARM)=0.000 E(CDIH)=10.918 E(NCS )=0.000 E(NOE )=45.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.806 E(kin)=53.901 temperature=3.794 | | Etotal =149.386 grad(E)=0.325 E(BOND)=49.703 E(ANGL)=49.731 | | E(DIHE)=15.059 E(IMPR)=14.469 E(VDW )=58.566 E(ELEC)=127.205 | | E(HARM)=0.000 E(CDIH)=3.438 E(NCS )=0.000 E(NOE )=7.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.00707 0.01199 0.01100 ang. mom. [amu A/ps] : -82414.07450 49866.11657 103622.94651 kin. ener. [Kcal/mol] : 0.08964 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-2425.587 E(kin)=6394.438 temperature=450.109 | | Etotal =-8820.024 grad(E)=33.456 E(BOND)=2024.796 E(ANGL)=1880.161 | | E(DIHE)=2319.633 E(IMPR)=313.059 E(VDW )=463.677 E(ELEC)=-15879.209 | | E(HARM)=0.000 E(CDIH)=8.323 E(NCS )=0.000 E(NOE )=49.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2736.911 E(kin)=6394.469 temperature=450.111 | | Etotal =-9131.381 grad(E)=33.725 E(BOND)=2065.785 E(ANGL)=1813.700 | | E(DIHE)=2312.428 E(IMPR)=253.821 E(VDW )=352.904 E(ELEC)=-15972.482 | | E(HARM)=0.000 E(CDIH)=10.729 E(NCS )=0.000 E(NOE )=31.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.260 E(kin)=6432.996 temperature=452.823 | | Etotal =-9023.256 grad(E)=33.551 E(BOND)=2062.905 E(ANGL)=1821.241 | | E(DIHE)=2307.897 E(IMPR)=269.352 E(VDW )=390.904 E(ELEC)=-15932.864 | | E(HARM)=0.000 E(CDIH)=10.117 E(NCS )=0.000 E(NOE )=47.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.300 E(kin)=38.048 temperature=2.678 | | Etotal =102.111 grad(E)=0.257 E(BOND)=42.291 E(ANGL)=36.928 | | E(DIHE)=8.639 E(IMPR)=18.262 E(VDW )=53.748 E(ELEC)=55.712 | | E(HARM)=0.000 E(CDIH)=2.694 E(NCS )=0.000 E(NOE )=9.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2812.529 E(kin)=6398.269 temperature=450.378 | | Etotal =-9210.798 grad(E)=33.295 E(BOND)=1974.576 E(ANGL)=1805.537 | | E(DIHE)=2301.633 E(IMPR)=245.264 E(VDW )=421.677 E(ELEC)=-16017.543 | | E(HARM)=0.000 E(CDIH)=19.991 E(NCS )=0.000 E(NOE )=38.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2801.195 E(kin)=6401.379 temperature=450.597 | | Etotal =-9202.574 grad(E)=33.264 E(BOND)=2041.639 E(ANGL)=1792.749 | | E(DIHE)=2299.103 E(IMPR)=259.714 E(VDW )=377.038 E(ELEC)=-16024.406 | | E(HARM)=0.000 E(CDIH)=11.318 E(NCS )=0.000 E(NOE )=40.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.852 E(kin)=35.165 temperature=2.475 | | Etotal =32.973 grad(E)=0.179 E(BOND)=31.319 E(ANGL)=32.646 | | E(DIHE)=7.025 E(IMPR)=12.190 E(VDW )=15.548 E(ELEC)=33.774 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=5.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2695.727 E(kin)=6417.188 temperature=451.710 | | Etotal =-9112.915 grad(E)=33.407 E(BOND)=2052.272 E(ANGL)=1806.995 | | E(DIHE)=2303.500 E(IMPR)=264.533 E(VDW )=383.971 E(ELEC)=-15978.635 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=43.731 | | 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)=128.342 E(kin)=39.900 temperature=2.809 | | Etotal =117.455 grad(E)=0.264 E(BOND)=38.701 E(ANGL)=37.652 | | E(DIHE)=9.018 E(IMPR)=16.256 E(VDW )=40.166 E(ELEC)=64.940 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=8.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2865.709 E(kin)=6355.822 temperature=447.391 | | Etotal =-9221.532 grad(E)=33.188 E(BOND)=2038.939 E(ANGL)=1792.807 | | E(DIHE)=2310.573 E(IMPR)=217.189 E(VDW )=520.451 E(ELEC)=-16147.487 | | E(HARM)=0.000 E(CDIH)=10.071 E(NCS )=0.000 E(NOE )=35.924 | | 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)=-2842.959 E(kin)=6398.039 temperature=450.362 | | Etotal =-9240.998 grad(E)=33.206 E(BOND)=2037.691 E(ANGL)=1758.641 | | E(DIHE)=2298.933 E(IMPR)=231.610 E(VDW )=477.227 E(ELEC)=-16100.289 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=46.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.998 E(kin)=37.880 temperature=2.666 | | Etotal =45.874 grad(E)=0.181 E(BOND)=35.985 E(ANGL)=40.477 | | E(DIHE)=11.798 E(IMPR)=8.116 E(VDW )=38.267 E(ELEC)=46.389 | | E(HARM)=0.000 E(CDIH)=3.111 E(NCS )=0.000 E(NOE )=6.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2744.805 E(kin)=6410.805 temperature=451.261 | | Etotal =-9155.609 grad(E)=33.340 E(BOND)=2047.411 E(ANGL)=1790.877 | | E(DIHE)=2301.978 E(IMPR)=253.559 E(VDW )=415.056 E(ELEC)=-16019.186 | | E(HARM)=0.000 E(CDIH)=10.155 E(NCS )=0.000 E(NOE )=44.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.042 E(kin)=40.263 temperature=2.834 | | Etotal =116.380 grad(E)=0.258 E(BOND)=38.437 E(ANGL)=44.842 | | E(DIHE)=10.259 E(IMPR)=20.952 E(VDW )=59.129 E(ELEC)=82.569 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2905.962 E(kin)=6376.295 temperature=448.832 | | Etotal =-9282.258 grad(E)=33.205 E(BOND)=2026.601 E(ANGL)=1794.540 | | E(DIHE)=2298.264 E(IMPR)=243.761 E(VDW )=296.224 E(ELEC)=-15993.289 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2865.660 E(kin)=6398.960 temperature=450.427 | | Etotal =-9264.620 grad(E)=33.255 E(BOND)=2041.252 E(ANGL)=1765.945 | | E(DIHE)=2297.003 E(IMPR)=240.587 E(VDW )=414.722 E(ELEC)=-16072.129 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=37.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.417 E(kin)=38.769 temperature=2.729 | | Etotal =54.884 grad(E)=0.195 E(BOND)=38.891 E(ANGL)=30.813 | | E(DIHE)=6.975 E(IMPR)=15.539 E(VDW )=78.975 E(ELEC)=54.988 | | E(HARM)=0.000 E(CDIH)=3.456 E(NCS )=0.000 E(NOE )=3.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2775.019 E(kin)=6407.844 temperature=451.052 | | Etotal =-9182.862 grad(E)=33.319 E(BOND)=2045.872 E(ANGL)=1784.644 | | E(DIHE)=2300.734 E(IMPR)=250.316 E(VDW )=414.973 E(ELEC)=-16032.422 | | E(HARM)=0.000 E(CDIH)=10.232 E(NCS )=0.000 E(NOE )=42.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.498 E(kin)=40.223 temperature=2.831 | | Etotal =114.627 grad(E)=0.246 E(BOND)=38.643 E(ANGL)=43.151 | | E(DIHE)=9.785 E(IMPR)=20.522 E(VDW )=64.664 E(ELEC)=79.967 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=7.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.06915 0.04865 -0.02778 ang. mom. [amu A/ps] : 106295.68753 -95697.52558 49771.52772 kin. ener. [Kcal/mol] : 2.25540 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-3020.367 E(kin)=6149.764 temperature=432.886 | | Etotal =-9170.131 grad(E)=32.890 E(BOND)=1991.889 E(ANGL)=1843.874 | | E(DIHE)=2298.264 E(IMPR)=341.265 E(VDW )=296.224 E(ELEC)=-15993.289 | | E(HARM)=0.000 E(CDIH)=10.944 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580182 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3421.720 E(kin)=6096.250 temperature=429.119 | | Etotal =-9517.970 grad(E)=32.364 E(BOND)=1960.133 E(ANGL)=1736.804 | | E(DIHE)=2278.854 E(IMPR)=243.113 E(VDW )=381.155 E(ELEC)=-16161.150 | | E(HARM)=0.000 E(CDIH)=6.347 E(NCS )=0.000 E(NOE )=36.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3253.507 E(kin)=6086.397 temperature=428.426 | | Etotal =-9339.904 grad(E)=32.614 E(BOND)=2005.294 E(ANGL)=1740.554 | | E(DIHE)=2291.427 E(IMPR)=291.691 E(VDW )=394.107 E(ELEC)=-16114.885 | | E(HARM)=0.000 E(CDIH)=11.470 E(NCS )=0.000 E(NOE )=40.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.269 E(kin)=34.574 temperature=2.434 | | Etotal =104.498 grad(E)=0.246 E(BOND)=42.059 E(ANGL)=35.275 | | E(DIHE)=9.650 E(IMPR)=26.815 E(VDW )=43.947 E(ELEC)=63.472 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=3.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581154 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3653.102 E(kin)=6045.381 temperature=425.538 | | Etotal =-9698.483 grad(E)=32.189 E(BOND)=1985.369 E(ANGL)=1706.761 | | E(DIHE)=2298.333 E(IMPR)=259.150 E(VDW )=469.080 E(ELEC)=-16467.684 | | E(HARM)=0.000 E(CDIH)=9.754 E(NCS )=0.000 E(NOE )=40.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3527.582 E(kin)=6065.551 temperature=426.958 | | Etotal =-9593.132 grad(E)=32.211 E(BOND)=1965.912 E(ANGL)=1711.108 | | E(DIHE)=2289.857 E(IMPR)=266.329 E(VDW )=444.532 E(ELEC)=-16318.976 | | E(HARM)=0.000 E(CDIH)=8.048 E(NCS )=0.000 E(NOE )=40.058 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.374 E(kin)=41.964 temperature=2.954 | | Etotal =84.957 grad(E)=0.205 E(BOND)=39.386 E(ANGL)=21.401 | | E(DIHE)=6.791 E(IMPR)=9.769 E(VDW )=23.155 E(ELEC)=84.145 | | E(HARM)=0.000 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3390.544 E(kin)=6075.974 temperature=427.692 | | Etotal =-9466.518 grad(E)=32.412 E(BOND)=1985.603 E(ANGL)=1725.831 | | E(DIHE)=2290.642 E(IMPR)=279.010 E(VDW )=419.319 E(ELEC)=-16216.931 | | E(HARM)=0.000 E(CDIH)=9.759 E(NCS )=0.000 E(NOE )=40.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=165.668 E(kin)=39.835 temperature=2.804 | | Etotal =158.430 grad(E)=0.303 E(BOND)=45.253 E(ANGL)=32.679 | | E(DIHE)=8.381 E(IMPR)=23.834 E(VDW )=43.236 E(ELEC)=126.364 | | E(HARM)=0.000 E(CDIH)=4.174 E(NCS )=0.000 E(NOE )=5.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3778.067 E(kin)=6042.304 temperature=425.322 | | Etotal =-9820.372 grad(E)=32.099 E(BOND)=1987.219 E(ANGL)=1640.406 | | E(DIHE)=2292.773 E(IMPR)=275.196 E(VDW )=476.820 E(ELEC)=-16550.930 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=51.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3694.459 E(kin)=6053.182 temperature=426.087 | | Etotal =-9747.641 grad(E)=31.996 E(BOND)=1953.887 E(ANGL)=1681.891 | | E(DIHE)=2290.706 E(IMPR)=279.469 E(VDW )=545.267 E(ELEC)=-16551.931 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=43.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.345 E(kin)=41.313 temperature=2.908 | | Etotal =59.807 grad(E)=0.358 E(BOND)=44.567 E(ANGL)=39.837 | | E(DIHE)=6.891 E(IMPR)=8.912 E(VDW )=43.623 E(ELEC)=56.472 | | E(HARM)=0.000 E(CDIH)=2.446 E(NCS )=0.000 E(NOE )=5.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3491.849 E(kin)=6068.376 temperature=427.157 | | Etotal =-9560.226 grad(E)=32.273 E(BOND)=1975.031 E(ANGL)=1711.184 | | E(DIHE)=2290.663 E(IMPR)=279.163 E(VDW )=461.302 E(ELEC)=-16328.597 | | E(HARM)=0.000 E(CDIH)=9.712 E(NCS )=0.000 E(NOE )=41.316 | | 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 150 steps ----------------------- | E(kin)+E(total)=197.973 E(kin)=41.740 temperature=2.938 | | Etotal =188.382 grad(E)=0.377 E(BOND)=47.443 E(ANGL)=40.866 | | E(DIHE)=7.915 E(IMPR)=20.130 E(VDW )=73.523 E(ELEC)=191.435 | | E(HARM)=0.000 E(CDIH)=3.690 E(NCS )=0.000 E(NOE )=5.999 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3781.980 E(kin)=6036.030 temperature=424.880 | | Etotal =-9818.010 grad(E)=31.546 E(BOND)=2006.127 E(ANGL)=1614.880 | | E(DIHE)=2286.621 E(IMPR)=279.369 E(VDW )=557.196 E(ELEC)=-16613.895 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=42.975 | | 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)=-3796.276 E(kin)=6036.875 temperature=424.940 | | Etotal =-9833.150 grad(E)=31.871 E(BOND)=1942.411 E(ANGL)=1661.148 | | E(DIHE)=2279.897 E(IMPR)=269.409 E(VDW )=478.826 E(ELEC)=-16520.373 | | E(HARM)=0.000 E(CDIH)=7.542 E(NCS )=0.000 E(NOE )=47.990 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.988 E(kin)=44.753 temperature=3.150 | | Etotal =55.001 grad(E)=0.386 E(BOND)=41.013 E(ANGL)=29.430 | | E(DIHE)=8.817 E(IMPR)=10.241 E(VDW )=24.524 E(ELEC)=44.596 | | E(HARM)=0.000 E(CDIH)=2.310 E(NCS )=0.000 E(NOE )=4.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3567.956 E(kin)=6060.501 temperature=426.603 | | Etotal =-9628.457 grad(E)=32.173 E(BOND)=1966.876 E(ANGL)=1698.675 | | E(DIHE)=2287.972 E(IMPR)=276.724 E(VDW )=465.683 E(ELEC)=-16376.541 | | E(HARM)=0.000 E(CDIH)=9.170 E(NCS )=0.000 E(NOE )=42.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=216.896 E(kin)=44.648 temperature=3.143 | | Etotal =203.319 grad(E)=0.418 E(BOND)=48.043 E(ANGL)=44.028 | | E(DIHE)=9.389 E(IMPR)=18.654 E(VDW )=65.285 E(ELEC)=186.758 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=6.415 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.02327 -0.03048 0.02531 ang. mom. [amu A/ps] : 179567.80533 -96964.47490 33852.64625 kin. ener. [Kcal/mol] : 0.60122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-3940.953 E(kin)=5752.720 temperature=404.938 | | Etotal =-9693.674 grad(E)=31.311 E(BOND)=1973.642 E(ANGL)=1659.953 | | E(DIHE)=2286.621 E(IMPR)=391.116 E(VDW )=557.196 E(ELEC)=-16613.895 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=42.975 | | 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 586908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4443.897 E(kin)=5676.954 temperature=399.605 | | Etotal =-10120.851 grad(E)=31.009 E(BOND)=1907.305 E(ANGL)=1583.032 | | E(DIHE)=2275.435 E(IMPR)=276.726 E(VDW )=470.803 E(ELEC)=-16696.354 | | E(HARM)=0.000 E(CDIH)=13.341 E(NCS )=0.000 E(NOE )=48.861 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4278.049 E(kin)=5743.213 temperature=404.269 | | Etotal =-10021.261 grad(E)=30.956 E(BOND)=1875.970 E(ANGL)=1598.644 | | E(DIHE)=2285.929 E(IMPR)=315.667 E(VDW )=501.730 E(ELEC)=-16651.359 | | E(HARM)=0.000 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=44.207 | | 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)=153.524 E(kin)=55.161 temperature=3.883 | | Etotal =122.894 grad(E)=0.306 E(BOND)=50.782 E(ANGL)=37.385 | | E(DIHE)=7.244 E(IMPR)=27.402 E(VDW )=28.497 E(ELEC)=48.624 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=2.949 | | 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 587333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4429.419 E(kin)=5645.003 temperature=397.356 | | Etotal =-10074.422 grad(E)=31.108 E(BOND)=1919.271 E(ANGL)=1536.158 | | E(DIHE)=2294.404 E(IMPR)=291.498 E(VDW )=704.087 E(ELEC)=-16871.560 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=41.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4448.510 E(kin)=5681.175 temperature=399.902 | | Etotal =-10129.685 grad(E)=30.714 E(BOND)=1858.945 E(ANGL)=1577.368 | | E(DIHE)=2279.169 E(IMPR)=289.116 E(VDW )=577.733 E(ELEC)=-16763.461 | | E(HARM)=0.000 E(CDIH)=8.861 E(NCS )=0.000 E(NOE )=42.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.440 E(kin)=45.587 temperature=3.209 | | Etotal =49.765 grad(E)=0.387 E(BOND)=40.295 E(ANGL)=30.833 | | E(DIHE)=5.584 E(IMPR)=8.317 E(VDW )=82.283 E(ELEC)=92.827 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=6.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4363.280 E(kin)=5712.194 temperature=402.085 | | Etotal =-10075.473 grad(E)=30.835 E(BOND)=1867.458 E(ANGL)=1588.006 | | E(DIHE)=2282.549 E(IMPR)=302.391 E(VDW )=539.731 E(ELEC)=-16707.410 | | E(HARM)=0.000 E(CDIH)=8.406 E(NCS )=0.000 E(NOE )=43.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.849 E(kin)=59.352 temperature=4.178 | | Etotal =108.299 grad(E)=0.369 E(BOND)=46.623 E(ANGL)=35.879 | | E(DIHE)=7.297 E(IMPR)=24.213 E(VDW )=72.356 E(ELEC)=92.910 | | E(HARM)=0.000 E(CDIH)=2.653 E(NCS )=0.000 E(NOE )=4.907 | | 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 588285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4396.981 E(kin)=5684.982 temperature=400.170 | | Etotal =-10081.963 grad(E)=30.442 E(BOND)=1877.143 E(ANGL)=1602.794 | | E(DIHE)=2291.290 E(IMPR)=297.730 E(VDW )=565.305 E(ELEC)=-16759.762 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=38.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4447.322 E(kin)=5677.409 temperature=399.637 | | Etotal =-10124.730 grad(E)=30.693 E(BOND)=1864.757 E(ANGL)=1590.955 | | E(DIHE)=2292.267 E(IMPR)=294.037 E(VDW )=598.191 E(ELEC)=-16812.562 | | E(HARM)=0.000 E(CDIH)=6.658 E(NCS )=0.000 E(NOE )=40.966 | | 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)=16.651 E(kin)=45.144 temperature=3.178 | | Etotal =49.120 grad(E)=0.276 E(BOND)=45.614 E(ANGL)=34.288 | | E(DIHE)=5.825 E(IMPR)=9.037 E(VDW )=51.329 E(ELEC)=44.786 | | E(HARM)=0.000 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=5.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4391.294 E(kin)=5700.599 temperature=401.269 | | Etotal =-10091.892 grad(E)=30.788 E(BOND)=1866.558 E(ANGL)=1588.989 | | E(DIHE)=2285.788 E(IMPR)=299.606 E(VDW )=559.218 E(ELEC)=-16742.460 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=42.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.477 E(kin)=57.416 temperature=4.042 | | Etotal =95.721 grad(E)=0.347 E(BOND)=46.307 E(ANGL)=35.384 | | E(DIHE)=8.234 E(IMPR)=20.822 E(VDW )=71.610 E(ELEC)=94.237 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=5.166 | | 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 588767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4512.972 E(kin)=5664.218 temperature=398.708 | | Etotal =-10177.190 grad(E)=30.629 E(BOND)=1871.023 E(ANGL)=1585.321 | | E(DIHE)=2289.800 E(IMPR)=292.118 E(VDW )=581.046 E(ELEC)=-16846.044 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=41.939 | | 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)=-4451.000 E(kin)=5698.157 temperature=401.097 | | Etotal =-10149.157 grad(E)=30.653 E(BOND)=1853.056 E(ANGL)=1594.582 | | E(DIHE)=2288.706 E(IMPR)=286.235 E(VDW )=542.183 E(ELEC)=-16767.755 | | E(HARM)=0.000 E(CDIH)=9.902 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)=35.669 E(kin)=35.856 temperature=2.524 | | Etotal =47.823 grad(E)=0.187 E(BOND)=44.740 E(ANGL)=28.168 | | E(DIHE)=8.169 E(IMPR)=8.566 E(VDW )=14.440 E(ELEC)=53.346 | | E(HARM)=0.000 E(CDIH)=3.087 E(NCS )=0.000 E(NOE )=5.908 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4406.220 E(kin)=5699.988 temperature=401.226 | | Etotal =-10106.209 grad(E)=30.754 E(BOND)=1863.182 E(ANGL)=1590.387 | | E(DIHE)=2286.518 E(IMPR)=296.264 E(VDW )=554.959 E(ELEC)=-16748.784 | | E(HARM)=0.000 E(CDIH)=8.343 E(NCS )=0.000 E(NOE )=42.923 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.961 E(kin)=52.868 temperature=3.721 | | Etotal =89.769 grad(E)=0.320 E(BOND)=46.291 E(ANGL)=33.812 | | E(DIHE)=8.315 E(IMPR)=19.418 E(VDW )=62.869 E(ELEC)=86.555 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=5.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.02344 -0.00346 0.06893 ang. mom. [amu A/ps] : 68574.57618 -3747.28520 190526.55170 kin. ener. [Kcal/mol] : 1.51273 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-4723.459 E(kin)=5318.610 temperature=374.381 | | Etotal =-10042.069 grad(E)=30.496 E(BOND)=1842.692 E(ANGL)=1631.925 | | E(DIHE)=2289.800 E(IMPR)=408.965 E(VDW )=581.046 E(ELEC)=-16846.044 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=41.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5144.154 E(kin)=5320.779 temperature=374.533 | | Etotal =-10464.933 grad(E)=30.084 E(BOND)=1810.794 E(ANGL)=1503.468 | | E(DIHE)=2310.280 E(IMPR)=296.836 E(VDW )=515.324 E(ELEC)=-16955.897 | | E(HARM)=0.000 E(CDIH)=6.788 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4990.495 E(kin)=5379.184 temperature=378.644 | | Etotal =-10369.679 grad(E)=30.121 E(BOND)=1803.394 E(ANGL)=1524.945 | | E(DIHE)=2298.710 E(IMPR)=308.609 E(VDW )=525.087 E(ELEC)=-16878.162 | | E(HARM)=0.000 E(CDIH)=7.801 E(NCS )=0.000 E(NOE )=39.936 | | 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 50 steps ----------------------- | E(kin)+E(total)=138.127 E(kin)=43.007 temperature=3.027 | | Etotal =117.479 grad(E)=0.230 E(BOND)=43.624 E(ANGL)=27.968 | | E(DIHE)=6.184 E(IMPR)=27.414 E(VDW )=27.332 E(ELEC)=51.020 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5261.672 E(kin)=5319.639 temperature=374.453 | | Etotal =-10581.311 grad(E)=30.284 E(BOND)=1747.581 E(ANGL)=1492.891 | | E(DIHE)=2275.380 E(IMPR)=293.295 E(VDW )=632.747 E(ELEC)=-17087.501 | | E(HARM)=0.000 E(CDIH)=19.583 E(NCS )=0.000 E(NOE )=44.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5245.542 E(kin)=5342.581 temperature=376.068 | | Etotal =-10588.123 grad(E)=29.770 E(BOND)=1775.264 E(ANGL)=1474.683 | | E(DIHE)=2284.839 E(IMPR)=294.489 E(VDW )=563.656 E(ELEC)=-17031.721 | | E(HARM)=0.000 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=42.859 | | 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)=50.421 E(kin)=38.389 temperature=2.702 | | Etotal =50.664 grad(E)=0.285 E(BOND)=49.914 E(ANGL)=32.557 | | E(DIHE)=11.163 E(IMPR)=7.420 E(VDW )=32.798 E(ELEC)=59.803 | | E(HARM)=0.000 E(CDIH)=3.556 E(NCS )=0.000 E(NOE )=6.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5118.018 E(kin)=5360.883 temperature=377.356 | | Etotal =-10478.901 grad(E)=29.946 E(BOND)=1789.329 E(ANGL)=1499.814 | | E(DIHE)=2291.775 E(IMPR)=301.549 E(VDW )=544.372 E(ELEC)=-16954.942 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=41.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.539 E(kin)=44.683 temperature=3.145 | | Etotal =141.822 grad(E)=0.313 E(BOND)=48.939 E(ANGL)=39.404 | | E(DIHE)=11.381 E(IMPR)=21.287 E(VDW )=35.822 E(ELEC)=94.788 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=5.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5387.804 E(kin)=5196.131 temperature=365.759 | | Etotal =-10583.935 grad(E)=30.196 E(BOND)=1749.169 E(ANGL)=1540.139 | | E(DIHE)=2320.298 E(IMPR)=256.629 E(VDW )=551.089 E(ELEC)=-17049.191 | | E(HARM)=0.000 E(CDIH)=10.115 E(NCS )=0.000 E(NOE )=37.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5357.349 E(kin)=5340.146 temperature=375.896 | | Etotal =-10697.495 grad(E)=29.638 E(BOND)=1774.789 E(ANGL)=1473.063 | | E(DIHE)=2300.009 E(IMPR)=266.888 E(VDW )=602.845 E(ELEC)=-17164.382 | | E(HARM)=0.000 E(CDIH)=7.188 E(NCS )=0.000 E(NOE )=42.105 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.562 E(kin)=47.322 temperature=3.331 | | Etotal =71.236 grad(E)=0.387 E(BOND)=46.023 E(ANGL)=33.050 | | E(DIHE)=10.141 E(IMPR)=12.243 E(VDW )=42.720 E(ELEC)=49.826 | | E(HARM)=0.000 E(CDIH)=3.127 E(NCS )=0.000 E(NOE )=2.844 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5197.795 E(kin)=5353.970 temperature=376.870 | | Etotal =-10551.766 grad(E)=29.843 E(BOND)=1784.482 E(ANGL)=1490.897 | | E(DIHE)=2294.519 E(IMPR)=289.995 E(VDW )=563.863 E(ELEC)=-17024.755 | | E(HARM)=0.000 E(CDIH)=7.599 E(NCS )=0.000 E(NOE )=41.633 | | 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 150 steps ----------------------- | E(kin)+E(total)=179.232 E(kin)=46.616 temperature=3.281 | | Etotal =160.372 grad(E)=0.369 E(BOND)=48.474 E(ANGL)=39.474 | | E(DIHE)=11.649 E(IMPR)=24.880 E(VDW )=47.156 E(ELEC)=128.706 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=4.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5378.616 E(kin)=5350.473 temperature=376.623 | | Etotal =-10729.089 grad(E)=29.972 E(BOND)=1729.658 E(ANGL)=1502.411 | | E(DIHE)=2284.016 E(IMPR)=289.358 E(VDW )=594.107 E(ELEC)=-17179.642 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=40.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5324.322 E(kin)=5330.680 temperature=375.230 | | Etotal =-10655.002 grad(E)=29.650 E(BOND)=1777.309 E(ANGL)=1505.524 | | E(DIHE)=2299.597 E(IMPR)=291.961 E(VDW )=579.696 E(ELEC)=-17154.548 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=38.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.114 E(kin)=47.589 temperature=3.350 | | Etotal =55.198 grad(E)=0.347 E(BOND)=47.178 E(ANGL)=37.677 | | E(DIHE)=9.252 E(IMPR)=17.415 E(VDW )=23.708 E(ELEC)=74.865 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=5.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5229.427 E(kin)=5348.148 temperature=376.460 | | Etotal =-10577.575 grad(E)=29.795 E(BOND)=1782.689 E(ANGL)=1494.554 | | E(DIHE)=2295.789 E(IMPR)=290.487 E(VDW )=567.821 E(ELEC)=-17057.203 | | E(HARM)=0.000 E(CDIH)=7.456 E(NCS )=0.000 E(NOE )=40.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=165.204 E(kin)=47.934 temperature=3.374 | | Etotal =148.490 grad(E)=0.373 E(BOND)=48.253 E(ANGL)=39.543 | | E(DIHE)=11.314 E(IMPR)=23.256 E(VDW )=43.073 E(ELEC)=130.322 | | E(HARM)=0.000 E(CDIH)=3.066 E(NCS )=0.000 E(NOE )=5.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.04250 0.01051 -0.01124 ang. mom. [amu A/ps] : 18822.65056 -12076.37376 -13805.79331 kin. ener. [Kcal/mol] : 0.58173 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-5652.850 E(kin)=4945.481 temperature=348.116 | | Etotal =-10598.331 grad(E)=29.854 E(BOND)=1700.107 E(ANGL)=1546.977 | | E(DIHE)=2284.016 E(IMPR)=405.102 E(VDW )=594.107 E(ELEC)=-17179.642 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=40.979 | | 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 593650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5956.653 E(kin)=4950.077 temperature=348.439 | | Etotal =-10906.730 grad(E)=29.233 E(BOND)=1648.478 E(ANGL)=1474.731 | | E(DIHE)=2313.810 E(IMPR)=256.378 E(VDW )=516.152 E(ELEC)=-17158.100 | | E(HARM)=0.000 E(CDIH)=8.291 E(NCS )=0.000 E(NOE )=33.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5853.622 E(kin)=5008.839 temperature=352.576 | | Etotal =-10862.461 grad(E)=29.306 E(BOND)=1733.262 E(ANGL)=1456.320 | | E(DIHE)=2305.352 E(IMPR)=293.305 E(VDW )=535.087 E(ELEC)=-17230.823 | | E(HARM)=0.000 E(CDIH)=6.573 E(NCS )=0.000 E(NOE )=38.462 | | 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)=108.868 E(kin)=35.539 temperature=2.502 | | Etotal =92.026 grad(E)=0.176 E(BOND)=40.331 E(ANGL)=36.569 | | E(DIHE)=12.009 E(IMPR)=38.318 E(VDW )=20.077 E(ELEC)=35.654 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=4.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6076.901 E(kin)=4983.320 temperature=350.779 | | Etotal =-11060.221 grad(E)=28.981 E(BOND)=1658.211 E(ANGL)=1426.072 | | E(DIHE)=2311.107 E(IMPR)=263.615 E(VDW )=603.564 E(ELEC)=-17378.026 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=48.920 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6022.712 E(kin)=4988.681 temperature=351.157 | | Etotal =-11011.392 grad(E)=29.069 E(BOND)=1712.180 E(ANGL)=1411.963 | | E(DIHE)=2314.172 E(IMPR)=269.832 E(VDW )=592.341 E(ELEC)=-17361.945 | | E(HARM)=0.000 E(CDIH)=7.425 E(NCS )=0.000 E(NOE )=42.639 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.265 E(kin)=26.468 temperature=1.863 | | Etotal =46.420 grad(E)=0.128 E(BOND)=41.358 E(ANGL)=23.657 | | E(DIHE)=5.430 E(IMPR)=15.489 E(VDW )=44.569 E(ELEC)=90.674 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=5.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5938.167 E(kin)=4998.760 temperature=351.866 | | Etotal =-10936.927 grad(E)=29.187 E(BOND)=1722.721 E(ANGL)=1434.141 | | E(DIHE)=2309.762 E(IMPR)=281.569 E(VDW )=563.714 E(ELEC)=-17296.384 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=40.551 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.363 E(kin)=32.915 temperature=2.317 | | Etotal =104.197 grad(E)=0.194 E(BOND)=42.185 E(ANGL)=37.952 | | E(DIHE)=10.310 E(IMPR)=31.494 E(VDW )=44.880 E(ELEC)=95.104 | | E(HARM)=0.000 E(CDIH)=2.371 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6213.280 E(kin)=4994.052 temperature=351.535 | | Etotal =-11207.333 grad(E)=28.900 E(BOND)=1687.568 E(ANGL)=1401.119 | | E(DIHE)=2295.172 E(IMPR)=294.698 E(VDW )=706.968 E(ELEC)=-17632.889 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=35.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6120.236 E(kin)=4988.871 temperature=351.170 | | Etotal =-11109.107 grad(E)=28.918 E(BOND)=1704.823 E(ANGL)=1405.631 | | E(DIHE)=2308.488 E(IMPR)=279.018 E(VDW )=667.572 E(ELEC)=-17519.136 | | E(HARM)=0.000 E(CDIH)=6.585 E(NCS )=0.000 E(NOE )=37.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.356 E(kin)=31.558 temperature=2.221 | | Etotal =55.549 grad(E)=0.242 E(BOND)=40.513 E(ANGL)=23.672 | | E(DIHE)=7.854 E(IMPR)=10.181 E(VDW )=52.196 E(ELEC)=97.273 | | E(HARM)=0.000 E(CDIH)=2.792 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5998.857 E(kin)=4995.464 temperature=351.634 | | Etotal =-10994.320 grad(E)=29.098 E(BOND)=1716.755 E(ANGL)=1424.638 | | E(DIHE)=2309.338 E(IMPR)=280.719 E(VDW )=598.333 E(ELEC)=-17370.635 | | E(HARM)=0.000 E(CDIH)=6.861 E(NCS )=0.000 E(NOE )=39.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.855 E(kin)=32.801 temperature=2.309 | | Etotal =121.879 grad(E)=0.247 E(BOND)=42.482 E(ANGL)=36.437 | | E(DIHE)=9.581 E(IMPR)=26.405 E(VDW )=68.176 E(ELEC)=142.163 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=6.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6235.820 E(kin)=4951.333 temperature=348.528 | | Etotal =-11187.153 grad(E)=28.856 E(BOND)=1676.898 E(ANGL)=1405.466 | | E(DIHE)=2298.754 E(IMPR)=284.858 E(VDW )=642.164 E(ELEC)=-17535.722 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=34.445 | | 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)=-6236.067 E(kin)=4974.327 temperature=350.146 | | Etotal =-11210.395 grad(E)=28.734 E(BOND)=1692.203 E(ANGL)=1397.147 | | E(DIHE)=2295.262 E(IMPR)=279.456 E(VDW )=654.083 E(ELEC)=-17576.946 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=40.741 | | 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)=16.747 E(kin)=36.199 temperature=2.548 | | Etotal =36.366 grad(E)=0.199 E(BOND)=43.313 E(ANGL)=26.003 | | E(DIHE)=8.277 E(IMPR)=10.812 E(VDW )=20.080 E(ELEC)=41.541 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=2.544 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6058.159 E(kin)=4990.180 temperature=351.262 | | Etotal =-11048.339 grad(E)=29.007 E(BOND)=1710.617 E(ANGL)=1417.765 | | E(DIHE)=2305.819 E(IMPR)=280.403 E(VDW )=612.271 E(ELEC)=-17422.213 | | E(HARM)=0.000 E(CDIH)=7.061 E(NCS )=0.000 E(NOE )=39.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.176 E(kin)=34.904 temperature=2.457 | | Etotal =142.217 grad(E)=0.283 E(BOND)=43.995 E(ANGL)=36.145 | | E(DIHE)=11.096 E(IMPR)=23.504 E(VDW )=64.572 E(ELEC)=153.525 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=5.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.02180 -0.01743 -0.01627 ang. mom. [amu A/ps] : 34460.66178-207690.41980 22193.70342 kin. ener. [Kcal/mol] : 0.29720 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-6460.865 E(kin)=4600.616 temperature=323.840 | | Etotal =-11061.482 grad(E)=28.816 E(BOND)=1648.680 E(ANGL)=1445.413 | | E(DIHE)=2298.754 E(IMPR)=398.801 E(VDW )=642.164 E(ELEC)=-17535.722 | | E(HARM)=0.000 E(CDIH)=5.982 E(NCS )=0.000 E(NOE )=34.445 | | 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 601270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6947.016 E(kin)=4686.603 temperature=329.893 | | Etotal =-11633.620 grad(E)=27.707 E(BOND)=1608.108 E(ANGL)=1277.866 | | E(DIHE)=2301.216 E(IMPR)=260.551 E(VDW )=636.855 E(ELEC)=-17764.608 | | E(HARM)=0.000 E(CDIH)=11.646 E(NCS )=0.000 E(NOE )=34.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6722.575 E(kin)=4678.609 temperature=329.330 | | Etotal =-11401.183 grad(E)=27.982 E(BOND)=1622.421 E(ANGL)=1349.796 | | E(DIHE)=2291.502 E(IMPR)=283.134 E(VDW )=620.615 E(ELEC)=-17617.712 | | E(HARM)=0.000 E(CDIH)=8.051 E(NCS )=0.000 E(NOE )=41.011 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.741 E(kin)=25.978 temperature=1.829 | | Etotal =135.557 grad(E)=0.325 E(BOND)=33.164 E(ANGL)=31.344 | | E(DIHE)=9.545 E(IMPR)=36.057 E(VDW )=17.618 E(ELEC)=69.127 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=7.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7107.813 E(kin)=4660.198 temperature=328.034 | | Etotal =-11768.011 grad(E)=27.334 E(BOND)=1558.038 E(ANGL)=1267.300 | | E(DIHE)=2299.861 E(IMPR)=269.865 E(VDW )=706.295 E(ELEC)=-17924.301 | | E(HARM)=0.000 E(CDIH)=7.548 E(NCS )=0.000 E(NOE )=47.381 | | 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)=-7044.420 E(kin)=4635.566 temperature=326.301 | | Etotal =-11679.986 grad(E)=27.519 E(BOND)=1599.459 E(ANGL)=1316.317 | | E(DIHE)=2304.992 E(IMPR)=260.924 E(VDW )=699.281 E(ELEC)=-17907.241 | | E(HARM)=0.000 E(CDIH)=7.384 E(NCS )=0.000 E(NOE )=38.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.985 E(kin)=33.225 temperature=2.339 | | Etotal =42.376 grad(E)=0.182 E(BOND)=33.817 E(ANGL)=22.173 | | E(DIHE)=8.205 E(IMPR)=11.163 E(VDW )=31.521 E(ELEC)=53.838 | | E(HARM)=0.000 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=5.218 | | E(COUP)=0.000 E(CARB)=0.000 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)=-6883.497 E(kin)=4657.087 temperature=327.815 | | Etotal =-11540.585 grad(E)=27.751 E(BOND)=1610.940 E(ANGL)=1333.056 | | E(DIHE)=2298.247 E(IMPR)=272.029 E(VDW )=659.948 E(ELEC)=-17762.476 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=39.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=190.729 E(kin)=36.777 temperature=2.589 | | Etotal =171.810 grad(E)=0.351 E(BOND)=35.406 E(ANGL)=31.895 | | E(DIHE)=11.168 E(IMPR)=28.908 E(VDW )=46.894 E(ELEC)=157.465 | | E(HARM)=0.000 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=6.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7115.975 E(kin)=4639.287 temperature=326.562 | | Etotal =-11755.262 grad(E)=27.475 E(BOND)=1563.204 E(ANGL)=1253.775 | | E(DIHE)=2309.232 E(IMPR)=254.288 E(VDW )=750.680 E(ELEC)=-17949.271 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=52.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7096.112 E(kin)=4617.911 temperature=325.058 | | Etotal =-11714.023 grad(E)=27.465 E(BOND)=1604.642 E(ANGL)=1299.972 | | E(DIHE)=2304.031 E(IMPR)=255.637 E(VDW )=752.819 E(ELEC)=-17982.927 | | E(HARM)=0.000 E(CDIH)=7.119 E(NCS )=0.000 E(NOE )=44.684 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.649 E(kin)=24.197 temperature=1.703 | | Etotal =27.300 grad(E)=0.155 E(BOND)=33.446 E(ANGL)=22.321 | | E(DIHE)=2.524 E(IMPR)=8.972 E(VDW )=20.855 E(ELEC)=34.041 | | E(HARM)=0.000 E(CDIH)=1.292 E(NCS )=0.000 E(NOE )=5.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6954.369 E(kin)=4644.029 temperature=326.896 | | Etotal =-11598.397 grad(E)=27.656 E(BOND)=1608.841 E(ANGL)=1322.028 | | E(DIHE)=2300.175 E(IMPR)=266.565 E(VDW )=690.905 E(ELEC)=-17835.960 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=41.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.388 E(kin)=37.920 temperature=2.669 | | Etotal =163.132 grad(E)=0.329 E(BOND)=34.891 E(ANGL)=32.977 | | E(DIHE)=9.628 E(IMPR)=25.370 E(VDW )=59.394 E(ELEC)=166.482 | | E(HARM)=0.000 E(CDIH)=2.088 E(NCS )=0.000 E(NOE )=6.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7131.107 E(kin)=4640.057 temperature=326.617 | | Etotal =-11771.164 grad(E)=27.213 E(BOND)=1583.147 E(ANGL)=1336.324 | | E(DIHE)=2303.692 E(IMPR)=271.621 E(VDW )=685.841 E(ELEC)=-18003.594 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=44.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7129.319 E(kin)=4618.252 temperature=325.082 | | Etotal =-11747.571 grad(E)=27.394 E(BOND)=1593.618 E(ANGL)=1328.821 | | E(DIHE)=2295.280 E(IMPR)=264.718 E(VDW )=767.473 E(ELEC)=-18048.655 | | E(HARM)=0.000 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=44.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.384 E(kin)=31.710 temperature=2.232 | | Etotal =39.387 grad(E)=0.141 E(BOND)=35.321 E(ANGL)=25.702 | | E(DIHE)=7.704 E(IMPR)=14.853 E(VDW )=39.312 E(ELEC)=47.289 | | E(HARM)=0.000 E(CDIH)=2.099 E(NCS )=0.000 E(NOE )=3.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6998.107 E(kin)=4637.584 temperature=326.443 | | Etotal =-11635.691 grad(E)=27.590 E(BOND)=1605.035 E(ANGL)=1323.727 | | E(DIHE)=2298.951 E(IMPR)=266.103 E(VDW )=710.047 E(ELEC)=-17889.134 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=42.326 | | 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 200 steps ----------------------- | E(kin)+E(total)=178.093 E(kin)=38.137 temperature=2.684 | | Etotal =156.586 grad(E)=0.314 E(BOND)=35.614 E(ANGL)=31.455 | | E(DIHE)=9.426 E(IMPR)=23.206 E(VDW )=64.276 E(ELEC)=172.709 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=6.007 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.02918 0.00840 -0.02197 ang. mom. [amu A/ps] :-222740.33815 102111.97885 -19720.65952 kin. ener. [Kcal/mol] : 0.40005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-7359.771 E(kin)=4289.948 temperature=301.972 | | Etotal =-11649.719 grad(E)=27.289 E(BOND)=1558.305 E(ANGL)=1376.836 | | E(DIHE)=2303.692 E(IMPR)=377.396 E(VDW )=685.841 E(ELEC)=-18003.594 | | E(HARM)=0.000 E(CDIH)=7.485 E(NCS )=0.000 E(NOE )=44.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7842.656 E(kin)=4306.340 temperature=303.126 | | Etotal =-12148.996 grad(E)=26.626 E(BOND)=1549.735 E(ANGL)=1229.104 | | E(DIHE)=2302.107 E(IMPR)=236.489 E(VDW )=836.260 E(ELEC)=-18367.717 | | E(HARM)=0.000 E(CDIH)=9.389 E(NCS )=0.000 E(NOE )=55.638 | | 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)=-7648.847 E(kin)=4322.089 temperature=304.235 | | Etotal =-11970.936 grad(E)=26.799 E(BOND)=1541.892 E(ANGL)=1283.656 | | E(DIHE)=2303.316 E(IMPR)=265.502 E(VDW )=747.903 E(ELEC)=-18163.967 | | E(HARM)=0.000 E(CDIH)=6.605 E(NCS )=0.000 E(NOE )=44.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.772 E(kin)=33.940 temperature=2.389 | | Etotal =134.746 grad(E)=0.279 E(BOND)=24.685 E(ANGL)=34.561 | | E(DIHE)=5.301 E(IMPR)=32.690 E(VDW )=58.836 E(ELEC)=123.874 | | E(HARM)=0.000 E(CDIH)=2.370 E(NCS )=0.000 E(NOE )=3.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7946.057 E(kin)=4241.781 temperature=298.582 | | Etotal =-12187.837 grad(E)=26.707 E(BOND)=1532.878 E(ANGL)=1242.252 | | E(DIHE)=2293.513 E(IMPR)=263.716 E(VDW )=812.945 E(ELEC)=-18390.031 | | E(HARM)=0.000 E(CDIH)=9.980 E(NCS )=0.000 E(NOE )=46.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7909.613 E(kin)=4273.598 temperature=300.821 | | Etotal =-12183.211 grad(E)=26.399 E(BOND)=1514.108 E(ANGL)=1236.950 | | E(DIHE)=2301.108 E(IMPR)=259.497 E(VDW )=871.675 E(ELEC)=-18417.870 | | E(HARM)=0.000 E(CDIH)=6.563 E(NCS )=0.000 E(NOE )=44.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.592 E(kin)=27.466 temperature=1.933 | | Etotal =30.966 grad(E)=0.237 E(BOND)=19.544 E(ANGL)=22.932 | | E(DIHE)=6.436 E(IMPR)=8.567 E(VDW )=22.033 E(ELEC)=30.851 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=3.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7779.230 E(kin)=4297.844 temperature=302.528 | | Etotal =-12077.074 grad(E)=26.599 E(BOND)=1528.000 E(ANGL)=1260.303 | | E(DIHE)=2302.212 E(IMPR)=262.499 E(VDW )=809.789 E(ELEC)=-18290.919 | | E(HARM)=0.000 E(CDIH)=6.584 E(NCS )=0.000 E(NOE )=44.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.559 E(kin)=39.256 temperature=2.763 | | Etotal =144.301 grad(E)=0.327 E(BOND)=26.242 E(ANGL)=37.490 | | E(DIHE)=5.998 E(IMPR)=24.083 E(VDW )=76.180 E(ELEC)=155.772 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=3.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607445 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7898.738 E(kin)=4257.996 temperature=299.723 | | Etotal =-12156.734 grad(E)=26.212 E(BOND)=1506.703 E(ANGL)=1225.255 | | E(DIHE)=2280.680 E(IMPR)=244.123 E(VDW )=763.569 E(ELEC)=-18228.906 | | E(HARM)=0.000 E(CDIH)=3.666 E(NCS )=0.000 E(NOE )=48.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7944.480 E(kin)=4255.121 temperature=299.521 | | Etotal =-12199.600 grad(E)=26.340 E(BOND)=1509.123 E(ANGL)=1248.614 | | E(DIHE)=2289.467 E(IMPR)=243.622 E(VDW )=804.448 E(ELEC)=-18346.642 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=44.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.529 E(kin)=30.493 temperature=2.146 | | Etotal =40.180 grad(E)=0.244 E(BOND)=22.811 E(ANGL)=24.122 | | E(DIHE)=6.215 E(IMPR)=10.280 E(VDW )=28.932 E(ELEC)=59.857 | | E(HARM)=0.000 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=1.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7834.313 E(kin)=4283.603 temperature=301.526 | | Etotal =-12117.916 grad(E)=26.513 E(BOND)=1521.708 E(ANGL)=1256.407 | | E(DIHE)=2297.964 E(IMPR)=256.207 E(VDW )=808.009 E(ELEC)=-18309.493 | | E(HARM)=0.000 E(CDIH)=6.794 E(NCS )=0.000 E(NOE )=44.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=159.387 E(kin)=41.748 temperature=2.939 | | Etotal =133.253 grad(E)=0.326 E(BOND)=26.678 E(ANGL)=34.078 | | E(DIHE)=8.542 E(IMPR)=22.385 E(VDW )=64.454 E(ELEC)=134.391 | | E(HARM)=0.000 E(CDIH)=2.270 E(NCS )=0.000 E(NOE )=3.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7966.526 E(kin)=4250.650 temperature=299.206 | | Etotal =-12217.177 grad(E)=26.489 E(BOND)=1524.861 E(ANGL)=1216.651 | | E(DIHE)=2261.648 E(IMPR)=268.795 E(VDW )=754.872 E(ELEC)=-18290.625 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=40.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7954.149 E(kin)=4270.835 temperature=300.627 | | Etotal =-12224.984 grad(E)=26.330 E(BOND)=1507.225 E(ANGL)=1249.538 | | E(DIHE)=2275.250 E(IMPR)=247.686 E(VDW )=719.203 E(ELEC)=-18276.669 | | E(HARM)=0.000 E(CDIH)=7.214 E(NCS )=0.000 E(NOE )=45.570 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.995 E(kin)=30.401 temperature=2.140 | | Etotal =39.239 grad(E)=0.134 E(BOND)=21.729 E(ANGL)=22.757 | | E(DIHE)=6.677 E(IMPR)=12.872 E(VDW )=22.921 E(ELEC)=23.272 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7864.272 E(kin)=4280.411 temperature=301.301 | | Etotal =-12144.683 grad(E)=26.467 E(BOND)=1518.087 E(ANGL)=1254.690 | | E(DIHE)=2292.285 E(IMPR)=254.077 E(VDW )=785.807 E(ELEC)=-18301.287 | | E(HARM)=0.000 E(CDIH)=6.899 E(NCS )=0.000 E(NOE )=44.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=148.559 E(kin)=39.608 temperature=2.788 | | Etotal =125.903 grad(E)=0.300 E(BOND)=26.290 E(ANGL)=31.770 | | E(DIHE)=12.751 E(IMPR)=20.757 E(VDW )=68.744 E(ELEC)=117.827 | | E(HARM)=0.000 E(CDIH)=2.184 E(NCS )=0.000 E(NOE )=3.632 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.00396 0.02083 0.05693 ang. mom. [amu A/ps] : 175455.77518-144803.61799 -42946.50904 kin. ener. [Kcal/mol] : 1.05104 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-8245.522 E(kin)=3879.322 temperature=273.068 | | Etotal =-12124.843 grad(E)=26.636 E(BOND)=1500.304 E(ANGL)=1257.239 | | E(DIHE)=2261.648 E(IMPR)=345.097 E(VDW )=754.872 E(ELEC)=-18290.625 | | E(HARM)=0.000 E(CDIH)=5.834 E(NCS )=0.000 E(NOE )=40.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609115 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8570.392 E(kin)=3917.397 temperature=275.748 | | Etotal =-12487.790 grad(E)=26.141 E(BOND)=1485.494 E(ANGL)=1149.138 | | E(DIHE)=2290.229 E(IMPR)=240.950 E(VDW )=810.146 E(ELEC)=-18510.152 | | E(HARM)=0.000 E(CDIH)=6.555 E(NCS )=0.000 E(NOE )=39.851 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8461.100 E(kin)=3947.930 temperature=277.897 | | Etotal =-12409.030 grad(E)=25.955 E(BOND)=1482.316 E(ANGL)=1177.882 | | E(DIHE)=2286.302 E(IMPR)=254.246 E(VDW )=777.577 E(ELEC)=-18437.586 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=43.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.509 E(kin)=39.036 temperature=2.748 | | Etotal =98.684 grad(E)=0.285 E(BOND)=26.627 E(ANGL)=26.150 | | E(DIHE)=10.538 E(IMPR)=22.320 E(VDW )=23.168 E(ELEC)=59.234 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=4.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8701.967 E(kin)=3892.111 temperature=273.968 | | Etotal =-12594.078 grad(E)=25.702 E(BOND)=1484.394 E(ANGL)=1124.975 | | E(DIHE)=2303.225 E(IMPR)=234.540 E(VDW )=795.701 E(ELEC)=-18591.508 | | E(HARM)=0.000 E(CDIH)=6.395 E(NCS )=0.000 E(NOE )=48.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8651.282 E(kin)=3921.599 temperature=276.044 | | Etotal =-12572.880 grad(E)=25.609 E(BOND)=1462.171 E(ANGL)=1143.224 | | E(DIHE)=2301.161 E(IMPR)=238.136 E(VDW )=827.027 E(ELEC)=-18594.147 | | E(HARM)=0.000 E(CDIH)=5.926 E(NCS )=0.000 E(NOE )=43.620 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.591 E(kin)=23.194 temperature=1.633 | | Etotal =48.893 grad(E)=0.149 E(BOND)=20.451 E(ANGL)=17.850 | | E(DIHE)=6.533 E(IMPR)=9.507 E(VDW )=29.385 E(ELEC)=33.750 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=4.705 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8556.191 E(kin)=3934.764 temperature=276.971 | | Etotal =-12490.955 grad(E)=25.782 E(BOND)=1472.244 E(ANGL)=1160.553 | | E(DIHE)=2293.732 E(IMPR)=246.191 E(VDW )=802.302 E(ELEC)=-18515.866 | | E(HARM)=0.000 E(CDIH)=6.081 E(NCS )=0.000 E(NOE )=43.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.534 E(kin)=34.702 temperature=2.443 | | Etotal =113.032 grad(E)=0.286 E(BOND)=25.789 E(ANGL)=28.311 | | E(DIHE)=11.492 E(IMPR)=18.952 E(VDW )=36.214 E(ELEC)=91.933 | | E(HARM)=0.000 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=4.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610412 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8823.725 E(kin)=3896.802 temperature=274.298 | | Etotal =-12720.526 grad(E)=25.406 E(BOND)=1492.218 E(ANGL)=1127.818 | | E(DIHE)=2291.539 E(IMPR)=225.645 E(VDW )=892.875 E(ELEC)=-18800.343 | | E(HARM)=0.000 E(CDIH)=2.682 E(NCS )=0.000 E(NOE )=47.040 | | 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)=-8773.496 E(kin)=3922.002 temperature=276.072 | | Etotal =-12695.498 grad(E)=25.416 E(BOND)=1451.339 E(ANGL)=1135.935 | | E(DIHE)=2295.823 E(IMPR)=237.796 E(VDW )=866.120 E(ELEC)=-18730.462 | | E(HARM)=0.000 E(CDIH)=6.684 E(NCS )=0.000 E(NOE )=41.267 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.293 E(kin)=22.308 temperature=1.570 | | Etotal =38.829 grad(E)=0.210 E(BOND)=19.685 E(ANGL)=21.576 | | E(DIHE)=6.537 E(IMPR)=9.287 E(VDW )=42.938 E(ELEC)=72.057 | | E(HARM)=0.000 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=3.048 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8628.626 E(kin)=3930.510 temperature=276.671 | | Etotal =-12559.136 grad(E)=25.660 E(BOND)=1465.275 E(ANGL)=1152.347 | | E(DIHE)=2294.429 E(IMPR)=243.393 E(VDW )=823.575 E(ELEC)=-18587.398 | | E(HARM)=0.000 E(CDIH)=6.282 E(NCS )=0.000 E(NOE )=42.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.891 E(kin)=31.700 temperature=2.231 | | Etotal =135.342 grad(E)=0.314 E(BOND)=25.878 E(ANGL)=28.709 | | E(DIHE)=10.162 E(IMPR)=16.848 E(VDW )=48.927 E(ELEC)=132.661 | | E(HARM)=0.000 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=4.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8811.827 E(kin)=3917.973 temperature=275.789 | | Etotal =-12729.800 grad(E)=25.173 E(BOND)=1439.291 E(ANGL)=1102.602 | | E(DIHE)=2280.144 E(IMPR)=261.891 E(VDW )=889.848 E(ELEC)=-18759.036 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=49.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8810.084 E(kin)=3905.494 temperature=274.910 | | Etotal =-12715.578 grad(E)=25.339 E(BOND)=1455.160 E(ANGL)=1121.275 | | E(DIHE)=2292.906 E(IMPR)=242.567 E(VDW )=892.248 E(ELEC)=-18770.158 | | E(HARM)=0.000 E(CDIH)=5.002 E(NCS )=0.000 E(NOE )=45.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.231 E(kin)=21.100 temperature=1.485 | | Etotal =22.744 grad(E)=0.196 E(BOND)=20.552 E(ANGL)=24.959 | | E(DIHE)=8.899 E(IMPR)=10.017 E(VDW )=8.084 E(ELEC)=18.481 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8673.990 E(kin)=3924.256 temperature=276.231 | | Etotal =-12598.246 grad(E)=25.580 E(BOND)=1462.747 E(ANGL)=1144.579 | | E(DIHE)=2294.048 E(IMPR)=243.186 E(VDW )=840.743 E(ELEC)=-18633.088 | | E(HARM)=0.000 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=43.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=151.101 E(kin)=31.342 temperature=2.206 | | Etotal =135.854 grad(E)=0.321 E(BOND)=25.041 E(ANGL)=30.902 | | E(DIHE)=9.883 E(IMPR)=15.431 E(VDW )=51.923 E(ELEC)=139.811 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=4.211 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.03866 -0.01679 -0.00116 ang. mom. [amu A/ps] : -34409.31686 -54445.48059-102928.23095 kin. ener. [Kcal/mol] : 0.50643 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-9101.035 E(kin)=3538.888 temperature=249.105 | | Etotal =-12639.923 grad(E)=25.469 E(BOND)=1418.068 E(ANGL)=1138.118 | | E(DIHE)=2280.144 E(IMPR)=337.475 E(VDW )=889.848 E(ELEC)=-18759.036 | | E(HARM)=0.000 E(CDIH)=6.094 E(NCS )=0.000 E(NOE )=49.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9507.501 E(kin)=3575.685 temperature=251.695 | | Etotal =-13083.186 grad(E)=24.488 E(BOND)=1360.185 E(ANGL)=1080.807 | | E(DIHE)=2295.476 E(IMPR)=221.133 E(VDW )=908.534 E(ELEC)=-18993.988 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=41.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9322.145 E(kin)=3601.889 temperature=253.539 | | Etotal =-12924.034 grad(E)=24.661 E(BOND)=1393.783 E(ANGL)=1071.881 | | E(DIHE)=2289.098 E(IMPR)=243.969 E(VDW )=875.212 E(ELEC)=-18852.446 | | E(HARM)=0.000 E(CDIH)=5.762 E(NCS )=0.000 E(NOE )=48.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.471 E(kin)=24.862 temperature=1.750 | | Etotal =113.849 grad(E)=0.279 E(BOND)=30.999 E(ANGL)=28.766 | | E(DIHE)=4.675 E(IMPR)=17.260 E(VDW )=15.842 E(ELEC)=84.425 | | E(HARM)=0.000 E(CDIH)=2.257 E(NCS )=0.000 E(NOE )=3.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9546.628 E(kin)=3593.010 temperature=252.914 | | Etotal =-13139.638 grad(E)=24.224 E(BOND)=1378.230 E(ANGL)=985.672 | | E(DIHE)=2301.801 E(IMPR)=235.672 E(VDW )=928.695 E(ELEC)=-19010.078 | | E(HARM)=0.000 E(CDIH)=5.103 E(NCS )=0.000 E(NOE )=35.267 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9541.709 E(kin)=3556.587 temperature=250.351 | | Etotal =-13098.296 grad(E)=24.339 E(BOND)=1376.387 E(ANGL)=1043.396 | | E(DIHE)=2299.826 E(IMPR)=224.420 E(VDW )=921.986 E(ELEC)=-19009.361 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=39.850 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.429 E(kin)=20.772 temperature=1.462 | | Etotal =20.035 grad(E)=0.116 E(BOND)=31.344 E(ANGL)=26.855 | | E(DIHE)=5.104 E(IMPR)=7.516 E(VDW )=18.419 E(ELEC)=30.222 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=2.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9431.927 E(kin)=3579.238 temperature=251.945 | | Etotal =-13011.165 grad(E)=24.500 E(BOND)=1385.085 E(ANGL)=1057.638 | | E(DIHE)=2294.462 E(IMPR)=234.195 E(VDW )=898.599 E(ELEC)=-18930.904 | | E(HARM)=0.000 E(CDIH)=5.481 E(NCS )=0.000 E(NOE )=44.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.191 E(kin)=32.216 temperature=2.268 | | Etotal =119.471 grad(E)=0.267 E(BOND)=32.363 E(ANGL)=31.260 | | E(DIHE)=7.262 E(IMPR)=16.515 E(VDW )=29.018 E(ELEC)=100.876 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=5.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9683.397 E(kin)=3551.540 temperature=249.995 | | Etotal =-13234.937 grad(E)=24.058 E(BOND)=1372.697 E(ANGL)=1019.632 | | E(DIHE)=2286.855 E(IMPR)=215.256 E(VDW )=985.520 E(ELEC)=-19170.453 | | E(HARM)=0.000 E(CDIH)=8.642 E(NCS )=0.000 E(NOE )=46.915 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9612.626 E(kin)=3567.211 temperature=251.098 | | Etotal =-13179.837 grad(E)=24.256 E(BOND)=1372.179 E(ANGL)=1024.597 | | E(DIHE)=2293.656 E(IMPR)=227.730 E(VDW )=960.705 E(ELEC)=-19107.510 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=42.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.895 E(kin)=16.432 temperature=1.157 | | Etotal =41.863 grad(E)=0.134 E(BOND)=25.427 E(ANGL)=18.801 | | E(DIHE)=6.753 E(IMPR)=7.132 E(VDW )=21.940 E(ELEC)=56.413 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=3.477 | | 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)=-9492.160 E(kin)=3575.229 temperature=251.663 | | Etotal =-13067.389 grad(E)=24.419 E(BOND)=1380.783 E(ANGL)=1046.625 | | E(DIHE)=2294.194 E(IMPR)=232.040 E(VDW )=919.301 E(ELEC)=-18989.773 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=43.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.704 E(kin)=28.532 temperature=2.008 | | Etotal =128.148 grad(E)=0.258 E(BOND)=30.834 E(ANGL)=31.810 | | E(DIHE)=7.106 E(IMPR)=14.425 E(VDW )=39.736 E(ELEC)=121.556 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=4.869 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9651.364 E(kin)=3545.849 temperature=249.595 | | Etotal =-13197.213 grad(E)=24.303 E(BOND)=1375.714 E(ANGL)=1039.816 | | E(DIHE)=2308.700 E(IMPR)=205.880 E(VDW )=948.065 E(ELEC)=-19131.505 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=50.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9680.066 E(kin)=3548.073 temperature=249.751 | | Etotal =-13228.139 grad(E)=24.194 E(BOND)=1364.861 E(ANGL)=1043.139 | | E(DIHE)=2288.810 E(IMPR)=224.855 E(VDW )=967.714 E(ELEC)=-19167.878 | | E(HARM)=0.000 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=45.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.599 E(kin)=21.791 temperature=1.534 | | Etotal =31.851 grad(E)=0.193 E(BOND)=26.989 E(ANGL)=21.730 | | E(DIHE)=7.394 E(IMPR)=9.757 E(VDW )=14.256 E(ELEC)=31.494 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=3.401 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9539.137 E(kin)=3568.440 temperature=251.185 | | Etotal =-13107.576 grad(E)=24.362 E(BOND)=1376.803 E(ANGL)=1045.753 | | E(DIHE)=2292.848 E(IMPR)=230.244 E(VDW )=931.404 E(ELEC)=-19034.299 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=44.063 | | 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)=149.118 E(kin)=29.454 temperature=2.073 | | Etotal =131.967 grad(E)=0.263 E(BOND)=30.703 E(ANGL)=29.652 | | E(DIHE)=7.548 E(IMPR)=13.767 E(VDW )=40.921 E(ELEC)=131.445 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=4.581 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.00866 0.01596 -0.00635 ang. mom. [amu A/ps] : -11789.58670 -94727.70551 -13162.18389 kin. ener. [Kcal/mol] : 0.10539 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-9924.428 E(kin)=3198.755 temperature=225.162 | | Etotal =-13123.182 grad(E)=24.732 E(BOND)=1354.241 E(ANGL)=1075.545 | | E(DIHE)=2308.700 E(IMPR)=265.654 E(VDW )=948.065 E(ELEC)=-19131.505 | | E(HARM)=0.000 E(CDIH)=5.785 E(NCS )=0.000 E(NOE )=50.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10330.479 E(kin)=3242.671 temperature=228.254 | | Etotal =-13573.150 grad(E)=23.481 E(BOND)=1310.267 E(ANGL)=945.879 | | E(DIHE)=2281.228 E(IMPR)=209.568 E(VDW )=985.430 E(ELEC)=-19365.494 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=55.728 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10169.160 E(kin)=3246.807 temperature=228.545 | | Etotal =-13415.966 grad(E)=23.861 E(BOND)=1321.230 E(ANGL)=989.725 | | E(DIHE)=2293.942 E(IMPR)=224.649 E(VDW )=934.677 E(ELEC)=-19228.470 | | E(HARM)=0.000 E(CDIH)=5.092 E(NCS )=0.000 E(NOE )=43.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.847 E(kin)=29.999 temperature=2.112 | | Etotal =109.699 grad(E)=0.275 E(BOND)=31.475 E(ANGL)=33.331 | | E(DIHE)=9.868 E(IMPR)=11.153 E(VDW )=27.305 E(ELEC)=67.630 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=7.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10426.229 E(kin)=3205.092 temperature=225.609 | | Etotal =-13631.322 grad(E)=23.523 E(BOND)=1344.938 E(ANGL)=914.669 | | E(DIHE)=2303.321 E(IMPR)=209.078 E(VDW )=1070.533 E(ELEC)=-19527.208 | | E(HARM)=0.000 E(CDIH)=8.519 E(NCS )=0.000 E(NOE )=44.827 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10388.154 E(kin)=3207.545 temperature=225.781 | | Etotal =-13595.699 grad(E)=23.495 E(BOND)=1304.757 E(ANGL)=955.810 | | E(DIHE)=2294.519 E(IMPR)=212.092 E(VDW )=1038.637 E(ELEC)=-19451.183 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=43.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.419 E(kin)=21.488 temperature=1.513 | | Etotal =24.706 grad(E)=0.150 E(BOND)=31.757 E(ANGL)=16.119 | | E(DIHE)=6.061 E(IMPR)=6.512 E(VDW )=26.307 E(ELEC)=36.496 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10278.657 E(kin)=3227.176 temperature=227.163 | | Etotal =-13505.832 grad(E)=23.678 E(BOND)=1312.994 E(ANGL)=972.767 | | E(DIHE)=2294.231 E(IMPR)=218.371 E(VDW )=986.657 E(ELEC)=-19339.826 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=43.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.254 E(kin)=32.653 temperature=2.298 | | Etotal =119.992 grad(E)=0.287 E(BOND)=32.671 E(ANGL)=31.192 | | E(DIHE)=8.194 E(IMPR)=11.082 E(VDW )=58.487 E(ELEC)=123.908 | | E(HARM)=0.000 E(CDIH)=1.661 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10498.308 E(kin)=3195.855 temperature=224.958 | | Etotal =-13694.163 grad(E)=23.485 E(BOND)=1324.790 E(ANGL)=925.428 | | E(DIHE)=2301.897 E(IMPR)=224.414 E(VDW )=1083.027 E(ELEC)=-19601.749 | | E(HARM)=0.000 E(CDIH)=5.318 E(NCS )=0.000 E(NOE )=42.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10471.523 E(kin)=3204.789 temperature=225.587 | | Etotal =-13676.312 grad(E)=23.377 E(BOND)=1292.479 E(ANGL)=951.130 | | E(DIHE)=2308.088 E(IMPR)=204.628 E(VDW )=1060.972 E(ELEC)=-19542.872 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=43.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.894 E(kin)=17.133 temperature=1.206 | | Etotal =25.306 grad(E)=0.139 E(BOND)=26.173 E(ANGL)=18.481 | | E(DIHE)=5.188 E(IMPR)=8.494 E(VDW )=15.025 E(ELEC)=30.428 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10342.946 E(kin)=3219.713 temperature=226.638 | | Etotal =-13562.659 grad(E)=23.578 E(BOND)=1306.155 E(ANGL)=965.555 | | E(DIHE)=2298.850 E(IMPR)=213.790 E(VDW )=1011.428 E(ELEC)=-19407.508 | | E(HARM)=0.000 E(CDIH)=5.591 E(NCS )=0.000 E(NOE )=43.479 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=147.454 E(kin)=30.332 temperature=2.135 | | Etotal =127.557 grad(E)=0.286 E(BOND)=32.148 E(ANGL)=29.437 | | E(DIHE)=9.818 E(IMPR)=12.161 E(VDW )=59.858 E(ELEC)=140.377 | | E(HARM)=0.000 E(CDIH)=1.755 E(NCS )=0.000 E(NOE )=6.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10538.178 E(kin)=3182.119 temperature=223.991 | | Etotal =-13720.297 grad(E)=23.578 E(BOND)=1304.033 E(ANGL)=954.744 | | E(DIHE)=2310.711 E(IMPR)=211.499 E(VDW )=1049.253 E(ELEC)=-19592.488 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=37.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10506.977 E(kin)=3201.970 temperature=225.389 | | Etotal =-13708.947 grad(E)=23.317 E(BOND)=1292.743 E(ANGL)=959.302 | | E(DIHE)=2300.677 E(IMPR)=213.621 E(VDW )=1080.197 E(ELEC)=-19604.214 | | E(HARM)=0.000 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=42.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.758 E(kin)=25.676 temperature=1.807 | | Etotal =31.855 grad(E)=0.300 E(BOND)=30.356 E(ANGL)=18.759 | | E(DIHE)=6.857 E(IMPR)=7.680 E(VDW )=22.410 E(ELEC)=30.146 | | E(HARM)=0.000 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=4.276 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10383.953 E(kin)=3215.278 temperature=226.326 | | Etotal =-13599.231 grad(E)=23.513 E(BOND)=1302.802 E(ANGL)=963.992 | | E(DIHE)=2299.307 E(IMPR)=213.748 E(VDW )=1028.621 E(ELEC)=-19456.685 | | E(HARM)=0.000 E(CDIH)=5.702 E(NCS )=0.000 E(NOE )=43.282 | | E(COUP)=0.000 E(CARB)=0.000 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)=146.335 E(kin)=30.230 temperature=2.128 | | Etotal =128.333 grad(E)=0.311 E(BOND)=32.237 E(ANGL)=27.298 | | E(DIHE)=9.202 E(IMPR)=11.210 E(VDW )=60.823 E(ELEC)=149.203 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=6.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.01567 0.00572 -0.00237 ang. mom. [amu A/ps] : 116821.19181-151016.86571 36878.88594 kin. ener. [Kcal/mol] : 0.08089 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-10849.731 E(kin)=2840.582 temperature=199.950 | | Etotal =-13690.313 grad(E)=23.680 E(BOND)=1284.560 E(ANGL)=990.250 | | E(DIHE)=2310.711 E(IMPR)=225.450 E(VDW )=1049.253 E(ELEC)=-19592.488 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=37.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11230.901 E(kin)=2849.686 temperature=200.591 | | Etotal =-14080.587 grad(E)=22.495 E(BOND)=1256.306 E(ANGL)=871.581 | | E(DIHE)=2304.125 E(IMPR)=212.475 E(VDW )=1069.689 E(ELEC)=-19843.657 | | E(HARM)=0.000 E(CDIH)=5.137 E(NCS )=0.000 E(NOE )=43.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11100.884 E(kin)=2887.691 temperature=203.266 | | Etotal =-13988.575 grad(E)=22.635 E(BOND)=1242.473 E(ANGL)=892.601 | | E(DIHE)=2307.837 E(IMPR)=208.434 E(VDW )=1050.642 E(ELEC)=-19737.582 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=42.339 | | 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)=118.653 E(kin)=32.217 temperature=2.268 | | Etotal =95.284 grad(E)=0.294 E(BOND)=36.680 E(ANGL)=32.104 | | E(DIHE)=6.749 E(IMPR)=6.931 E(VDW )=18.853 E(ELEC)=82.887 | | E(HARM)=0.000 E(CDIH)=1.999 E(NCS )=0.000 E(NOE )=3.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11315.089 E(kin)=2841.815 temperature=200.037 | | Etotal =-14156.904 grad(E)=22.160 E(BOND)=1233.986 E(ANGL)=864.723 | | E(DIHE)=2305.870 E(IMPR)=196.706 E(VDW )=1093.532 E(ELEC)=-19891.676 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=37.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11278.360 E(kin)=2850.965 temperature=200.681 | | Etotal =-14129.325 grad(E)=22.323 E(BOND)=1222.531 E(ANGL)=875.269 | | E(DIHE)=2313.610 E(IMPR)=196.123 E(VDW )=1082.007 E(ELEC)=-19864.139 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=40.571 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.875 E(kin)=16.115 temperature=1.134 | | Etotal =28.905 grad(E)=0.167 E(BOND)=35.746 E(ANGL)=17.621 | | E(DIHE)=5.021 E(IMPR)=7.107 E(VDW )=10.632 E(ELEC)=53.096 | | E(HARM)=0.000 E(CDIH)=1.536 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 100 steps ----------------------------- | E(kin)+E(total)=-11189.622 E(kin)=2869.328 temperature=201.974 | | Etotal =-14058.950 grad(E)=22.479 E(BOND)=1232.502 E(ANGL)=883.935 | | E(DIHE)=2310.723 E(IMPR)=202.278 E(VDW )=1066.324 E(ELEC)=-19800.860 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=41.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.591 E(kin)=31.401 temperature=2.210 | | Etotal =99.548 grad(E)=0.286 E(BOND)=37.564 E(ANGL)=27.307 | | E(DIHE)=6.612 E(IMPR)=9.336 E(VDW )=21.913 E(ELEC)=94.068 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=2.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11340.242 E(kin)=2846.548 temperature=200.370 | | Etotal =-14186.790 grad(E)=22.343 E(BOND)=1247.291 E(ANGL)=881.052 | | E(DIHE)=2280.745 E(IMPR)=203.677 E(VDW )=1100.914 E(ELEC)=-19951.842 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=47.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11328.226 E(kin)=2844.837 temperature=200.250 | | Etotal =-14173.063 grad(E)=22.263 E(BOND)=1224.654 E(ANGL)=870.242 | | E(DIHE)=2296.090 E(IMPR)=205.204 E(VDW )=1096.604 E(ELEC)=-19913.036 | | E(HARM)=0.000 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=41.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.583 E(kin)=13.760 temperature=0.969 | | Etotal =16.363 grad(E)=0.112 E(BOND)=41.076 E(ANGL)=21.215 | | E(DIHE)=9.036 E(IMPR)=6.333 E(VDW )=12.630 E(ELEC)=39.151 | | E(HARM)=0.000 E(CDIH)=2.085 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11235.823 E(kin)=2861.164 temperature=201.399 | | Etotal =-14096.987 grad(E)=22.407 E(BOND)=1229.886 E(ANGL)=879.371 | | E(DIHE)=2305.846 E(IMPR)=203.254 E(VDW )=1076.417 E(ELEC)=-19838.252 | | E(HARM)=0.000 E(CDIH)=4.897 E(NCS )=0.000 E(NOE )=41.594 | | 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 150 steps ----------------------- | E(kin)+E(total)=120.373 E(kin)=29.219 temperature=2.057 | | Etotal =97.926 grad(E)=0.263 E(BOND)=38.946 E(ANGL)=26.245 | | E(DIHE)=10.195 E(IMPR)=8.566 E(VDW )=24.021 E(ELEC)=95.950 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=3.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626956 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11424.879 E(kin)=2841.439 temperature=200.011 | | Etotal =-14266.319 grad(E)=21.905 E(BOND)=1197.933 E(ANGL)=889.046 | | E(DIHE)=2278.230 E(IMPR)=189.110 E(VDW )=1123.264 E(ELEC)=-19996.565 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=49.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11379.538 E(kin)=2851.076 temperature=200.689 | | Etotal =-14230.614 grad(E)=22.128 E(BOND)=1215.126 E(ANGL)=885.908 | | E(DIHE)=2284.043 E(IMPR)=201.462 E(VDW )=1099.327 E(ELEC)=-19964.159 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=43.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.030 E(kin)=12.871 temperature=0.906 | | Etotal =31.573 grad(E)=0.123 E(BOND)=37.442 E(ANGL)=15.282 | | E(DIHE)=3.966 E(IMPR)=4.983 E(VDW )=22.106 E(ELEC)=37.327 | | E(HARM)=0.000 E(CDIH)=1.295 E(NCS )=0.000 E(NOE )=5.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11271.752 E(kin)=2858.642 temperature=201.222 | | Etotal =-14130.394 grad(E)=22.337 E(BOND)=1226.196 E(ANGL)=881.005 | | E(DIHE)=2300.395 E(IMPR)=202.806 E(VDW )=1082.145 E(ELEC)=-19869.729 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=42.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.272 E(kin)=26.473 temperature=1.863 | | Etotal =103.872 grad(E)=0.265 E(BOND)=39.102 E(ANGL)=24.146 | | E(DIHE)=13.077 E(IMPR)=7.864 E(VDW )=25.561 E(ELEC)=101.121 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=4.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.00153 0.03246 -0.01425 ang. mom. [amu A/ps] : -12144.14419 69396.15891 -34190.87906 kin. ener. [Kcal/mol] : 0.35848 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-11789.581 E(kin)=2450.298 temperature=172.478 | | Etotal =-14239.879 grad(E)=22.001 E(BOND)=1181.441 E(ANGL)=923.741 | | E(DIHE)=2278.230 E(IMPR)=197.347 E(VDW )=1123.264 E(ELEC)=-19996.565 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=49.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12145.367 E(kin)=2482.639 temperature=174.755 | | Etotal =-14628.006 grad(E)=21.373 E(BOND)=1163.550 E(ANGL)=817.218 | | E(DIHE)=2273.386 E(IMPR)=196.863 E(VDW )=1190.960 E(ELEC)=-20311.825 | | E(HARM)=0.000 E(CDIH)=3.832 E(NCS )=0.000 E(NOE )=38.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11985.164 E(kin)=2530.522 temperature=178.125 | | Etotal =-14515.686 grad(E)=21.350 E(BOND)=1162.813 E(ANGL)=843.809 | | E(DIHE)=2277.099 E(IMPR)=194.901 E(VDW )=1115.687 E(ELEC)=-20158.888 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=44.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.398 E(kin)=25.254 temperature=1.778 | | Etotal =113.068 grad(E)=0.313 E(BOND)=20.802 E(ANGL)=24.714 | | E(DIHE)=3.236 E(IMPR)=7.881 E(VDW )=41.056 E(ELEC)=107.412 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=3.483 | | 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 628019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629260 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12165.987 E(kin)=2475.651 temperature=174.263 | | Etotal =-14641.638 grad(E)=21.154 E(BOND)=1169.760 E(ANGL)=809.154 | | E(DIHE)=2293.055 E(IMPR)=162.702 E(VDW )=1233.387 E(ELEC)=-20347.376 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=34.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12178.933 E(kin)=2488.428 temperature=175.162 | | Etotal =-14667.361 grad(E)=20.936 E(BOND)=1148.488 E(ANGL)=789.702 | | E(DIHE)=2289.767 E(IMPR)=181.809 E(VDW )=1197.728 E(ELEC)=-20318.973 | | E(HARM)=0.000 E(CDIH)=4.154 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 50 steps ----------------------- | E(kin)+E(total)=10.962 E(kin)=19.084 temperature=1.343 | | Etotal =19.448 grad(E)=0.259 E(BOND)=20.754 E(ANGL)=17.439 | | E(DIHE)=6.423 E(IMPR)=7.291 E(VDW )=19.422 E(ELEC)=23.262 | | E(HARM)=0.000 E(CDIH)=1.012 E(NCS )=0.000 E(NOE )=4.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12082.048 E(kin)=2509.475 temperature=176.644 | | Etotal =-14591.524 grad(E)=21.143 E(BOND)=1155.651 E(ANGL)=816.756 | | E(DIHE)=2283.433 E(IMPR)=188.355 E(VDW )=1156.708 E(ELEC)=-20238.931 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=42.166 | | 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 100 steps ----------------------- | E(kin)+E(total)=129.208 E(kin)=30.724 temperature=2.163 | | Etotal =111.052 grad(E)=0.354 E(BOND)=21.978 E(ANGL)=34.487 | | E(DIHE)=8.123 E(IMPR)=10.024 E(VDW )=52.097 E(ELEC)=111.562 | | E(HARM)=0.000 E(CDIH)=1.462 E(NCS )=0.000 E(NOE )=4.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12220.680 E(kin)=2514.221 temperature=176.978 | | Etotal =-14734.901 grad(E)=20.574 E(BOND)=1113.212 E(ANGL)=782.656 | | E(DIHE)=2296.831 E(IMPR)=181.342 E(VDW )=1252.454 E(ELEC)=-20410.133 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=43.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12195.530 E(kin)=2493.155 temperature=175.495 | | Etotal =-14688.686 grad(E)=20.912 E(BOND)=1147.715 E(ANGL)=780.698 | | E(DIHE)=2298.216 E(IMPR)=180.314 E(VDW )=1218.649 E(ELEC)=-20360.720 | | E(HARM)=0.000 E(CDIH)=4.188 E(NCS )=0.000 E(NOE )=42.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.994 E(kin)=16.725 temperature=1.177 | | Etotal =23.446 grad(E)=0.246 E(BOND)=16.122 E(ANGL)=14.724 | | E(DIHE)=4.762 E(IMPR)=4.271 E(VDW )=22.356 E(ELEC)=21.973 | | E(HARM)=0.000 E(CDIH)=1.946 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12119.876 E(kin)=2504.035 temperature=176.261 | | Etotal =-14623.911 grad(E)=21.066 E(BOND)=1153.006 E(ANGL)=804.736 | | E(DIHE)=2288.361 E(IMPR)=185.674 E(VDW )=1177.355 E(ELEC)=-20279.527 | | E(HARM)=0.000 E(CDIH)=4.288 E(NCS )=0.000 E(NOE )=42.195 | | 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)=118.692 E(kin)=27.959 temperature=1.968 | | Etotal =102.483 grad(E)=0.340 E(BOND)=20.558 E(ANGL)=33.972 | | E(DIHE)=10.005 E(IMPR)=9.351 E(VDW )=53.185 E(ELEC)=108.418 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=4.477 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12238.785 E(kin)=2513.294 temperature=176.912 | | Etotal =-14752.079 grad(E)=20.604 E(BOND)=1121.120 E(ANGL)=789.823 | | E(DIHE)=2286.103 E(IMPR)=182.710 E(VDW )=1262.401 E(ELEC)=-20439.132 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=42.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12235.104 E(kin)=2488.298 temperature=175.153 | | Etotal =-14723.402 grad(E)=20.830 E(BOND)=1142.513 E(ANGL)=788.527 | | E(DIHE)=2282.338 E(IMPR)=183.363 E(VDW )=1270.618 E(ELEC)=-20435.750 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=41.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.884 E(kin)=17.399 temperature=1.225 | | Etotal =18.594 grad(E)=0.261 E(BOND)=16.648 E(ANGL)=13.137 | | E(DIHE)=5.073 E(IMPR)=6.208 E(VDW )=13.618 E(ELEC)=20.177 | | E(HARM)=0.000 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12148.683 E(kin)=2500.101 temperature=175.984 | | Etotal =-14648.784 grad(E)=21.007 E(BOND)=1150.383 E(ANGL)=800.684 | | E(DIHE)=2286.855 E(IMPR)=185.097 E(VDW )=1200.671 E(ELEC)=-20318.583 | | E(HARM)=0.000 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=41.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.312 E(kin)=26.616 temperature=1.874 | | Etotal =99.094 grad(E)=0.338 E(BOND)=20.172 E(ANGL)=30.951 | | E(DIHE)=9.398 E(IMPR)=8.730 E(VDW )=61.634 E(ELEC)=116.162 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=4.578 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.00863 0.01138 0.00775 ang. mom. [amu A/ps] : -55050.74406-173937.29037 38927.07556 kin. ener. [Kcal/mol] : 0.07521 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-12582.524 E(kin)=2138.681 temperature=150.543 | | Etotal =-14721.205 grad(E)=20.752 E(BOND)=1113.193 E(ANGL)=819.870 | | E(DIHE)=2286.103 E(IMPR)=191.464 E(VDW )=1262.401 E(ELEC)=-20439.132 | | E(HARM)=0.000 E(CDIH)=2.140 E(NCS )=0.000 E(NOE )=42.756 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12975.289 E(kin)=2161.572 temperature=152.154 | | Etotal =-15136.861 grad(E)=19.147 E(BOND)=1059.789 E(ANGL)=692.235 | | E(DIHE)=2281.707 E(IMPR)=174.185 E(VDW )=1297.325 E(ELEC)=-20685.392 | | E(HARM)=0.000 E(CDIH)=2.511 E(NCS )=0.000 E(NOE )=40.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12816.276 E(kin)=2178.903 temperature=153.374 | | Etotal =-14995.179 grad(E)=19.783 E(BOND)=1086.127 E(ANGL)=743.536 | | E(DIHE)=2282.003 E(IMPR)=175.156 E(VDW )=1283.885 E(ELEC)=-20608.015 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=38.999 | | 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 50 steps ----------------------- | E(kin)+E(total)=123.178 E(kin)=24.828 temperature=1.748 | | Etotal =108.718 grad(E)=0.337 E(BOND)=22.295 E(ANGL)=31.985 | | E(DIHE)=3.082 E(IMPR)=7.872 E(VDW )=31.988 E(ELEC)=86.829 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=3.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13024.802 E(kin)=2129.811 temperature=149.919 | | Etotal =-15154.613 grad(E)=19.237 E(BOND)=1074.253 E(ANGL)=730.376 | | E(DIHE)=2286.215 E(IMPR)=166.954 E(VDW )=1316.731 E(ELEC)=-20769.324 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=37.172 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13009.592 E(kin)=2136.155 temperature=150.365 | | Etotal =-15145.747 grad(E)=19.370 E(BOND)=1068.273 E(ANGL)=709.729 | | E(DIHE)=2288.692 E(IMPR)=166.026 E(VDW )=1324.489 E(ELEC)=-20746.933 | | E(HARM)=0.000 E(CDIH)=4.045 E(NCS )=0.000 E(NOE )=39.932 | | 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)=18.114 E(kin)=13.558 temperature=0.954 | | Etotal =19.677 grad(E)=0.165 E(BOND)=17.778 E(ANGL)=16.107 | | E(DIHE)=4.256 E(IMPR)=5.645 E(VDW )=17.510 E(ELEC)=41.646 | | E(HARM)=0.000 E(CDIH)=1.299 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12912.934 E(kin)=2157.529 temperature=151.870 | | Etotal =-15070.463 grad(E)=19.577 E(BOND)=1077.200 E(ANGL)=726.633 | | E(DIHE)=2285.348 E(IMPR)=170.591 E(VDW )=1304.187 E(ELEC)=-20677.474 | | E(HARM)=0.000 E(CDIH)=3.588 E(NCS )=0.000 E(NOE )=39.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.741 E(kin)=29.274 temperature=2.061 | | Etotal =108.495 grad(E)=0.337 E(BOND)=22.051 E(ANGL)=30.446 | | E(DIHE)=4.999 E(IMPR)=8.232 E(VDW )=32.819 E(ELEC)=97.270 | | E(HARM)=0.000 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=3.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13099.314 E(kin)=2140.738 temperature=150.688 | | Etotal =-15240.052 grad(E)=19.236 E(BOND)=1053.371 E(ANGL)=724.020 | | E(DIHE)=2265.427 E(IMPR)=162.580 E(VDW )=1286.948 E(ELEC)=-20780.137 | | E(HARM)=0.000 E(CDIH)=5.580 E(NCS )=0.000 E(NOE )=42.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13050.865 E(kin)=2140.860 temperature=150.697 | | Etotal =-15191.725 grad(E)=19.286 E(BOND)=1064.400 E(ANGL)=709.878 | | E(DIHE)=2278.902 E(IMPR)=164.909 E(VDW )=1328.343 E(ELEC)=-20783.796 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=41.849 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.923 E(kin)=13.943 temperature=0.981 | | Etotal =34.468 grad(E)=0.191 E(BOND)=17.620 E(ANGL)=16.898 | | E(DIHE)=7.376 E(IMPR)=6.503 E(VDW )=27.330 E(ELEC)=29.999 | | E(HARM)=0.000 E(CDIH)=1.483 E(NCS )=0.000 E(NOE )=4.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12958.911 E(kin)=2151.973 temperature=151.479 | | Etotal =-15110.884 grad(E)=19.480 E(BOND)=1072.933 E(ANGL)=721.048 | | E(DIHE)=2283.199 E(IMPR)=168.697 E(VDW )=1312.239 E(ELEC)=-20712.915 | | E(HARM)=0.000 E(CDIH)=3.655 E(NCS )=0.000 E(NOE )=40.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.104 E(kin)=26.417 temperature=1.860 | | Etotal =107.290 grad(E)=0.326 E(BOND)=21.542 E(ANGL)=27.849 | | E(DIHE)=6.635 E(IMPR)=8.151 E(VDW )=33.116 E(ELEC)=95.497 | | E(HARM)=0.000 E(CDIH)=1.368 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 635649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13077.166 E(kin)=2114.798 temperature=148.862 | | Etotal =-15191.964 grad(E)=19.506 E(BOND)=1078.829 E(ANGL)=720.518 | | E(DIHE)=2276.581 E(IMPR)=164.051 E(VDW )=1195.739 E(ELEC)=-20672.537 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=42.062 | | 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)=-13086.145 E(kin)=2127.844 temperature=149.780 | | Etotal =-15213.989 grad(E)=19.224 E(BOND)=1055.923 E(ANGL)=713.237 | | E(DIHE)=2270.026 E(IMPR)=172.641 E(VDW )=1242.634 E(ELEC)=-20711.955 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=39.601 | | 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)=8.523 E(kin)=14.681 temperature=1.033 | | Etotal =15.962 grad(E)=0.191 E(BOND)=18.946 E(ANGL)=11.734 | | E(DIHE)=3.617 E(IMPR)=6.190 E(VDW )=36.724 E(ELEC)=43.655 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=3.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12990.719 E(kin)=2145.941 temperature=151.054 | | Etotal =-15136.660 grad(E)=19.416 E(BOND)=1068.681 E(ANGL)=719.095 | | E(DIHE)=2279.906 E(IMPR)=169.683 E(VDW )=1294.838 E(ELEC)=-20712.675 | | E(HARM)=0.000 E(CDIH)=3.717 E(NCS )=0.000 E(NOE )=40.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=122.393 E(kin)=26.200 temperature=1.844 | | Etotal =103.394 grad(E)=0.318 E(BOND)=22.182 E(ANGL)=25.051 | | E(DIHE)=8.296 E(IMPR)=7.895 E(VDW )=45.476 E(ELEC)=85.536 | | E(HARM)=0.000 E(CDIH)=1.340 E(NCS )=0.000 E(NOE )=3.620 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.01099 -0.00154 0.01170 ang. mom. [amu A/ps] : -40487.79290 91268.26215 14100.95348 kin. ener. [Kcal/mol] : 0.07401 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-13352.918 E(kin)=1806.215 temperature=127.141 | | Etotal =-15159.133 grad(E)=19.690 E(BOND)=1078.829 E(ANGL)=748.238 | | E(DIHE)=2276.581 E(IMPR)=169.162 E(VDW )=1195.739 E(ELEC)=-20672.537 | | E(HARM)=0.000 E(CDIH)=2.795 E(NCS )=0.000 E(NOE )=42.062 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637793 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13783.127 E(kin)=1784.378 temperature=125.604 | | Etotal =-15567.506 grad(E)=17.802 E(BOND)=994.532 E(ANGL)=632.955 | | E(DIHE)=2271.448 E(IMPR)=165.182 E(VDW )=1344.282 E(ELEC)=-21022.343 | | E(HARM)=0.000 E(CDIH)=2.946 E(NCS )=0.000 E(NOE )=43.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13629.418 E(kin)=1827.331 temperature=128.627 | | Etotal =-15456.748 grad(E)=18.198 E(BOND)=1002.373 E(ANGL)=657.697 | | E(DIHE)=2273.142 E(IMPR)=169.611 E(VDW )=1243.639 E(ELEC)=-20847.125 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=40.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.035 E(kin)=32.379 temperature=2.279 | | Etotal =103.849 grad(E)=0.405 E(BOND)=25.390 E(ANGL)=26.443 | | E(DIHE)=2.967 E(IMPR)=6.577 E(VDW )=46.359 E(ELEC)=111.895 | | E(HARM)=0.000 E(CDIH)=1.077 E(NCS )=0.000 E(NOE )=2.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639425 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13866.841 E(kin)=1780.476 temperature=125.329 | | Etotal =-15647.318 grad(E)=17.702 E(BOND)=976.663 E(ANGL)=636.593 | | E(DIHE)=2279.944 E(IMPR)=148.294 E(VDW )=1404.179 E(ELEC)=-21137.676 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=41.010 | | 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)=-13825.043 E(kin)=1785.964 temperature=125.715 | | Etotal =-15611.007 grad(E)=17.741 E(BOND)=986.926 E(ANGL)=629.745 | | E(DIHE)=2271.368 E(IMPR)=155.941 E(VDW )=1410.389 E(ELEC)=-21111.061 | | E(HARM)=0.000 E(CDIH)=3.980 E(NCS )=0.000 E(NOE )=41.705 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.962 E(kin)=12.502 temperature=0.880 | | Etotal =27.787 grad(E)=0.172 E(BOND)=20.419 E(ANGL)=8.718 | | E(DIHE)=4.781 E(IMPR)=5.683 E(VDW )=29.177 E(ELEC)=49.455 | | E(HARM)=0.000 E(CDIH)=0.872 E(NCS )=0.000 E(NOE )=1.724 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13727.230 E(kin)=1806.648 temperature=127.171 | | Etotal =-15533.878 grad(E)=17.970 E(BOND)=994.650 E(ANGL)=643.721 | | E(DIHE)=2272.255 E(IMPR)=162.776 E(VDW )=1327.014 E(ELEC)=-20979.093 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=41.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.444 E(kin)=32.096 temperature=2.259 | | Etotal =108.293 grad(E)=0.386 E(BOND)=24.299 E(ANGL)=24.144 | | E(DIHE)=4.077 E(IMPR)=9.192 E(VDW )=91.933 E(ELEC)=157.793 | | E(HARM)=0.000 E(CDIH)=1.003 E(NCS )=0.000 E(NOE )=2.401 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13861.002 E(kin)=1779.554 temperature=125.264 | | Etotal =-15640.557 grad(E)=17.735 E(BOND)=961.954 E(ANGL)=644.372 | | E(DIHE)=2278.936 E(IMPR)=159.047 E(VDW )=1383.577 E(ELEC)=-21109.007 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=35.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13864.950 E(kin)=1775.213 temperature=124.958 | | Etotal =-15640.163 grad(E)=17.651 E(BOND)=981.503 E(ANGL)=630.951 | | E(DIHE)=2274.344 E(IMPR)=154.780 E(VDW )=1387.520 E(ELEC)=-21113.194 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=39.691 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.219 E(kin)=10.653 temperature=0.750 | | Etotal =10.874 grad(E)=0.143 E(BOND)=16.388 E(ANGL)=8.423 | | E(DIHE)=3.558 E(IMPR)=6.098 E(VDW )=11.164 E(ELEC)=15.798 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=4.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13773.137 E(kin)=1796.169 temperature=126.434 | | Etotal =-15569.306 grad(E)=17.864 E(BOND)=990.267 E(ANGL)=639.464 | | E(DIHE)=2272.951 E(IMPR)=160.111 E(VDW )=1347.183 E(ELEC)=-21023.793 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=40.585 | | 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 150 steps ----------------------- | E(kin)+E(total)=127.558 E(kin)=30.727 temperature=2.163 | | Etotal =101.823 grad(E)=0.359 E(BOND)=22.837 E(ANGL)=21.178 | | E(DIHE)=4.033 E(IMPR)=9.107 E(VDW )=80.558 E(ELEC)=143.800 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=3.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13873.677 E(kin)=1783.478 temperature=125.540 | | Etotal =-15657.155 grad(E)=17.473 E(BOND)=955.120 E(ANGL)=622.887 | | E(DIHE)=2275.738 E(IMPR)=170.838 E(VDW )=1335.614 E(ELEC)=-21060.478 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=39.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13868.809 E(kin)=1777.008 temperature=125.085 | | Etotal =-15645.817 grad(E)=17.652 E(BOND)=982.612 E(ANGL)=638.485 | | E(DIHE)=2277.047 E(IMPR)=160.493 E(VDW )=1363.049 E(ELEC)=-21109.533 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=38.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.936 E(kin)=15.600 temperature=1.098 | | Etotal =17.410 grad(E)=0.105 E(BOND)=16.543 E(ANGL)=11.556 | | E(DIHE)=4.105 E(IMPR)=5.018 E(VDW )=16.071 E(ELEC)=19.157 | | E(HARM)=0.000 E(CDIH)=1.434 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13797.055 E(kin)=1791.379 temperature=126.096 | | Etotal =-15588.434 grad(E)=17.811 E(BOND)=988.353 E(ANGL)=639.220 | | E(DIHE)=2273.975 E(IMPR)=160.206 E(VDW )=1351.149 E(ELEC)=-21045.228 | | E(HARM)=0.000 E(CDIH)=3.851 E(NCS )=0.000 E(NOE )=40.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.107 E(kin)=28.945 temperature=2.037 | | Etotal =94.601 grad(E)=0.328 E(BOND)=21.693 E(ANGL)=19.234 | | E(DIHE)=4.423 E(IMPR)=8.278 E(VDW )=70.561 E(ELEC)=130.304 | | E(HARM)=0.000 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=3.124 | | 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] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.00802 0.01266 -0.01960 ang. mom. [amu A/ps] : -15901.53429 76303.55398 86177.73389 kin. ener. [Kcal/mol] : 0.17336 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-14206.626 E(kin)=1428.863 temperature=100.579 | | Etotal =-15635.489 grad(E)=17.578 E(BOND)=955.120 E(ANGL)=644.553 | | E(DIHE)=2275.738 E(IMPR)=170.838 E(VDW )=1335.614 E(ELEC)=-21060.478 | | E(HARM)=0.000 E(CDIH)=3.551 E(NCS )=0.000 E(NOE )=39.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14584.013 E(kin)=1434.989 temperature=101.010 | | Etotal =-16019.001 grad(E)=15.857 E(BOND)=897.926 E(ANGL)=546.188 | | E(DIHE)=2285.462 E(IMPR)=133.958 E(VDW )=1435.020 E(ELEC)=-21358.204 | | E(HARM)=0.000 E(CDIH)=2.491 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)=-14446.413 E(kin)=1466.563 temperature=103.232 | | Etotal =-15912.976 grad(E)=16.208 E(BOND)=912.224 E(ANGL)=568.169 | | E(DIHE)=2278.270 E(IMPR)=147.940 E(VDW )=1360.129 E(ELEC)=-21221.367 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=38.206 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.397 E(kin)=27.631 temperature=1.945 | | Etotal =94.124 grad(E)=0.394 E(BOND)=16.685 E(ANGL)=23.484 | | E(DIHE)=4.809 E(IMPR)=8.158 E(VDW )=32.338 E(ELEC)=85.478 | | E(HARM)=0.000 E(CDIH)=1.196 E(NCS )=0.000 E(NOE )=1.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14645.016 E(kin)=1417.359 temperature=99.769 | | Etotal =-16062.375 grad(E)=15.744 E(BOND)=912.887 E(ANGL)=534.007 | | E(DIHE)=2272.507 E(IMPR)=143.102 E(VDW )=1477.745 E(ELEC)=-21442.024 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=35.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14619.645 E(kin)=1427.783 temperature=100.503 | | Etotal =-16047.428 grad(E)=15.748 E(BOND)=899.664 E(ANGL)=538.900 | | E(DIHE)=2278.684 E(IMPR)=138.258 E(VDW )=1469.488 E(ELEC)=-21413.847 | | E(HARM)=0.000 E(CDIH)=3.390 E(NCS )=0.000 E(NOE )=38.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.965 E(kin)=14.040 temperature=0.988 | | Etotal =20.146 grad(E)=0.180 E(BOND)=9.604 E(ANGL)=8.820 | | E(DIHE)=3.675 E(IMPR)=4.749 E(VDW )=19.381 E(ELEC)=32.484 | | E(HARM)=0.000 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=3.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14533.029 E(kin)=1447.173 temperature=101.867 | | Etotal =-15980.202 grad(E)=15.978 E(BOND)=905.944 E(ANGL)=553.534 | | E(DIHE)=2278.477 E(IMPR)=143.099 E(VDW )=1414.809 E(ELEC)=-21317.607 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=38.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.120 E(kin)=29.262 temperature=2.060 | | Etotal =95.666 grad(E)=0.383 E(BOND)=14.992 E(ANGL)=22.996 | | E(DIHE)=4.285 E(IMPR)=8.245 E(VDW )=60.832 E(ELEC)=115.944 | | E(HARM)=0.000 E(CDIH)=1.015 E(NCS )=0.000 E(NOE )=2.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14654.391 E(kin)=1417.841 temperature=99.803 | | Etotal =-16072.233 grad(E)=15.585 E(BOND)=900.664 E(ANGL)=542.675 | | E(DIHE)=2270.035 E(IMPR)=130.032 E(VDW )=1417.347 E(ELEC)=-21378.657 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=43.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14653.250 E(kin)=1421.402 temperature=100.053 | | Etotal =-16074.652 grad(E)=15.669 E(BOND)=897.731 E(ANGL)=541.984 | | E(DIHE)=2266.353 E(IMPR)=136.999 E(VDW )=1444.373 E(ELEC)=-21406.280 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=40.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.144 E(kin)=9.651 temperature=0.679 | | Etotal =10.560 grad(E)=0.112 E(BOND)=11.577 E(ANGL)=8.303 | | E(DIHE)=2.724 E(IMPR)=4.582 E(VDW )=24.179 E(ELEC)=31.128 | | E(HARM)=0.000 E(CDIH)=0.759 E(NCS )=0.000 E(NOE )=3.134 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14573.103 E(kin)=1438.583 temperature=101.263 | | Etotal =-16011.685 grad(E)=15.875 E(BOND)=903.206 E(ANGL)=549.684 | | E(DIHE)=2274.436 E(IMPR)=141.066 E(VDW )=1424.663 E(ELEC)=-21347.164 | | E(HARM)=0.000 E(CDIH)=3.530 E(NCS )=0.000 E(NOE )=38.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.624 E(kin)=27.376 temperature=1.927 | | Etotal =90.116 grad(E)=0.351 E(BOND)=14.474 E(ANGL)=20.129 | | E(DIHE)=6.883 E(IMPR)=7.784 E(VDW )=53.443 E(ELEC)=105.035 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=2.959 | | 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 645650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646236 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14623.405 E(kin)=1410.833 temperature=99.309 | | Etotal =-16034.238 grad(E)=15.804 E(BOND)=917.509 E(ANGL)=559.638 | | E(DIHE)=2273.407 E(IMPR)=139.830 E(VDW )=1445.333 E(ELEC)=-21411.278 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14639.992 E(kin)=1417.133 temperature=99.753 | | Etotal =-16057.125 grad(E)=15.699 E(BOND)=897.118 E(ANGL)=546.515 | | E(DIHE)=2271.104 E(IMPR)=140.587 E(VDW )=1425.113 E(ELEC)=-21380.042 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=39.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.116 E(kin)=9.581 temperature=0.674 | | Etotal =12.903 grad(E)=0.143 E(BOND)=10.497 E(ANGL)=11.185 | | E(DIHE)=4.043 E(IMPR)=6.182 E(VDW )=18.231 E(ELEC)=18.970 | | E(HARM)=0.000 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=1.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14589.825 E(kin)=1433.220 temperature=100.885 | | Etotal =-16023.045 grad(E)=15.831 E(BOND)=901.684 E(ANGL)=548.892 | | E(DIHE)=2273.603 E(IMPR)=140.946 E(VDW )=1424.776 E(ELEC)=-21355.384 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=39.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.826 E(kin)=25.910 temperature=1.824 | | Etotal =80.743 grad(E)=0.322 E(BOND)=13.843 E(ANGL)=18.359 | | E(DIHE)=6.458 E(IMPR)=7.419 E(VDW )=47.172 E(ELEC)=92.557 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=2.767 | | 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] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : 0.00145 -0.02270 0.01149 ang. mom. [amu A/ps] : -61627.83783 -30270.75196 -49463.85777 kin. ener. [Kcal/mol] : 0.18488 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-14983.975 E(kin)=1050.262 temperature=73.929 | | Etotal =-16034.238 grad(E)=15.804 E(BOND)=917.509 E(ANGL)=559.638 | | E(DIHE)=2273.407 E(IMPR)=139.830 E(VDW )=1445.333 E(ELEC)=-21411.278 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15359.495 E(kin)=1094.108 temperature=77.015 | | Etotal =-16453.602 grad(E)=13.558 E(BOND)=804.521 E(ANGL)=469.349 | | E(DIHE)=2264.704 E(IMPR)=120.395 E(VDW )=1463.200 E(ELEC)=-21622.475 | | E(HARM)=0.000 E(CDIH)=3.508 E(NCS )=0.000 E(NOE )=43.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15222.813 E(kin)=1111.760 temperature=78.258 | | Etotal =-16334.573 grad(E)=14.146 E(BOND)=826.626 E(ANGL)=486.964 | | E(DIHE)=2268.123 E(IMPR)=129.107 E(VDW )=1432.431 E(ELEC)=-21519.345 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=38.607 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.338 E(kin)=29.450 temperature=2.073 | | Etotal =98.674 grad(E)=0.444 E(BOND)=22.091 E(ANGL)=21.462 | | E(DIHE)=3.025 E(IMPR)=4.964 E(VDW )=11.355 E(ELEC)=64.564 | | E(HARM)=0.000 E(CDIH)=0.705 E(NCS )=0.000 E(NOE )=2.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15407.599 E(kin)=1073.248 temperature=75.547 | | Etotal =-16480.847 grad(E)=13.522 E(BOND)=834.073 E(ANGL)=448.614 | | E(DIHE)=2267.399 E(IMPR)=125.490 E(VDW )=1490.757 E(ELEC)=-21688.342 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=38.413 | | 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)=-15395.426 E(kin)=1070.856 temperature=75.378 | | Etotal =-16466.282 grad(E)=13.632 E(BOND)=813.346 E(ANGL)=473.897 | | E(DIHE)=2262.604 E(IMPR)=123.280 E(VDW )=1484.479 E(ELEC)=-21667.093 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=40.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.364 E(kin)=12.366 temperature=0.870 | | Etotal =14.380 grad(E)=0.177 E(BOND)=14.314 E(ANGL)=10.513 | | E(DIHE)=1.837 E(IMPR)=3.636 E(VDW )=7.124 E(ELEC)=22.101 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=2.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15309.120 E(kin)=1091.308 temperature=76.818 | | Etotal =-16400.427 grad(E)=13.889 E(BOND)=819.986 E(ANGL)=480.430 | | E(DIHE)=2265.364 E(IMPR)=126.193 E(VDW )=1458.455 E(ELEC)=-21593.219 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=39.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.582 E(kin)=30.469 temperature=2.145 | | Etotal =96.481 grad(E)=0.425 E(BOND)=19.762 E(ANGL)=18.118 | | E(DIHE)=3.725 E(IMPR)=5.236 E(VDW )=27.696 E(ELEC)=88.237 | | E(HARM)=0.000 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=2.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15398.499 E(kin)=1074.965 temperature=75.667 | | Etotal =-16473.464 grad(E)=13.443 E(BOND)=810.479 E(ANGL)=461.441 | | E(DIHE)=2275.439 E(IMPR)=118.912 E(VDW )=1477.063 E(ELEC)=-21662.801 | | E(HARM)=0.000 E(CDIH)=5.780 E(NCS )=0.000 E(NOE )=40.225 | | 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)=-15416.566 E(kin)=1064.398 temperature=74.924 | | Etotal =-16480.964 grad(E)=13.578 E(BOND)=808.621 E(ANGL)=462.520 | | E(DIHE)=2270.607 E(IMPR)=121.691 E(VDW )=1505.197 E(ELEC)=-21690.753 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=38.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.180 E(kin)=11.332 temperature=0.798 | | Etotal =14.311 grad(E)=0.153 E(BOND)=15.403 E(ANGL)=6.787 | | E(DIHE)=4.203 E(IMPR)=3.315 E(VDW )=15.584 E(ELEC)=25.526 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15344.935 E(kin)=1082.338 temperature=76.186 | | Etotal =-16427.273 grad(E)=13.785 E(BOND)=816.198 E(ANGL)=474.460 | | E(DIHE)=2267.111 E(IMPR)=124.692 E(VDW )=1474.036 E(ELEC)=-21625.730 | | E(HARM)=0.000 E(CDIH)=2.914 E(NCS )=0.000 E(NOE )=39.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.820 E(kin)=28.682 temperature=2.019 | | Etotal =87.837 grad(E)=0.387 E(BOND)=19.187 E(ANGL)=17.478 | | E(DIHE)=4.610 E(IMPR)=5.143 E(VDW )=32.831 E(ELEC)=86.728 | | E(HARM)=0.000 E(CDIH)=0.639 E(NCS )=0.000 E(NOE )=2.812 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649076 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15385.117 E(kin)=1063.435 temperature=74.856 | | Etotal =-16448.553 grad(E)=13.571 E(BOND)=829.291 E(ANGL)=471.460 | | E(DIHE)=2272.027 E(IMPR)=124.172 E(VDW )=1459.392 E(ELEC)=-21649.091 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=40.573 | | 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)=-15394.718 E(kin)=1063.640 temperature=74.870 | | Etotal =-16458.358 grad(E)=13.636 E(BOND)=811.246 E(ANGL)=463.689 | | E(DIHE)=2278.658 E(IMPR)=123.169 E(VDW )=1461.584 E(ELEC)=-21637.839 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=38.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.080 E(kin)=7.606 temperature=0.535 | | Etotal =10.698 grad(E)=0.138 E(BOND)=17.386 E(ANGL)=8.950 | | E(DIHE)=3.999 E(IMPR)=2.379 E(VDW )=6.303 E(ELEC)=15.641 | | E(HARM)=0.000 E(CDIH)=0.917 E(NCS )=0.000 E(NOE )=1.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15357.381 E(kin)=1077.663 temperature=75.857 | | Etotal =-16435.044 grad(E)=13.748 E(BOND)=814.960 E(ANGL)=471.767 | | E(DIHE)=2269.998 E(IMPR)=124.311 E(VDW )=1470.923 E(ELEC)=-21628.757 | | E(HARM)=0.000 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=38.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.428 E(kin)=26.401 temperature=1.858 | | Etotal =77.436 grad(E)=0.348 E(BOND)=18.875 E(ANGL)=16.459 | | E(DIHE)=6.703 E(IMPR)=4.657 E(VDW )=29.110 E(ELEC)=75.696 | | E(HARM)=0.000 E(CDIH)=0.728 E(NCS )=0.000 E(NOE )=2.537 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.00844 0.00077 -0.00011 ang. mom. [amu A/ps] : -41105.93691 -2571.28764 4593.12894 kin. ener. [Kcal/mol] : 0.02046 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-15744.102 E(kin)=704.451 temperature=49.587 | | Etotal =-16448.553 grad(E)=13.571 E(BOND)=829.291 E(ANGL)=471.460 | | E(DIHE)=2272.027 E(IMPR)=124.172 E(VDW )=1459.392 E(ELEC)=-21649.091 | | E(HARM)=0.000 E(CDIH)=3.624 E(NCS )=0.000 E(NOE )=40.573 | | 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 649038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16119.857 E(kin)=725.549 temperature=51.072 | | Etotal =-16845.406 grad(E)=11.156 E(BOND)=736.224 E(ANGL)=394.522 | | E(DIHE)=2264.512 E(IMPR)=103.648 E(VDW )=1482.354 E(ELEC)=-21870.262 | | E(HARM)=0.000 E(CDIH)=3.393 E(NCS )=0.000 E(NOE )=40.204 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15976.891 E(kin)=756.247 temperature=53.233 | | Etotal =-16733.137 grad(E)=11.782 E(BOND)=742.782 E(ANGL)=408.709 | | E(DIHE)=2267.647 E(IMPR)=109.386 E(VDW )=1452.111 E(ELEC)=-21756.300 | | E(HARM)=0.000 E(CDIH)=3.100 E(NCS )=0.000 E(NOE )=39.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.895 E(kin)=25.150 temperature=1.770 | | Etotal =98.720 grad(E)=0.497 E(BOND)=22.258 E(ANGL)=19.685 | | E(DIHE)=2.679 E(IMPR)=3.980 E(VDW )=18.617 E(ELEC)=77.058 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=1.783 | | 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 649288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16175.430 E(kin)=709.257 temperature=49.925 | | Etotal =-16884.687 grad(E)=11.021 E(BOND)=750.166 E(ANGL)=383.863 | | E(DIHE)=2257.243 E(IMPR)=100.357 E(VDW )=1532.909 E(ELEC)=-21946.776 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=35.720 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16153.182 E(kin)=716.642 temperature=50.445 | | Etotal =-16869.824 grad(E)=11.132 E(BOND)=725.986 E(ANGL)=384.430 | | E(DIHE)=2262.807 E(IMPR)=104.068 E(VDW )=1536.615 E(ELEC)=-21924.169 | | E(HARM)=0.000 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=38.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.796 E(kin)=9.918 temperature=0.698 | | Etotal =17.323 grad(E)=0.179 E(BOND)=15.806 E(ANGL)=6.671 | | E(DIHE)=2.723 E(IMPR)=3.416 E(VDW )=20.565 E(ELEC)=31.371 | | E(HARM)=0.000 E(CDIH)=0.478 E(NCS )=0.000 E(NOE )=2.264 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16065.036 E(kin)=736.445 temperature=51.839 | | Etotal =-16801.481 grad(E)=11.457 E(BOND)=734.384 E(ANGL)=396.570 | | E(DIHE)=2265.227 E(IMPR)=106.727 E(VDW )=1494.363 E(ELEC)=-21840.235 | | E(HARM)=0.000 E(CDIH)=2.729 E(NCS )=0.000 E(NOE )=38.754 | | 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 100 steps ----------------------- | E(kin)+E(total)=121.420 E(kin)=27.524 temperature=1.937 | | Etotal =98.456 grad(E)=0.495 E(BOND)=21.051 E(ANGL)=19.062 | | E(DIHE)=3.626 E(IMPR)=4.563 E(VDW )=46.583 E(ELEC)=102.499 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=2.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16163.081 E(kin)=728.321 temperature=51.267 | | Etotal =-16891.402 grad(E)=10.948 E(BOND)=729.115 E(ANGL)=387.152 | | E(DIHE)=2264.916 E(IMPR)=102.498 E(VDW )=1514.595 E(ELEC)=-21932.076 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=39.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16169.284 E(kin)=709.383 temperature=49.934 | | Etotal =-16878.668 grad(E)=11.058 E(BOND)=726.246 E(ANGL)=388.607 | | E(DIHE)=2261.800 E(IMPR)=104.128 E(VDW )=1539.153 E(ELEC)=-21939.234 | | E(HARM)=0.000 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=38.070 | | 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 50 steps ----------------------- | E(kin)+E(total)=6.140 E(kin)=8.977 temperature=0.632 | | Etotal =10.198 grad(E)=0.124 E(BOND)=12.676 E(ANGL)=3.706 | | E(DIHE)=1.727 E(IMPR)=2.330 E(VDW )=11.715 E(ELEC)=18.731 | | E(HARM)=0.000 E(CDIH)=0.456 E(NCS )=0.000 E(NOE )=1.468 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16099.786 E(kin)=727.424 temperature=51.204 | | Etotal =-16827.210 grad(E)=11.324 E(BOND)=731.671 E(ANGL)=393.915 | | E(DIHE)=2264.085 E(IMPR)=105.861 E(VDW )=1509.293 E(ELEC)=-21873.235 | | E(HARM)=0.000 E(CDIH)=2.674 E(NCS )=0.000 E(NOE )=38.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.708 E(kin)=26.356 temperature=1.855 | | Etotal =88.437 grad(E)=0.452 E(BOND)=19.071 E(ANGL)=16.153 | | E(DIHE)=3.517 E(IMPR)=4.146 E(VDW )=44.025 E(ELEC)=96.431 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=1.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16150.336 E(kin)=693.644 temperature=48.826 | | Etotal =-16843.980 grad(E)=11.330 E(BOND)=748.959 E(ANGL)=389.017 | | E(DIHE)=2262.912 E(IMPR)=106.031 E(VDW )=1505.265 E(ELEC)=-21894.718 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=36.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16163.436 E(kin)=708.060 temperature=49.841 | | Etotal =-16871.496 grad(E)=11.080 E(BOND)=723.989 E(ANGL)=385.973 | | E(DIHE)=2264.092 E(IMPR)=103.766 E(VDW )=1508.447 E(ELEC)=-21897.465 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=37.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.778 E(kin)=7.467 temperature=0.526 | | Etotal =9.339 grad(E)=0.102 E(BOND)=12.021 E(ANGL)=5.916 | | E(DIHE)=3.418 E(IMPR)=2.471 E(VDW )=7.191 E(ELEC)=15.001 | | E(HARM)=0.000 E(CDIH)=0.373 E(NCS )=0.000 E(NOE )=1.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16115.698 E(kin)=722.583 temperature=50.863 | | Etotal =-16838.281 grad(E)=11.263 E(BOND)=729.751 E(ANGL)=391.930 | | E(DIHE)=2264.087 E(IMPR)=105.337 E(VDW )=1509.082 E(ELEC)=-21879.292 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=38.322 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.777 E(kin)=24.602 temperature=1.732 | | Etotal =79.091 grad(E)=0.408 E(BOND)=17.888 E(ANGL)=14.706 | | E(DIHE)=3.493 E(IMPR)=3.904 E(VDW )=38.298 E(ELEC)=84.502 | | E(HARM)=0.000 E(CDIH)=0.783 E(NCS )=0.000 E(NOE )=2.008 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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 4766 SELRPN: 779 atoms have been selected out of 4766 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 4766 SELRPN: 779 atoms have been selected out of 4766 SELRPN: 779 atoms have been selected out of 4766 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 SELRPN: 4766 atoms have been selected out of 4766 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 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 SELRPN: 11 atoms have been selected out of 4766 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 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 SELRPN: 9 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 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 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 SELRPN: 6 atoms have been selected out of 4766 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 96 atoms have been selected out of 4766 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 SELRPN: 101 atoms have been selected out of 4766 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4766 atoms have been selected out of 4766 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= 14298 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 velocity [A/ps] : -0.00240 0.00713 -0.01313 ang. mom. [amu A/ps] : -6649.83335 45658.84757 53678.62090 kin. ener. [Kcal/mol] : 0.06523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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)=-16488.953 E(kin)=355.027 temperature=24.991 | | Etotal =-16843.980 grad(E)=11.330 E(BOND)=748.959 E(ANGL)=389.017 | | E(DIHE)=2262.912 E(IMPR)=106.031 E(VDW )=1505.265 E(ELEC)=-21894.718 | | E(HARM)=0.000 E(CDIH)=2.218 E(NCS )=0.000 E(NOE )=36.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16876.356 E(kin)=369.851 temperature=26.034 | | Etotal =-17246.207 grad(E)=7.873 E(BOND)=650.535 E(ANGL)=304.424 | | E(DIHE)=2256.413 E(IMPR)=84.907 E(VDW )=1549.272 E(ELEC)=-22134.269 | | E(HARM)=0.000 E(CDIH)=2.108 E(NCS )=0.000 E(NOE )=40.403 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16737.801 E(kin)=402.455 temperature=28.329 | | Etotal =-17140.256 grad(E)=8.527 E(BOND)=652.582 E(ANGL)=326.984 | | E(DIHE)=2258.740 E(IMPR)=91.722 E(VDW )=1502.668 E(ELEC)=-22011.734 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=37.048 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.925 E(kin)=27.732 temperature=1.952 | | Etotal =97.181 grad(E)=0.738 E(BOND)=22.304 E(ANGL)=16.518 | | E(DIHE)=2.212 E(IMPR)=3.560 E(VDW )=20.124 E(ELEC)=75.491 | | E(HARM)=0.000 E(CDIH)=0.332 E(NCS )=0.000 E(NOE )=1.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16925.873 E(kin)=348.580 temperature=24.537 | | Etotal =-17274.453 grad(E)=7.514 E(BOND)=651.756 E(ANGL)=310.119 | | E(DIHE)=2250.350 E(IMPR)=88.202 E(VDW )=1584.968 E(ELEC)=-22197.600 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=35.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16906.426 E(kin)=360.584 temperature=25.382 | | Etotal =-17267.010 grad(E)=7.680 E(BOND)=640.080 E(ANGL)=314.984 | | E(DIHE)=2254.477 E(IMPR)=86.938 E(VDW )=1575.445 E(ELEC)=-22177.989 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=36.973 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.036 E(kin)=8.746 temperature=0.616 | | Etotal =14.708 grad(E)=0.304 E(BOND)=14.679 E(ANGL)=7.063 | | E(DIHE)=1.898 E(IMPR)=2.046 E(VDW )=11.277 E(ELEC)=28.457 | | E(HARM)=0.000 E(CDIH)=0.280 E(NCS )=0.000 E(NOE )=1.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16822.113 E(kin)=381.520 temperature=26.855 | | Etotal =-17203.633 grad(E)=8.103 E(BOND)=646.331 E(ANGL)=320.984 | | E(DIHE)=2256.608 E(IMPR)=89.330 E(VDW )=1539.056 E(ELEC)=-22094.861 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=37.010 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.493 E(kin)=29.344 temperature=2.066 | | Etotal =94.058 grad(E)=0.706 E(BOND)=19.888 E(ANGL)=14.049 | | E(DIHE)=2.965 E(IMPR)=3.762 E(VDW )=39.877 E(ELEC)=100.820 | | E(HARM)=0.000 E(CDIH)=0.353 E(NCS )=0.000 E(NOE )=1.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16921.095 E(kin)=363.029 temperature=25.554 | | Etotal =-17284.125 grad(E)=7.408 E(BOND)=644.132 E(ANGL)=307.104 | | E(DIHE)=2257.366 E(IMPR)=86.353 E(VDW )=1567.561 E(ELEC)=-22185.729 | | E(HARM)=0.000 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=36.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16924.334 E(kin)=354.951 temperature=24.985 | | Etotal =-17279.285 grad(E)=7.597 E(BOND)=636.705 E(ANGL)=305.652 | | E(DIHE)=2256.491 E(IMPR)=86.380 E(VDW )=1591.068 E(ELEC)=-22194.909 | | E(HARM)=0.000 E(CDIH)=2.083 E(NCS )=0.000 E(NOE )=37.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.990 E(kin)=5.015 temperature=0.353 | | Etotal =5.346 grad(E)=0.153 E(BOND)=12.824 E(ANGL)=5.983 | | E(DIHE)=1.949 E(IMPR)=2.298 E(VDW )=10.609 E(ELEC)=17.865 | | E(HARM)=0.000 E(CDIH)=0.274 E(NCS )=0.000 E(NOE )=1.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16856.187 E(kin)=372.663 temperature=26.232 | | Etotal =-17228.850 grad(E)=7.935 E(BOND)=643.123 E(ANGL)=315.873 | | E(DIHE)=2256.569 E(IMPR)=88.347 E(VDW )=1556.393 E(ELEC)=-22128.211 | | E(HARM)=0.000 E(CDIH)=1.967 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.823 E(kin)=27.190 temperature=1.914 | | Etotal =84.730 grad(E)=0.630 E(BOND)=18.415 E(ANGL)=13.991 | | E(DIHE)=2.670 E(IMPR)=3.623 E(VDW )=41.216 E(ELEC)=95.431 | | E(HARM)=0.000 E(CDIH)=0.339 E(NCS )=0.000 E(NOE )=1.797 | | 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 651106 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16889.206 E(kin)=344.486 temperature=24.249 | | Etotal =-17233.692 grad(E)=8.030 E(BOND)=669.433 E(ANGL)=315.444 | | E(DIHE)=2257.008 E(IMPR)=92.318 E(VDW )=1546.604 E(ELEC)=-22154.140 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=37.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16908.917 E(kin)=351.005 temperature=24.707 | | Etotal =-17259.922 grad(E)=7.682 E(BOND)=636.624 E(ANGL)=307.683 | | E(DIHE)=2258.947 E(IMPR)=88.571 E(VDW )=1538.033 E(ELEC)=-22129.724 | | E(HARM)=0.000 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=37.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.782 E(kin)=3.956 temperature=0.278 | | Etotal =10.998 grad(E)=0.121 E(BOND)=14.885 E(ANGL)=4.849 | | E(DIHE)=1.299 E(IMPR)=2.086 E(VDW )=12.908 E(ELEC)=21.574 | | E(HARM)=0.000 E(CDIH)=0.289 E(NCS )=0.000 E(NOE )=1.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16869.369 E(kin)=367.249 temperature=25.851 | | Etotal =-17236.618 grad(E)=7.872 E(BOND)=641.498 E(ANGL)=313.826 | | E(DIHE)=2257.164 E(IMPR)=88.403 E(VDW )=1551.803 E(ELEC)=-22128.589 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=37.207 | | 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 200 steps ----------------------- | E(kin)+E(total)=97.069 E(kin)=25.423 temperature=1.790 | | Etotal =74.804 grad(E)=0.559 E(BOND)=17.823 E(ANGL)=12.856 | | E(DIHE)=2.613 E(IMPR)=3.308 E(VDW )=37.134 E(ELEC)=83.349 | | E(HARM)=0.000 E(CDIH)=0.374 E(NCS )=0.000 E(NOE )=1.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 12.06162 -9.68538 15.40329 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= 14298 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17233.692 grad(E)=8.030 E(BOND)=669.433 E(ANGL)=315.444 | | E(DIHE)=2257.008 E(IMPR)=92.318 E(VDW )=1546.604 E(ELEC)=-22154.140 | | E(HARM)=0.000 E(CDIH)=1.709 E(NCS )=0.000 E(NOE )=37.932 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17241.574 grad(E)=7.735 E(BOND)=665.226 E(ANGL)=312.077 | | E(DIHE)=2257.009 E(IMPR)=91.717 E(VDW )=1546.463 E(ELEC)=-22153.695 | | E(HARM)=0.000 E(CDIH)=1.703 E(NCS )=0.000 E(NOE )=37.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17299.142 grad(E)=5.353 E(BOND)=632.615 E(ANGL)=287.942 | | E(DIHE)=2257.071 E(IMPR)=88.076 E(VDW )=1545.286 E(ELEC)=-22149.688 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=37.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17342.269 grad(E)=4.708 E(BOND)=596.777 E(ANGL)=272.683 | | E(DIHE)=2257.422 E(IMPR)=89.880 E(VDW )=1543.536 E(ELEC)=-22142.093 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=37.827 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17356.305 grad(E)=7.450 E(BOND)=572.121 E(ANGL)=267.645 | | E(DIHE)=2257.358 E(IMPR)=102.654 E(VDW )=1541.247 E(ELEC)=-22136.764 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=37.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17365.244 grad(E)=4.223 E(BOND)=579.333 E(ANGL)=268.924 | | E(DIHE)=2257.360 E(IMPR)=86.414 E(VDW )=1542.079 E(ELEC)=-22138.812 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=37.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17391.470 grad(E)=2.489 E(BOND)=564.831 E(ANGL)=262.393 | | E(DIHE)=2256.850 E(IMPR)=81.483 E(VDW )=1540.272 E(ELEC)=-22136.654 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=37.590 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17397.052 grad(E)=3.010 E(BOND)=560.636 E(ANGL)=260.401 | | E(DIHE)=2256.536 E(IMPR)=82.054 E(VDW )=1539.107 E(ELEC)=-22135.104 | | E(HARM)=0.000 E(CDIH)=1.815 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.464 grad(E)=4.901 E(BOND)=555.139 E(ANGL)=258.017 | | E(DIHE)=2256.376 E(IMPR)=87.612 E(VDW )=1536.538 E(ELEC)=-22134.422 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=37.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17406.408 grad(E)=2.541 E(BOND)=556.679 E(ANGL)=258.517 | | E(DIHE)=2256.421 E(IMPR)=79.810 E(VDW )=1537.586 E(ELEC)=-22134.709 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=37.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-17416.707 grad(E)=1.946 E(BOND)=552.156 E(ANGL)=256.345 | | E(DIHE)=2256.517 E(IMPR)=78.384 E(VDW )=1535.822 E(ELEC)=-22135.200 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=37.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =-17421.040 grad(E)=3.001 E(BOND)=549.244 E(ANGL)=255.218 | | E(DIHE)=2256.687 E(IMPR)=80.479 E(VDW )=1533.831 E(ELEC)=-22135.786 | | E(HARM)=0.000 E(CDIH)=1.748 E(NCS )=0.000 E(NOE )=37.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.588 grad(E)=3.290 E(BOND)=546.449 E(ANGL)=253.455 | | E(DIHE)=2256.171 E(IMPR)=80.554 E(VDW )=1529.642 E(ELEC)=-22138.155 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=37.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.124 grad(E)=2.667 E(BOND)=546.419 E(ANGL)=253.438 | | E(DIHE)=2256.246 E(IMPR)=78.902 E(VDW )=1530.328 E(ELEC)=-22137.746 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=37.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.260 grad(E)=1.973 E(BOND)=545.310 E(ANGL)=251.499 | | E(DIHE)=2255.627 E(IMPR)=77.581 E(VDW )=1527.285 E(ELEC)=-22140.784 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=37.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17444.580 grad(E)=2.308 E(BOND)=545.568 E(ANGL)=251.417 | | E(DIHE)=2255.520 E(IMPR)=78.371 E(VDW )=1526.715 E(ELEC)=-22141.389 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=37.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17456.856 grad(E)=1.718 E(BOND)=546.486 E(ANGL)=248.760 | | E(DIHE)=2255.466 E(IMPR)=76.275 E(VDW )=1524.105 E(ELEC)=-22147.043 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=37.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-17459.658 grad(E)=2.464 E(BOND)=549.191 E(ANGL)=248.042 | | E(DIHE)=2255.532 E(IMPR)=77.494 E(VDW )=1522.349 E(ELEC)=-22151.308 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=37.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17475.878 grad(E)=2.212 E(BOND)=553.100 E(ANGL)=247.368 | | E(DIHE)=2255.837 E(IMPR)=76.673 E(VDW )=1518.447 E(ELEC)=-22166.196 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=37.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17475.972 grad(E)=2.385 E(BOND)=553.826 E(ANGL)=247.629 | | E(DIHE)=2255.872 E(IMPR)=77.047 E(VDW )=1518.180 E(ELEC)=-22167.415 | | E(HARM)=0.000 E(CDIH)=1.784 E(NCS )=0.000 E(NOE )=37.105 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17483.190 grad(E)=3.908 E(BOND)=561.477 E(ANGL)=247.256 | | E(DIHE)=2255.405 E(IMPR)=81.811 E(VDW )=1514.797 E(ELEC)=-22182.786 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=37.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17485.981 grad(E)=2.422 E(BOND)=557.517 E(ANGL)=246.807 | | E(DIHE)=2255.539 E(IMPR)=76.997 E(VDW )=1515.804 E(ELEC)=-22177.486 | | E(HARM)=0.000 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=37.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17492.972 grad(E)=2.421 E(BOND)=562.929 E(ANGL)=245.361 | | E(DIHE)=2255.490 E(IMPR)=76.657 E(VDW )=1513.662 E(ELEC)=-22185.952 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=37.062 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-17493.671 grad(E)=1.773 E(BOND)=561.053 E(ANGL)=245.365 | | E(DIHE)=2255.488 E(IMPR)=75.462 E(VDW )=1514.097 E(ELEC)=-22183.994 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=37.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17498.650 grad(E)=1.571 E(BOND)=560.957 E(ANGL)=243.743 | | E(DIHE)=2255.533 E(IMPR)=74.927 E(VDW )=1513.216 E(ELEC)=-22185.828 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=37.031 | | E(COUP)=0.000 E(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 =-17498.875 grad(E)=1.928 E(BOND)=561.150 E(ANGL)=243.447 | | E(DIHE)=2255.551 E(IMPR)=75.488 E(VDW )=1513.008 E(ELEC)=-22186.308 | | E(HARM)=0.000 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=37.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17505.073 grad(E)=1.671 E(BOND)=559.863 E(ANGL)=242.046 | | E(DIHE)=2255.427 E(IMPR)=75.086 E(VDW )=1512.176 E(ELEC)=-22188.357 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=36.966 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17505.307 grad(E)=2.015 E(BOND)=559.819 E(ANGL)=241.883 | | E(DIHE)=2255.405 E(IMPR)=75.743 E(VDW )=1512.014 E(ELEC)=-22188.838 | | E(HARM)=0.000 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=36.955 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17513.506 grad(E)=1.556 E(BOND)=557.123 E(ANGL)=241.670 | | E(DIHE)=2255.269 E(IMPR)=74.789 E(VDW )=1511.309 E(ELEC)=-22192.247 | | E(HARM)=0.000 E(CDIH)=1.693 E(NCS )=0.000 E(NOE )=36.888 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17514.175 grad(E)=2.006 E(BOND)=556.759 E(ANGL)=242.038 | | E(DIHE)=2255.248 E(IMPR)=75.615 E(VDW )=1511.143 E(ELEC)=-22193.534 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=36.869 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17515.561 grad(E)=3.871 E(BOND)=554.688 E(ANGL)=243.532 | | E(DIHE)=2255.192 E(IMPR)=80.616 E(VDW )=1510.871 E(ELEC)=-22198.973 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=36.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17518.942 grad(E)=1.892 E(BOND)=554.904 E(ANGL)=242.472 | | E(DIHE)=2255.206 E(IMPR)=75.546 E(VDW )=1510.901 E(ELEC)=-22196.492 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=36.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17523.831 grad(E)=1.164 E(BOND)=553.286 E(ANGL)=242.680 | | E(DIHE)=2255.145 E(IMPR)=74.306 E(VDW )=1510.867 E(ELEC)=-22198.630 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=36.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17523.946 grad(E)=1.330 E(BOND)=553.224 E(ANGL)=242.842 | | E(DIHE)=2255.139 E(IMPR)=74.462 E(VDW )=1510.880 E(ELEC)=-22199.011 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=36.766 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17527.729 grad(E)=0.987 E(BOND)=551.676 E(ANGL)=242.323 | | E(DIHE)=2255.146 E(IMPR)=73.607 E(VDW )=1511.050 E(ELEC)=-22200.036 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=36.807 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.203 grad(E)=1.469 E(BOND)=550.718 E(ANGL)=242.286 | | E(DIHE)=2255.186 E(IMPR)=73.948 E(VDW )=1511.322 E(ELEC)=-22201.181 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=36.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17534.693 grad(E)=1.785 E(BOND)=549.757 E(ANGL)=241.267 | | E(DIHE)=2255.354 E(IMPR)=73.986 E(VDW )=1512.412 E(ELEC)=-22206.202 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=37.065 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17534.704 grad(E)=1.867 E(BOND)=549.774 E(ANGL)=241.264 | | E(DIHE)=2255.364 E(IMPR)=74.116 E(VDW )=1512.470 E(ELEC)=-22206.434 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=37.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17538.179 grad(E)=2.121 E(BOND)=551.638 E(ANGL)=241.226 | | E(DIHE)=2255.294 E(IMPR)=75.212 E(VDW )=1514.002 E(ELEC)=-22214.629 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=37.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17538.725 grad(E)=1.467 E(BOND)=550.907 E(ANGL)=241.056 | | E(DIHE)=2255.304 E(IMPR)=73.906 E(VDW )=1513.552 E(ELEC)=-22212.430 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=37.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17542.516 grad(E)=1.037 E(BOND)=551.772 E(ANGL)=240.865 | | E(DIHE)=2255.138 E(IMPR)=73.535 E(VDW )=1514.244 E(ELEC)=-22217.200 | | E(HARM)=0.000 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=37.310 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-17543.968 grad(E)=1.460 E(BOND)=553.642 E(ANGL)=241.221 | | E(DIHE)=2254.991 E(IMPR)=74.227 E(VDW )=1515.113 E(ELEC)=-22222.478 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=37.398 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17546.973 grad(E)=2.183 E(BOND)=556.156 E(ANGL)=240.804 | | E(DIHE)=2254.390 E(IMPR)=75.767 E(VDW )=1517.383 E(ELEC)=-22230.928 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=37.551 | | 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= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17547.621 grad(E)=1.474 E(BOND)=555.089 E(ANGL)=240.750 | | E(DIHE)=2254.555 E(IMPR)=74.344 E(VDW )=1516.670 E(ELEC)=-22228.434 | | E(HARM)=0.000 E(CDIH)=1.903 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17551.482 grad(E)=1.269 E(BOND)=555.603 E(ANGL)=239.561 | | E(DIHE)=2254.450 E(IMPR)=74.055 E(VDW )=1518.642 E(ELEC)=-22233.225 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=37.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17551.494 grad(E)=1.343 E(BOND)=555.696 E(ANGL)=239.526 | | E(DIHE)=2254.446 E(IMPR)=74.148 E(VDW )=1518.769 E(ELEC)=-22233.514 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=37.620 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17554.464 grad(E)=1.447 E(BOND)=556.583 E(ANGL)=238.863 | | E(DIHE)=2254.632 E(IMPR)=73.931 E(VDW )=1520.602 E(ELEC)=-22238.573 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=37.684 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17554.481 grad(E)=1.342 E(BOND)=556.471 E(ANGL)=238.881 | | E(DIHE)=2254.616 E(IMPR)=73.810 E(VDW )=1520.468 E(ELEC)=-22238.219 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=37.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17556.984 grad(E)=1.537 E(BOND)=557.875 E(ANGL)=238.737 | | E(DIHE)=2254.532 E(IMPR)=74.073 E(VDW )=1522.297 E(ELEC)=-22244.089 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=37.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17557.050 grad(E)=1.312 E(BOND)=557.598 E(ANGL)=238.699 | | E(DIHE)=2254.541 E(IMPR)=73.780 E(VDW )=1522.035 E(ELEC)=-22243.279 | | E(HARM)=0.000 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=37.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17560.066 grad(E)=1.024 E(BOND)=557.926 E(ANGL)=238.599 | | E(DIHE)=2254.404 E(IMPR)=73.504 E(VDW )=1523.626 E(ELEC)=-22247.726 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=37.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17560.233 grad(E)=1.269 E(BOND)=558.204 E(ANGL)=238.685 | | E(DIHE)=2254.376 E(IMPR)=73.814 E(VDW )=1524.118 E(ELEC)=-22249.042 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=37.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17562.718 grad(E)=1.711 E(BOND)=556.550 E(ANGL)=238.171 | | E(DIHE)=2254.595 E(IMPR)=74.391 E(VDW )=1526.188 E(ELEC)=-22252.119 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=37.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17562.789 grad(E)=1.457 E(BOND)=556.703 E(ANGL)=238.178 | | E(DIHE)=2254.562 E(IMPR)=74.049 E(VDW )=1525.884 E(ELEC)=-22251.683 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=37.665 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.636 grad(E)=0.902 E(BOND)=555.158 E(ANGL)=237.758 | | E(DIHE)=2254.735 E(IMPR)=73.383 E(VDW )=1527.783 E(ELEC)=-22253.819 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=37.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.674 grad(E)=1.001 E(BOND)=555.047 E(ANGL)=237.763 | | E(DIHE)=2254.761 E(IMPR)=73.464 E(VDW )=1528.037 E(ELEC)=-22254.093 | | E(HARM)=0.000 E(CDIH)=1.775 E(NCS )=0.000 E(NOE )=37.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17567.702 grad(E)=0.676 E(BOND)=553.830 E(ANGL)=237.322 | | E(DIHE)=2254.700 E(IMPR)=73.324 E(VDW )=1529.081 E(ELEC)=-22255.196 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=37.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0002 ----------------------- | Etotal =-17568.343 grad(E)=0.911 E(BOND)=553.154 E(ANGL)=237.227 | | E(DIHE)=2254.656 E(IMPR)=73.602 E(VDW )=1530.119 E(ELEC)=-22256.249 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=37.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0004 ----------------------- | Etotal =-17570.149 grad(E)=1.267 E(BOND)=552.880 E(ANGL)=237.469 | | E(DIHE)=2255.004 E(IMPR)=73.845 E(VDW )=1531.915 E(ELEC)=-22260.039 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=37.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17570.213 grad(E)=1.060 E(BOND)=552.841 E(ANGL)=237.383 | | E(DIHE)=2254.946 E(IMPR)=73.606 E(VDW )=1531.628 E(ELEC)=-22259.450 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=37.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17572.212 grad(E)=0.972 E(BOND)=553.150 E(ANGL)=237.588 | | E(DIHE)=2254.727 E(IMPR)=73.925 E(VDW )=1533.256 E(ELEC)=-22263.386 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=36.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17572.221 grad(E)=1.041 E(BOND)=553.206 E(ANGL)=237.625 | | E(DIHE)=2254.712 E(IMPR)=74.027 E(VDW )=1533.381 E(ELEC)=-22263.679 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=36.846 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17574.475 grad(E)=0.884 E(BOND)=553.576 E(ANGL)=237.357 | | E(DIHE)=2254.416 E(IMPR)=74.186 E(VDW )=1535.074 E(ELEC)=-22267.425 | | E(HARM)=0.000 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=36.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17574.537 grad(E)=1.037 E(BOND)=553.740 E(ANGL)=237.370 | | E(DIHE)=2254.364 E(IMPR)=74.418 E(VDW )=1535.416 E(ELEC)=-22268.156 | | E(HARM)=0.000 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=36.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17576.104 grad(E)=1.471 E(BOND)=554.435 E(ANGL)=237.027 | | E(DIHE)=2254.333 E(IMPR)=74.651 E(VDW )=1537.502 E(ELEC)=-22272.322 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=36.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17576.280 grad(E)=1.087 E(BOND)=554.145 E(ANGL)=237.029 | | E(DIHE)=2254.337 E(IMPR)=74.266 E(VDW )=1536.986 E(ELEC)=-22271.319 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=36.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.833 grad(E)=0.974 E(BOND)=554.911 E(ANGL)=236.908 | | E(DIHE)=2254.260 E(IMPR)=74.066 E(VDW )=1538.640 E(ELEC)=-22274.853 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=36.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17577.852 grad(E)=0.871 E(BOND)=554.798 E(ANGL)=236.898 | | E(DIHE)=2254.266 E(IMPR)=73.979 E(VDW )=1538.472 E(ELEC)=-22274.505 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=36.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17579.423 grad(E)=0.615 E(BOND)=555.283 E(ANGL)=237.113 | | E(DIHE)=2254.117 E(IMPR)=73.587 E(VDW )=1539.525 E(ELEC)=-22277.229 | | E(HARM)=0.000 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=36.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-17580.129 grad(E)=0.853 E(BOND)=556.369 E(ANGL)=237.691 | | E(DIHE)=2253.945 E(IMPR)=73.483 E(VDW )=1540.894 E(ELEC)=-22280.646 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=36.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-17582.055 grad(E)=1.225 E(BOND)=557.402 E(ANGL)=237.708 | | E(DIHE)=2253.657 E(IMPR)=73.816 E(VDW )=1543.219 E(ELEC)=-22286.135 | | E(HARM)=0.000 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=36.571 | | 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= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17582.082 grad(E)=1.093 E(BOND)=557.226 E(ANGL)=237.665 | | E(DIHE)=2253.685 E(IMPR)=73.676 E(VDW )=1542.968 E(ELEC)=-22285.560 | | E(HARM)=0.000 E(CDIH)=1.705 E(NCS )=0.000 E(NOE )=36.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17582.864 grad(E)=1.579 E(BOND)=557.666 E(ANGL)=237.355 | | E(DIHE)=2253.610 E(IMPR)=74.294 E(VDW )=1545.142 E(ELEC)=-22289.354 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=36.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17583.303 grad(E)=0.898 E(BOND)=557.390 E(ANGL)=237.395 | | E(DIHE)=2253.635 E(IMPR)=73.543 E(VDW )=1544.312 E(ELEC)=-22287.934 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=36.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0001 ----------------------- | Etotal =-17584.566 grad(E)=0.647 E(BOND)=556.725 E(ANGL)=236.848 | | E(DIHE)=2253.620 E(IMPR)=73.450 E(VDW )=1545.276 E(ELEC)=-22288.878 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=36.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.061 grad(E)=0.931 E(BOND)=556.239 E(ANGL)=236.411 | | E(DIHE)=2253.617 E(IMPR)=73.765 E(VDW )=1546.398 E(ELEC)=-22289.940 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=36.821 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17586.215 grad(E)=1.244 E(BOND)=555.726 E(ANGL)=235.992 | | E(DIHE)=2253.474 E(IMPR)=74.149 E(VDW )=1548.664 E(ELEC)=-22292.831 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=36.986 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17586.370 grad(E)=0.894 E(BOND)=555.768 E(ANGL)=236.032 | | E(DIHE)=2253.507 E(IMPR)=73.777 E(VDW )=1548.073 E(ELEC)=-22292.093 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=36.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17587.729 grad(E)=0.722 E(BOND)=555.325 E(ANGL)=235.985 | | E(DIHE)=2253.591 E(IMPR)=73.439 E(VDW )=1549.641 E(ELEC)=-22294.445 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=37.078 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17587.755 grad(E)=0.822 E(BOND)=555.306 E(ANGL)=236.010 | | E(DIHE)=2253.607 E(IMPR)=73.481 E(VDW )=1549.893 E(ELEC)=-22294.814 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=37.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17588.844 grad(E)=0.897 E(BOND)=555.154 E(ANGL)=236.164 | | E(DIHE)=2253.584 E(IMPR)=73.335 E(VDW )=1551.464 E(ELEC)=-22297.454 | | E(HARM)=0.000 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=37.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17588.850 grad(E)=0.830 E(BOND)=555.148 E(ANGL)=236.141 | | E(DIHE)=2253.585 E(IMPR)=73.293 E(VDW )=1551.350 E(ELEC)=-22297.265 | | E(HARM)=0.000 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=37.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17590.048 grad(E)=0.725 E(BOND)=554.894 E(ANGL)=236.115 | | E(DIHE)=2253.412 E(IMPR)=73.041 E(VDW )=1552.882 E(ELEC)=-22299.339 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=37.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17590.059 grad(E)=0.796 E(BOND)=554.896 E(ANGL)=236.129 | | E(DIHE)=2253.395 E(IMPR)=73.079 E(VDW )=1553.044 E(ELEC)=-22299.554 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=37.317 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17591.423 grad(E)=0.614 E(BOND)=554.534 E(ANGL)=235.741 | | E(DIHE)=2253.234 E(IMPR)=72.751 E(VDW )=1554.756 E(ELEC)=-22301.371 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=37.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17591.500 grad(E)=0.762 E(BOND)=554.517 E(ANGL)=235.686 | | E(DIHE)=2253.195 E(IMPR)=72.806 E(VDW )=1555.280 E(ELEC)=-22301.916 | | E(HARM)=0.000 E(CDIH)=1.589 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17592.835 grad(E)=0.876 E(BOND)=555.156 E(ANGL)=235.501 | | E(DIHE)=2253.015 E(IMPR)=72.788 E(VDW )=1557.411 E(ELEC)=-22305.647 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=37.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17592.836 grad(E)=0.884 E(BOND)=555.164 E(ANGL)=235.502 | | E(DIHE)=2253.013 E(IMPR)=72.793 E(VDW )=1557.429 E(ELEC)=-22305.678 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=37.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17593.541 grad(E)=1.166 E(BOND)=556.445 E(ANGL)=235.991 | | E(DIHE)=2252.846 E(IMPR)=73.005 E(VDW )=1559.550 E(ELEC)=-22310.341 | | E(HARM)=0.000 E(CDIH)=1.687 E(NCS )=0.000 E(NOE )=37.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17593.743 grad(E)=0.741 E(BOND)=555.968 E(ANGL)=235.784 | | E(DIHE)=2252.895 E(IMPR)=72.643 E(VDW )=1558.861 E(ELEC)=-22308.847 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=37.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17594.739 grad(E)=0.508 E(BOND)=556.487 E(ANGL)=236.131 | | E(DIHE)=2252.811 E(IMPR)=72.443 E(VDW )=1559.855 E(ELEC)=-22311.395 | | E(HARM)=0.000 E(CDIH)=1.658 E(NCS )=0.000 E(NOE )=37.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-17595.179 grad(E)=0.672 E(BOND)=557.415 E(ANGL)=236.741 | | E(DIHE)=2252.717 E(IMPR)=72.469 E(VDW )=1561.113 E(ELEC)=-22314.547 | | E(HARM)=0.000 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=37.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0004 ----------------------- | Etotal =-17596.412 grad(E)=0.743 E(BOND)=557.475 E(ANGL)=236.458 | | E(DIHE)=2252.829 E(IMPR)=72.363 E(VDW )=1563.117 E(ELEC)=-22317.446 | | E(HARM)=0.000 E(CDIH)=1.633 E(NCS )=0.000 E(NOE )=37.158 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17596.415 grad(E)=0.780 E(BOND)=557.496 E(ANGL)=236.455 | | E(DIHE)=2252.836 E(IMPR)=72.385 E(VDW )=1563.221 E(ELEC)=-22317.592 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=37.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17597.221 grad(E)=1.161 E(BOND)=557.661 E(ANGL)=235.912 | | E(DIHE)=2252.649 E(IMPR)=72.977 E(VDW )=1565.295 E(ELEC)=-22320.327 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=36.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-17597.332 grad(E)=0.838 E(BOND)=557.564 E(ANGL)=236.013 | | E(DIHE)=2252.695 E(IMPR)=72.611 E(VDW )=1564.752 E(ELEC)=-22319.622 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=37.036 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17598.406 grad(E)=0.693 E(BOND)=558.031 E(ANGL)=235.859 | | E(DIHE)=2252.552 E(IMPR)=72.707 E(VDW )=1566.194 E(ELEC)=-22322.244 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=36.891 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17598.438 grad(E)=0.818 E(BOND)=558.169 E(ANGL)=235.855 | | E(DIHE)=2252.524 E(IMPR)=72.838 E(VDW )=1566.496 E(ELEC)=-22322.783 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=36.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17599.426 grad(E)=0.827 E(BOND)=558.743 E(ANGL)=236.282 | | E(DIHE)=2252.625 E(IMPR)=72.685 E(VDW )=1568.131 E(ELEC)=-22326.180 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=36.691 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.429 grad(E)=0.781 E(BOND)=558.700 E(ANGL)=236.251 | | E(DIHE)=2252.619 E(IMPR)=72.658 E(VDW )=1568.041 E(ELEC)=-22325.996 | | E(HARM)=0.000 E(CDIH)=1.597 E(NCS )=0.000 E(NOE )=36.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17600.466 grad(E)=0.585 E(BOND)=558.672 E(ANGL)=236.816 | | E(DIHE)=2252.723 E(IMPR)=72.297 E(VDW )=1569.534 E(ELEC)=-22328.675 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=36.551 | | 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= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17600.489 grad(E)=0.672 E(BOND)=558.705 E(ANGL)=236.937 | | E(DIHE)=2252.742 E(IMPR)=72.321 E(VDW )=1569.794 E(ELEC)=-22329.134 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=36.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17601.518 grad(E)=0.499 E(BOND)=557.887 E(ANGL)=237.078 | | E(DIHE)=2252.658 E(IMPR)=72.156 E(VDW )=1571.139 E(ELEC)=-22330.486 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=36.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-17601.630 grad(E)=0.658 E(BOND)=557.630 E(ANGL)=237.219 | | E(DIHE)=2252.622 E(IMPR)=72.227 E(VDW )=1571.764 E(ELEC)=-22331.101 | | E(HARM)=0.000 E(CDIH)=1.660 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0004 ----------------------- | Etotal =-17602.259 grad(E)=1.187 E(BOND)=556.738 E(ANGL)=236.939 | | E(DIHE)=2252.580 E(IMPR)=72.923 E(VDW )=1573.622 E(ELEC)=-22332.915 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=36.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17602.398 grad(E)=0.809 E(BOND)=556.945 E(ANGL)=236.980 | | E(DIHE)=2252.591 E(IMPR)=72.502 E(VDW )=1573.061 E(ELEC)=-22332.375 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=36.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17603.310 grad(E)=0.538 E(BOND)=556.642 E(ANGL)=236.832 | | E(DIHE)=2252.659 E(IMPR)=72.420 E(VDW )=1574.389 E(ELEC)=-22334.060 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=36.207 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17603.342 grad(E)=0.634 E(BOND)=556.619 E(ANGL)=236.830 | | E(DIHE)=2252.676 E(IMPR)=72.491 E(VDW )=1574.695 E(ELEC)=-22334.444 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=36.195 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.182 grad(E)=0.453 E(BOND)=556.757 E(ANGL)=236.830 | | E(DIHE)=2252.756 E(IMPR)=72.463 E(VDW )=1575.716 E(ELEC)=-22336.489 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=36.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0002 ----------------------- | Etotal =-17604.400 grad(E)=0.638 E(BOND)=557.025 E(ANGL)=236.929 | | E(DIHE)=2252.830 E(IMPR)=72.636 E(VDW )=1576.577 E(ELEC)=-22338.184 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=36.206 | | 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= 111 ------ stepsize= 0.0004 ----------------------- | Etotal =-17605.438 grad(E)=0.680 E(BOND)=557.632 E(ANGL)=236.911 | | E(DIHE)=2252.836 E(IMPR)=72.585 E(VDW )=1578.415 E(ELEC)=-22341.668 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=36.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17605.438 grad(E)=0.667 E(BOND)=557.614 E(ANGL)=236.908 | | E(DIHE)=2252.836 E(IMPR)=72.576 E(VDW )=1578.379 E(ELEC)=-22341.602 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=36.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17606.284 grad(E)=0.858 E(BOND)=557.931 E(ANGL)=236.333 | | E(DIHE)=2253.001 E(IMPR)=72.537 E(VDW )=1579.993 E(ELEC)=-22344.011 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=36.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17606.314 grad(E)=0.717 E(BOND)=557.843 E(ANGL)=236.396 | | E(DIHE)=2252.974 E(IMPR)=72.453 E(VDW )=1579.738 E(ELEC)=-22343.637 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=36.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.110 grad(E)=0.693 E(BOND)=558.224 E(ANGL)=235.879 | | E(DIHE)=2252.964 E(IMPR)=72.408 E(VDW )=1581.031 E(ELEC)=-22345.622 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=36.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17607.117 grad(E)=0.632 E(BOND)=558.176 E(ANGL)=235.911 | | E(DIHE)=2252.964 E(IMPR)=72.368 E(VDW )=1580.921 E(ELEC)=-22345.456 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=36.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17607.905 grad(E)=0.572 E(BOND)=558.669 E(ANGL)=235.739 | | E(DIHE)=2252.863 E(IMPR)=72.382 E(VDW )=1581.857 E(ELEC)=-22347.484 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=36.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17607.963 grad(E)=0.740 E(BOND)=558.901 E(ANGL)=235.719 | | E(DIHE)=2252.829 E(IMPR)=72.497 E(VDW )=1582.191 E(ELEC)=-22348.194 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=36.531 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17608.618 grad(E)=0.789 E(BOND)=559.514 E(ANGL)=235.737 | | E(DIHE)=2252.794 E(IMPR)=72.495 E(VDW )=1583.427 E(ELEC)=-22350.780 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=36.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17608.653 grad(E)=0.632 E(BOND)=559.371 E(ANGL)=235.711 | | E(DIHE)=2252.800 E(IMPR)=72.399 E(VDW )=1583.197 E(ELEC)=-22350.307 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=36.605 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17609.399 grad(E)=0.482 E(BOND)=559.434 E(ANGL)=235.653 | | E(DIHE)=2252.713 E(IMPR)=72.309 E(VDW )=1583.857 E(ELEC)=-22351.593 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=36.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17609.591 grad(E)=0.710 E(BOND)=559.622 E(ANGL)=235.686 | | E(DIHE)=2252.645 E(IMPR)=72.415 E(VDW )=1584.414 E(ELEC)=-22352.651 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=36.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17609.932 grad(E)=1.161 E(BOND)=559.407 E(ANGL)=235.512 | | E(DIHE)=2252.501 E(IMPR)=72.625 E(VDW )=1585.589 E(ELEC)=-22354.014 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=36.827 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-17610.164 grad(E)=0.655 E(BOND)=559.436 E(ANGL)=235.544 | | E(DIHE)=2252.555 E(IMPR)=72.280 E(VDW )=1585.126 E(ELEC)=-22353.487 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=36.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.838 grad(E)=0.419 E(BOND)=558.842 E(ANGL)=235.314 | | E(DIHE)=2252.556 E(IMPR)=71.985 E(VDW )=1585.685 E(ELEC)=-22353.698 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=36.846 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17610.961 grad(E)=0.540 E(BOND)=558.554 E(ANGL)=235.227 | | E(DIHE)=2252.559 E(IMPR)=71.928 E(VDW )=1586.055 E(ELEC)=-22353.831 | | E(HARM)=0.000 E(CDIH)=1.656 E(NCS )=0.000 E(NOE )=36.890 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17611.645 grad(E)=0.470 E(BOND)=558.081 E(ANGL)=235.197 | | E(DIHE)=2252.507 E(IMPR)=71.841 E(VDW )=1586.655 E(ELEC)=-22354.471 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=36.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17611.695 grad(E)=0.603 E(BOND)=557.971 E(ANGL)=235.221 | | E(DIHE)=2252.491 E(IMPR)=71.902 E(VDW )=1586.868 E(ELEC)=-22354.694 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=36.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17612.214 grad(E)=0.867 E(BOND)=558.111 E(ANGL)=235.647 | | E(DIHE)=2252.468 E(IMPR)=71.957 E(VDW )=1587.736 E(ELEC)=-22356.591 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=36.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17612.262 grad(E)=0.656 E(BOND)=558.048 E(ANGL)=235.527 | | E(DIHE)=2252.472 E(IMPR)=71.839 E(VDW )=1587.537 E(ELEC)=-22356.163 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=36.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17612.929 grad(E)=0.470 E(BOND)=558.179 E(ANGL)=235.889 | | E(DIHE)=2252.430 E(IMPR)=71.694 E(VDW )=1588.257 E(ELEC)=-22357.767 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=36.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17612.950 grad(E)=0.549 E(BOND)=558.237 E(ANGL)=235.988 | | E(DIHE)=2252.422 E(IMPR)=71.726 E(VDW )=1588.413 E(ELEC)=-22358.106 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=36.767 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17613.603 grad(E)=0.437 E(BOND)=558.106 E(ANGL)=235.924 | | E(DIHE)=2252.232 E(IMPR)=71.901 E(VDW )=1589.027 E(ELEC)=-22359.098 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=36.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17613.688 grad(E)=0.596 E(BOND)=558.116 E(ANGL)=235.941 | | E(DIHE)=2252.136 E(IMPR)=72.097 E(VDW )=1589.347 E(ELEC)=-22359.602 | | E(HARM)=0.000 E(CDIH)=1.629 E(NCS )=0.000 E(NOE )=36.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17614.117 grad(E)=0.818 E(BOND)=558.202 E(ANGL)=236.206 | | E(DIHE)=2252.101 E(IMPR)=72.150 E(VDW )=1590.256 E(ELEC)=-22361.183 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=36.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17614.208 grad(E)=0.550 E(BOND)=558.138 E(ANGL)=236.102 | | E(DIHE)=2252.110 E(IMPR)=71.989 E(VDW )=1589.984 E(ELEC)=-22360.718 | | E(HARM)=0.000 E(CDIH)=1.616 E(NCS )=0.000 E(NOE )=36.571 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17614.809 grad(E)=0.382 E(BOND)=558.388 E(ANGL)=236.452 | | E(DIHE)=2252.045 E(IMPR)=71.853 E(VDW )=1590.555 E(ELEC)=-22362.199 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=36.505 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.906 grad(E)=0.509 E(BOND)=558.624 E(ANGL)=236.717 | | E(DIHE)=2252.008 E(IMPR)=71.869 E(VDW )=1590.899 E(ELEC)=-22363.075 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=36.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17615.378 grad(E)=0.815 E(BOND)=559.670 E(ANGL)=237.126 | | E(DIHE)=2251.829 E(IMPR)=72.038 E(VDW )=1591.826 E(ELEC)=-22365.842 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=36.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17615.402 grad(E)=0.662 E(BOND)=559.458 E(ANGL)=237.037 | | E(DIHE)=2251.860 E(IMPR)=71.941 E(VDW )=1591.657 E(ELEC)=-22365.344 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=36.383 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17615.905 grad(E)=0.477 E(BOND)=560.252 E(ANGL)=237.205 | | E(DIHE)=2251.789 E(IMPR)=71.845 E(VDW )=1592.459 E(ELEC)=-22367.395 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=36.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17615.905 grad(E)=0.484 E(BOND)=560.267 E(ANGL)=237.209 | | E(DIHE)=2251.787 E(IMPR)=71.848 E(VDW )=1592.472 E(ELEC)=-22367.428 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=36.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.338 grad(E)=0.374 E(BOND)=560.226 E(ANGL)=237.092 | | E(DIHE)=2251.836 E(IMPR)=71.803 E(VDW )=1592.897 E(ELEC)=-22368.073 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=36.282 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17616.566 grad(E)=0.583 E(BOND)=560.293 E(ANGL)=237.010 | | E(DIHE)=2251.908 E(IMPR)=71.891 E(VDW )=1593.512 E(ELEC)=-22368.989 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=36.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17616.842 grad(E)=0.967 E(BOND)=560.072 E(ANGL)=237.082 | | E(DIHE)=2251.862 E(IMPR)=72.238 E(VDW )=1594.532 E(ELEC)=-22370.381 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=36.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17616.984 grad(E)=0.574 E(BOND)=560.120 E(ANGL)=237.031 | | E(DIHE)=2251.878 E(IMPR)=71.932 E(VDW )=1594.153 E(ELEC)=-22369.870 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=36.208 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17617.529 grad(E)=0.382 E(BOND)=559.854 E(ANGL)=237.206 | | E(DIHE)=2251.808 E(IMPR)=71.970 E(VDW )=1594.724 E(ELEC)=-22370.862 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=36.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17617.610 grad(E)=0.497 E(BOND)=559.772 E(ANGL)=237.347 | | E(DIHE)=2251.771 E(IMPR)=72.092 E(VDW )=1595.051 E(ELEC)=-22371.418 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=36.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17618.159 grad(E)=0.428 E(BOND)=559.797 E(ANGL)=237.766 | | E(DIHE)=2251.870 E(IMPR)=72.023 E(VDW )=1595.712 E(ELEC)=-22373.068 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=36.110 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17618.174 grad(E)=0.502 E(BOND)=559.825 E(ANGL)=237.865 | | E(DIHE)=2251.891 E(IMPR)=72.060 E(VDW )=1595.846 E(ELEC)=-22373.395 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=36.105 | | 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= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17618.680 grad(E)=0.638 E(BOND)=559.808 E(ANGL)=237.990 | | E(DIHE)=2251.842 E(IMPR)=72.247 E(VDW )=1596.648 E(ELEC)=-22374.911 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=36.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17618.686 grad(E)=0.577 E(BOND)=559.796 E(ANGL)=237.970 | | E(DIHE)=2251.846 E(IMPR)=72.202 E(VDW )=1596.572 E(ELEC)=-22374.770 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=36.123 | | 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= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.040 grad(E)=0.634 E(BOND)=559.430 E(ANGL)=237.914 | | E(DIHE)=2251.853 E(IMPR)=72.241 E(VDW )=1597.261 E(ELEC)=-22375.479 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=36.169 | | 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= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-17619.077 grad(E)=0.470 E(BOND)=559.496 E(ANGL)=237.912 | | E(DIHE)=2251.850 E(IMPR)=72.151 E(VDW )=1597.097 E(ELEC)=-22375.313 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=36.158 | | 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= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.476 grad(E)=0.341 E(BOND)=559.159 E(ANGL)=237.796 | | E(DIHE)=2251.879 E(IMPR)=72.046 E(VDW )=1597.406 E(ELEC)=-22375.556 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=36.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-17619.617 grad(E)=0.492 E(BOND)=558.898 E(ANGL)=237.733 | | E(DIHE)=2251.910 E(IMPR)=72.043 E(VDW )=1597.735 E(ELEC)=-22375.808 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=36.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17619.834 grad(E)=0.926 E(BOND)=559.024 E(ANGL)=237.828 | | E(DIHE)=2251.835 E(IMPR)=72.369 E(VDW )=1598.438 E(ELEC)=-22377.256 | | E(HARM)=0.000 E(CDIH)=1.627 E(NCS )=0.000 E(NOE )=36.300 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17619.955 grad(E)=0.551 E(BOND)=558.946 E(ANGL)=237.773 | | E(DIHE)=2251.862 E(IMPR)=72.102 E(VDW )=1598.172 E(ELEC)=-22376.715 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=36.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.385 grad(E)=0.372 E(BOND)=559.253 E(ANGL)=237.873 | | E(DIHE)=2251.817 E(IMPR)=72.068 E(VDW )=1598.652 E(ELEC)=-22377.967 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=36.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17620.419 grad(E)=0.461 E(BOND)=559.403 E(ANGL)=237.933 | | E(DIHE)=2251.801 E(IMPR)=72.114 E(VDW )=1598.832 E(ELEC)=-22378.430 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=36.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.805 grad(E)=0.441 E(BOND)=559.857 E(ANGL)=237.834 | | E(DIHE)=2251.822 E(IMPR)=72.092 E(VDW )=1599.325 E(ELEC)=-22379.743 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=36.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17620.816 grad(E)=0.517 E(BOND)=559.957 E(ANGL)=237.823 | | E(DIHE)=2251.827 E(IMPR)=72.127 E(VDW )=1599.420 E(ELEC)=-22379.993 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=36.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.249 grad(E)=0.406 E(BOND)=560.309 E(ANGL)=237.455 | | E(DIHE)=2251.805 E(IMPR)=72.148 E(VDW )=1600.028 E(ELEC)=-22381.145 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=36.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17621.253 grad(E)=0.443 E(BOND)=560.356 E(ANGL)=237.424 | | E(DIHE)=2251.803 E(IMPR)=72.172 E(VDW )=1600.092 E(ELEC)=-22381.264 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=36.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17621.683 grad(E)=0.358 E(BOND)=560.354 E(ANGL)=237.136 | | E(DIHE)=2251.743 E(IMPR)=72.214 E(VDW )=1600.518 E(ELEC)=-22381.833 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=36.571 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17621.734 grad(E)=0.482 E(BOND)=560.399 E(ANGL)=237.026 | | E(DIHE)=2251.716 E(IMPR)=72.307 E(VDW )=1600.728 E(ELEC)=-22382.107 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=36.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17622.002 grad(E)=0.771 E(BOND)=560.657 E(ANGL)=237.083 | | E(DIHE)=2251.582 E(IMPR)=72.475 E(VDW )=1601.322 E(ELEC)=-22383.319 | | E(HARM)=0.000 E(CDIH)=1.556 E(NCS )=0.000 E(NOE )=36.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17622.067 grad(E)=0.515 E(BOND)=560.552 E(ANGL)=237.049 | | E(DIHE)=2251.622 E(IMPR)=72.324 E(VDW )=1601.137 E(ELEC)=-22382.948 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=36.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.446 grad(E)=0.376 E(BOND)=560.696 E(ANGL)=237.279 | | E(DIHE)=2251.555 E(IMPR)=72.158 E(VDW )=1601.540 E(ELEC)=-22383.882 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=36.634 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17622.454 grad(E)=0.425 E(BOND)=560.733 E(ANGL)=237.324 | | E(DIHE)=2251.545 E(IMPR)=72.162 E(VDW )=1601.605 E(ELEC)=-22384.031 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=36.635 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17622.809 grad(E)=0.356 E(BOND)=560.703 E(ANGL)=237.467 | | E(DIHE)=2251.539 E(IMPR)=72.043 E(VDW )=1601.876 E(ELEC)=-22384.645 | | E(HARM)=0.000 E(CDIH)=1.611 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17622.851 grad(E)=0.484 E(BOND)=560.724 E(ANGL)=237.559 | | E(DIHE)=2251.538 E(IMPR)=72.049 E(VDW )=1602.010 E(ELEC)=-22384.941 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=36.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.049 grad(E)=0.732 E(BOND)=560.385 E(ANGL)=237.685 | | E(DIHE)=2251.508 E(IMPR)=72.134 E(VDW )=1602.390 E(ELEC)=-22385.285 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=36.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17623.116 grad(E)=0.464 E(BOND)=560.479 E(ANGL)=237.631 | | E(DIHE)=2251.518 E(IMPR)=72.007 E(VDW )=1602.261 E(ELEC)=-22385.171 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=36.531 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.468 grad(E)=0.303 E(BOND)=560.050 E(ANGL)=237.621 | | E(DIHE)=2251.470 E(IMPR)=71.911 E(VDW )=1602.481 E(ELEC)=-22385.071 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=36.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17623.559 grad(E)=0.388 E(BOND)=559.765 E(ANGL)=237.653 | | E(DIHE)=2251.433 E(IMPR)=71.910 E(VDW )=1602.667 E(ELEC)=-22384.987 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=36.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17623.911 grad(E)=0.413 E(BOND)=559.565 E(ANGL)=237.506 | | E(DIHE)=2251.352 E(IMPR)=72.032 E(VDW )=1602.944 E(ELEC)=-22385.292 | | E(HARM)=0.000 E(CDIH)=1.578 E(NCS )=0.000 E(NOE )=36.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17623.920 grad(E)=0.483 E(BOND)=559.542 E(ANGL)=237.488 | | E(DIHE)=2251.337 E(IMPR)=72.085 E(VDW )=1602.998 E(ELEC)=-22385.350 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=36.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.215 grad(E)=0.526 E(BOND)=559.751 E(ANGL)=237.444 | | E(DIHE)=2251.327 E(IMPR)=72.206 E(VDW )=1603.352 E(ELEC)=-22386.262 | | E(HARM)=0.000 E(CDIH)=1.613 E(NCS )=0.000 E(NOE )=36.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17624.225 grad(E)=0.437 E(BOND)=559.708 E(ANGL)=237.444 | | E(DIHE)=2251.329 E(IMPR)=72.149 E(VDW )=1603.295 E(ELEC)=-22386.118 | | E(HARM)=0.000 E(CDIH)=1.608 E(NCS )=0.000 E(NOE )=36.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17624.554 grad(E)=0.327 E(BOND)=559.865 E(ANGL)=237.478 | | E(DIHE)=2251.383 E(IMPR)=72.081 E(VDW )=1603.534 E(ELEC)=-22386.810 | | E(HARM)=0.000 E(CDIH)=1.587 E(NCS )=0.000 E(NOE )=36.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17624.606 grad(E)=0.440 E(BOND)=559.993 E(ANGL)=237.520 | | E(DIHE)=2251.416 E(IMPR)=72.114 E(VDW )=1603.676 E(ELEC)=-22387.213 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=36.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17624.864 grad(E)=0.589 E(BOND)=560.219 E(ANGL)=237.569 | | E(DIHE)=2251.337 E(IMPR)=72.137 E(VDW )=1604.003 E(ELEC)=-22387.939 | | E(HARM)=0.000 E(CDIH)=1.542 E(NCS )=0.000 E(NOE )=36.269 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17624.893 grad(E)=0.436 E(BOND)=560.146 E(ANGL)=237.546 | | E(DIHE)=2251.356 E(IMPR)=72.070 E(VDW )=1603.922 E(ELEC)=-22387.763 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=36.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.187 grad(E)=0.414 E(BOND)=560.289 E(ANGL)=237.509 | | E(DIHE)=2251.280 E(IMPR)=72.023 E(VDW )=1604.115 E(ELEC)=-22388.204 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=36.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.187 grad(E)=0.430 E(BOND)=560.297 E(ANGL)=237.509 | | E(DIHE)=2251.277 E(IMPR)=72.028 E(VDW )=1604.123 E(ELEC)=-22388.221 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.457 grad(E)=0.457 E(BOND)=560.491 E(ANGL)=237.469 | | E(DIHE)=2251.266 E(IMPR)=71.976 E(VDW )=1604.306 E(ELEC)=-22388.752 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=36.225 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.457 grad(E)=0.446 E(BOND)=560.484 E(ANGL)=237.469 | | E(DIHE)=2251.266 E(IMPR)=71.972 E(VDW )=1604.301 E(ELEC)=-22388.739 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=36.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17625.758 grad(E)=0.360 E(BOND)=560.856 E(ANGL)=237.553 | | E(DIHE)=2251.227 E(IMPR)=71.912 E(VDW )=1604.493 E(ELEC)=-22389.555 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=36.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.763 grad(E)=0.403 E(BOND)=560.913 E(ANGL)=237.569 | | E(DIHE)=2251.222 E(IMPR)=71.926 E(VDW )=1604.519 E(ELEC)=-22389.663 | | E(HARM)=0.000 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=36.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.073 grad(E)=0.297 E(BOND)=561.133 E(ANGL)=237.727 | | E(DIHE)=2251.156 E(IMPR)=71.865 E(VDW )=1604.663 E(ELEC)=-22390.325 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=36.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17626.105 grad(E)=0.380 E(BOND)=561.260 E(ANGL)=237.816 | | E(DIHE)=2251.127 E(IMPR)=71.888 E(VDW )=1604.728 E(ELEC)=-22390.615 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=36.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17626.330 grad(E)=0.564 E(BOND)=561.076 E(ANGL)=237.825 | | E(DIHE)=2251.099 E(IMPR)=71.885 E(VDW )=1604.795 E(ELEC)=-22390.711 | | E(HARM)=0.000 E(CDIH)=1.583 E(NCS )=0.000 E(NOE )=36.117 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17626.345 grad(E)=0.447 E(BOND)=561.101 E(ANGL)=237.815 | | E(DIHE)=2251.105 E(IMPR)=71.848 E(VDW )=1604.781 E(ELEC)=-22390.692 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=36.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.625 grad(E)=0.313 E(BOND)=560.878 E(ANGL)=237.716 | | E(DIHE)=2251.053 E(IMPR)=71.772 E(VDW )=1604.795 E(ELEC)=-22390.561 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=36.115 | | E(COUP)=0.000 E(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 =-17626.632 grad(E)=0.363 E(BOND)=560.846 E(ANGL)=237.704 | | E(DIHE)=2251.044 E(IMPR)=71.783 E(VDW )=1604.799 E(ELEC)=-22390.535 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=36.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.894 grad(E)=0.279 E(BOND)=560.525 E(ANGL)=237.563 | | E(DIHE)=2251.004 E(IMPR)=71.789 E(VDW )=1604.783 E(ELEC)=-22390.281 | | E(HARM)=0.000 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=36.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0002 ----------------------- | Etotal =-17626.970 grad(E)=0.400 E(BOND)=560.288 E(ANGL)=237.468 | | E(DIHE)=2250.971 E(IMPR)=71.862 E(VDW )=1604.772 E(ELEC)=-22390.049 | | E(HARM)=0.000 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=36.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17627.113 grad(E)=0.693 E(BOND)=559.967 E(ANGL)=237.447 | | E(DIHE)=2251.041 E(IMPR)=71.931 E(VDW )=1604.741 E(ELEC)=-22389.968 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=36.161 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17627.184 grad(E)=0.421 E(BOND)=560.064 E(ANGL)=237.442 | | E(DIHE)=2251.015 E(IMPR)=71.819 E(VDW )=1604.751 E(ELEC)=-22389.999 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=36.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.103 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.213 E(NOE)= 2.267 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.566 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.206 E(NOE)= 2.118 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.320 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.300 E(NOE)= 4.492 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.205 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.205 E(NOE)= 2.100 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 29 ========== set-i-atoms 97 THR HN set-j-atoms 97 THR HB R= 3.449 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.119 E(NOE)= 0.708 ========== spectrum 1 restraint 57 ========== set-i-atoms 70 THR HN set-j-atoms 73 ASP HB1 R= 4.014 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.124 E(NOE)= 0.775 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.999 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.139 E(NOE)= 0.960 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.843 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.133 E(NOE)= 0.880 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.116 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.166 E(NOE)= 1.386 ========== spectrum 1 restraint 92 ========== set-i-atoms 79 SER HA set-j-atoms 80 ASN HN R= 2.856 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.116 E(NOE)= 0.674 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.103 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.213 E(NOE)= 2.267 ========== spectrum 1 restraint 445 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB1 R= 3.596 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.146 E(NOE)= 1.064 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.966 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.136 E(NOE)= 0.921 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.742 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.162 E(NOE)= 1.310 ========== spectrum 1 restraint 585 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.566 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.206 E(NOE)= 2.118 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.320 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.300 E(NOE)= 4.492 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.832 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.122 E(NOE)= 0.743 ========== spectrum 1 restraint 599 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.361 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.121 E(NOE)= 0.735 ========== spectrum 1 restraint 605 ========== set-i-atoms 26 PRO HB1 set-j-atoms 29 THR HN R= 4.335 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.105 E(NOE)= 0.553 ========== spectrum 1 restraint 610 ========== set-i-atoms 4 VAL HB set-j-atoms 5 HIS HN R= 3.961 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.171 E(NOE)= 1.465 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.360 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.190 E(NOE)= 1.811 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.483 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.153 E(NOE)= 1.175 ========== spectrum 1 restraint 649 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HN R= 5.205 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.205 E(NOE)= 2.100 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.597 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.157 E(NOE)= 1.225 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 20 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 20 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 20.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.252166E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.460 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.460237 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 49 N | 49 CA ) 1.396 1.451 -0.055 0.763 250.000 ( 81 N | 81 CA ) 1.402 1.458 -0.056 0.787 250.000 ( 91 N | 91 CA ) 1.404 1.458 -0.054 0.740 250.000 ( 90 C | 91 N ) 1.273 1.329 -0.056 0.778 250.000 ( 101 CA | 101 CB ) 1.588 1.530 0.058 0.840 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188486E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 3 N | 3 CA | 3 HA ) 102.790 108.051 -5.261 0.422 50.000 ( 4 N | 4 CA | 4 HA ) 100.049 108.051 -8.002 0.975 50.000 ( 4 HA | 4 CA | 4 C ) 102.522 108.991 -6.469 0.637 50.000 ( 4 CA | 4 CB | 4 HB ) 101.222 108.278 -7.055 0.758 50.000 ( 4 CB | 4 CA | 4 C ) 114.129 109.075 5.054 1.945 250.000 ( 5 HN | 5 N | 5 CA ) 124.606 119.237 5.369 0.439 50.000 ( 5 N | 5 CA | 5 HA ) 102.920 108.051 -5.131 0.401 50.000 ( 5 HA | 5 CA | 5 C ) 103.818 108.991 -5.174 0.408 50.000 ( 4 C | 5 N | 5 HN ) 113.478 119.249 -5.771 0.507 50.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.685 120.002 -5.316 0.430 50.000 ( 34 HN | 34 N | 34 CA ) 113.364 119.237 -5.873 0.525 50.000 ( 34 CB | 34 CG | 34 HG ) 102.593 109.249 -6.655 0.675 50.000 ( 49 HN | 49 N | 49 CA ) 111.887 119.730 -7.843 0.937 50.000 ( 49 N | 49 CA | 49 C ) 106.245 112.500 -6.255 2.979 250.000 ( 51 CE | 51 NZ | 51 HZ1 ) 115.800 109.469 6.331 0.610 50.000 ( 70 HN | 70 N | 70 CA ) 113.919 119.237 -5.317 0.431 50.000 ( 69 C | 70 N | 70 HN ) 124.815 119.249 5.566 0.472 50.000 ( 75 CD | 75 NE | 75 HE ) 112.250 118.099 -5.849 0.521 50.000 ( 81 HN | 81 N | 81 CA ) 110.453 119.237 -8.784 1.175 50.000 ( 80 C | 81 N | 81 HN ) 126.777 119.249 7.528 0.863 50.000 ( 89 CD2 | 89 NE2 | 89 HE2 ) 119.586 125.505 -5.920 0.534 50.000 ( 91 CA | 91 CB | 91 HB ) 101.859 108.278 -6.418 0.627 50.000 ( 91 HB | 91 CB | 91 CG2 ) 113.537 108.128 5.409 0.446 50.000 ( 100 CB | 100 CA | 100 C ) 115.567 110.109 5.457 2.268 250.000 ( 101 N | 101 CA | 101 HA ) 100.630 108.051 -7.421 0.839 50.000 ( 101 N | 101 CA | 101 CB ) 117.981 110.476 7.505 4.289 250.000 ( 101 HA | 101 CA | 101 C ) 101.821 108.991 -7.171 0.783 50.000 ( 101 CA | 101 CB | 101 CG ) 122.315 114.059 8.257 5.191 250.000 ( 101 CB | 101 CG | 101 CD ) 116.738 111.312 5.426 2.242 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 29 RMS deviation= 1.166 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.16631 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 29.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -174.485 180.000 -5.515 0.926 100.000 0 ( 5 CA | 5 C | 6 N | 6 CA ) 173.831 180.000 6.169 1.159 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.721 180.000 7.279 1.614 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -171.886 180.000 -8.114 2.006 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 169.865 180.000 10.135 3.129 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.457 180.000 -5.543 0.936 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) 174.022 180.000 5.978 1.089 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 172.341 180.000 7.659 1.787 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.224 180.000 5.776 1.016 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 169.225 180.000 10.775 3.536 100.000 0 ( 48 CA | 48 C | 49 N | 49 CA ) 174.150 180.000 5.850 1.042 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 172.793 180.000 7.207 1.582 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) 169.670 180.000 10.330 3.250 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -171.979 180.000 -8.021 1.960 100.000 0 ( 53 CA | 53 C | 54 N | 54 CA ) -174.126 180.000 -5.874 1.051 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.532 180.000 -5.468 0.911 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -172.886 180.000 -7.114 1.542 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 173.805 180.000 6.195 1.169 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -174.567 180.000 -5.433 0.899 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) -174.413 180.000 -5.587 0.951 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 174.655 180.000 5.345 0.870 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -173.564 180.000 -6.436 1.262 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 166.474 180.000 13.526 5.573 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.578 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.57776 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4766 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4766 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 160112 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3557.517 grad(E)=2.769 E(BOND)=50.411 E(ANGL)=197.219 | | E(DIHE)=450.203 E(IMPR)=71.819 E(VDW )=-347.853 E(ELEC)=-4017.041 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=36.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4766 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_1.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= 4766 current= 0 HEAP: maximum use= 2453786 current use= 822672 X-PLOR: total CPU time= 884.1600 s X-PLOR: entry time at 23:01:17 3-Feb-04 X-PLOR: exit time at 23:16:02 3-Feb-04