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: 12-Jan-04 09:13:10 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_10.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_10.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_10.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_10.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/lytle/at3g01050/valid/c168c2/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:12-Jan-04 08:38:34 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 @$solvent_topology end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u02/francis/par6_water/RESAMPLE/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/lytle/at3g01050/valid/c168c2/analyzed_input/analyzed_10.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -115.082 COOR>REMARK E-NOE_restraints: 17.0967 COOR>REMARK E-CDIH_restraints: 0.228751 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.740302E-02 COOR>REMARK RMS-CDIH_restraints: 0.175432 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 0 13 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:12-Jan-04 08:19:10 created by user: COOR>ATOM 1 HA GLU 1 1.967 -0.979 -1.691 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.520 1.044 -2.217 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 14.734000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -12.460000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 25.737000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -24.047000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.108000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.174000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1589(MAXA= 36000) NBOND= 1600(MAXB= 36000) NTHETA= 2926(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2237(MAXA= 36000) NBOND= 2032(MAXB= 36000) NTHETA= 3142(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1685(MAXA= 36000) NBOND= 1664(MAXB= 36000) NTHETA= 2958(MAXT= 36000) NGRP= 136(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2333(MAXA= 36000) NBOND= 2096(MAXB= 36000) NTHETA= 3174(MAXT= 36000) NGRP= 352(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1706(MAXA= 36000) NBOND= 1678(MAXB= 36000) NTHETA= 2965(MAXT= 36000) NGRP= 143(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= 2354(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 3181(MAXT= 36000) NGRP= 359(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= 1706(MAXA= 36000) NBOND= 1678(MAXB= 36000) NTHETA= 2965(MAXT= 36000) NGRP= 143(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= 2354(MAXA= 36000) NBOND= 2110(MAXB= 36000) NTHETA= 3181(MAXT= 36000) NGRP= 359(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= 1745(MAXA= 36000) NBOND= 1704(MAXB= 36000) NTHETA= 2978(MAXT= 36000) NGRP= 156(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= 2393(MAXA= 36000) NBOND= 2136(MAXB= 36000) NTHETA= 3194(MAXT= 36000) NGRP= 372(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= 1946(MAXA= 36000) NBOND= 1838(MAXB= 36000) NTHETA= 3045(MAXT= 36000) NGRP= 223(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= 2594(MAXA= 36000) NBOND= 2270(MAXB= 36000) NTHETA= 3261(MAXT= 36000) NGRP= 439(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= 2105(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 276(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= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(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= 2105(MAXA= 36000) NBOND= 1944(MAXB= 36000) NTHETA= 3098(MAXT= 36000) NGRP= 276(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= 2753(MAXA= 36000) NBOND= 2376(MAXB= 36000) NTHETA= 3314(MAXT= 36000) NGRP= 492(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= 2123(MAXA= 36000) NBOND= 1956(MAXB= 36000) NTHETA= 3104(MAXT= 36000) NGRP= 282(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= 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) 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= 2534(MAXA= 36000) NBOND= 2230(MAXB= 36000) NTHETA= 3241(MAXT= 36000) NGRP= 419(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= 3182(MAXA= 36000) NBOND= 2662(MAXB= 36000) NTHETA= 3457(MAXT= 36000) NGRP= 635(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= 2600(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 441(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= 3248(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 657(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= 2600(MAXA= 36000) NBOND= 2274(MAXB= 36000) NTHETA= 3263(MAXT= 36000) NGRP= 441(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= 3248(MAXA= 36000) NBOND= 2706(MAXB= 36000) NTHETA= 3479(MAXT= 36000) NGRP= 657(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= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(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= 3257(MAXA= 36000) NBOND= 2712(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 660(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= 2696(MAXA= 36000) NBOND= 2338(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 473(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= 3344(MAXA= 36000) NBOND= 2770(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 689(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= 2720(MAXA= 36000) NBOND= 2354(MAXB= 36000) NTHETA= 3303(MAXT= 36000) NGRP= 481(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= 3368(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2744(MAXA= 36000) NBOND= 2370(MAXB= 36000) NTHETA= 3311(MAXT= 36000) NGRP= 489(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= 3392(MAXA= 36000) NBOND= 2802(MAXB= 36000) NTHETA= 3527(MAXT= 36000) NGRP= 705(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= 2951(MAXA= 36000) NBOND= 2508(MAXB= 36000) NTHETA= 3380(MAXT= 36000) NGRP= 558(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= 3599(MAXA= 36000) NBOND= 2940(MAXB= 36000) NTHETA= 3596(MAXT= 36000) NGRP= 774(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= 3071(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 598(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= 3719(MAXA= 36000) NBOND= 3020(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 814(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= 3071(MAXA= 36000) NBOND= 2588(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 598(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= 3719(MAXA= 36000) NBOND= 3020(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 814(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= 3296(MAXA= 36000) NBOND= 2738(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 673(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= 3944(MAXA= 36000) NBOND= 3170(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 889(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= 3377(MAXA= 36000) NBOND= 2792(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 700(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= 4025(MAXA= 36000) NBOND= 3224(MAXB= 36000) NTHETA= 3738(MAXT= 36000) NGRP= 916(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= 3614(MAXA= 36000) NBOND= 2950(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 779(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= 4262(MAXA= 36000) NBOND= 3382(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 995(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= 3713(MAXA= 36000) NBOND= 3016(MAXB= 36000) NTHETA= 3634(MAXT= 36000) NGRP= 812(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= 4361(MAXA= 36000) NBOND= 3448(MAXB= 36000) NTHETA= 3850(MAXT= 36000) NGRP= 1028(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= 3932(MAXA= 36000) NBOND= 3162(MAXB= 36000) NTHETA= 3707(MAXT= 36000) NGRP= 885(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= 4580(MAXA= 36000) NBOND= 3594(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 1101(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= 4103(MAXA= 36000) NBOND= 3276(MAXB= 36000) NTHETA= 3764(MAXT= 36000) NGRP= 942(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4751(MAXA= 36000) NBOND= 3708(MAXB= 36000) NTHETA= 3980(MAXT= 36000) NGRP= 1158(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= 4190(MAXA= 36000) NBOND= 3334(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 971(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= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4190(MAXA= 36000) NBOND= 3334(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 971(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= 4838(MAXA= 36000) NBOND= 3766(MAXB= 36000) NTHETA= 4009(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4253(MAXA= 36000) NBOND= 3376(MAXB= 36000) NTHETA= 3814(MAXT= 36000) NGRP= 992(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= 4901(MAXA= 36000) NBOND= 3808(MAXB= 36000) NTHETA= 4030(MAXT= 36000) NGRP= 1208(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= 4388(MAXA= 36000) NBOND= 3466(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 1037(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= 5036(MAXA= 36000) NBOND= 3898(MAXB= 36000) NTHETA= 4075(MAXT= 36000) NGRP= 1253(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= 4412(MAXA= 36000) NBOND= 3482(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 1045(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= 5060(MAXA= 36000) NBOND= 3914(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1261(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= 4412(MAXA= 36000) NBOND= 3482(MAXB= 36000) NTHETA= 3867(MAXT= 36000) NGRP= 1045(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= 5060(MAXA= 36000) NBOND= 3914(MAXB= 36000) NTHETA= 4083(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4424(MAXA= 36000) NBOND= 3490(MAXB= 36000) NTHETA= 3871(MAXT= 36000) NGRP= 1049(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5072(MAXA= 36000) NBOND= 3922(MAXB= 36000) NTHETA= 4087(MAXT= 36000) NGRP= 1265(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4433(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 1052(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= 5081(MAXA= 36000) NBOND= 3928(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1268(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= 4433(MAXA= 36000) NBOND= 3496(MAXB= 36000) NTHETA= 3874(MAXT= 36000) NGRP= 1052(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= 5081(MAXA= 36000) NBOND= 3928(MAXB= 36000) NTHETA= 4090(MAXT= 36000) NGRP= 1268(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= 4475(MAXA= 36000) NBOND= 3524(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 1066(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= 5123(MAXA= 36000) NBOND= 3956(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1282(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= 4610(MAXA= 36000) NBOND= 3614(MAXB= 36000) NTHETA= 3933(MAXT= 36000) NGRP= 1111(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= 5258(MAXA= 36000) NBOND= 4046(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 1327(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= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(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= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(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= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(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= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(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= 4697(MAXA= 36000) NBOND= 3672(MAXB= 36000) NTHETA= 3962(MAXT= 36000) NGRP= 1140(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= 5345(MAXA= 36000) NBOND= 4104(MAXB= 36000) NTHETA= 4178(MAXT= 36000) NGRP= 1356(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= 4742(MAXA= 36000) NBOND= 3702(MAXB= 36000) NTHETA= 3977(MAXT= 36000) NGRP= 1155(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= 5390(MAXA= 36000) NBOND= 4134(MAXB= 36000) NTHETA= 4193(MAXT= 36000) NGRP= 1371(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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= 5429(MAXA= 36000) NBOND= 4160(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1384(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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= 4781(MAXA= 36000) NBOND= 3728(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1168(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 4781 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/lytle/at3g01050/valid/c168c2/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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 9 and name HB# ) (resid 10 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.560 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.360 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.130 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.900 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.430 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.940 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.280 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 8.060 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.900 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HN ) (resid 57 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.620 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 59 and name HN ) (resid 59 and name HG1# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.570 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.100 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.470 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.540 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.810 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 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 4781 SELRPN: 3 atoms have been selected out of 4781 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.730 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.250 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.980 SELRPN: 2 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 1 atoms have been selected out of 4781 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4781 SELRPN: 2 atoms have been selected out of 4781 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 4781 SELRPN: 2 atoms have been selected out of 4781 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/lytle/at3g01050/valid/c168c2/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4781 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 4781 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4781 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4781 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4781 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3195 atoms have been selected out of 4781 SELRPN: 3195 atoms have been selected out of 4781 SELRPN: 3195 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4781 SELRPN: 1586 atoms have been selected out of 4781 SELRPN: 1586 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9585 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12190 exclusions, 4145 interactions(1-4) and 8045 GB exclusions NBONDS: found 462928 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8905.344 grad(E)=18.334 E(BOND)=394.171 E(ANGL)=145.029 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=910.046 E(ELEC)=-11083.198 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8993.023 grad(E)=17.347 E(BOND)=399.222 E(ANGL)=152.201 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=901.236 E(ELEC)=-11174.290 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9109.095 grad(E)=17.033 E(BOND)=479.315 E(ANGL)=263.229 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=875.412 E(ELEC)=-11455.658 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9257.261 grad(E)=16.301 E(BOND)=593.839 E(ANGL)=193.011 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=853.143 E(ELEC)=-11625.862 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9315.937 grad(E)=16.499 E(BOND)=791.030 E(ANGL)=152.982 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=830.273 E(ELEC)=-11818.830 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9511.016 grad(E)=16.260 E(BOND)=824.553 E(ANGL)=154.816 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=828.401 E(ELEC)=-12047.394 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9647.420 grad(E)=17.319 E(BOND)=1094.470 E(ANGL)=171.484 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=837.506 E(ELEC)=-12479.487 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0012 ----------------------- | Etotal =-9802.811 grad(E)=21.957 E(BOND)=1567.919 E(ANGL)=347.134 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=850.442 E(ELEC)=-13296.914 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0004 ----------------------- | Etotal =-9885.178 grad(E)=18.885 E(BOND)=1347.378 E(ANGL)=220.844 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=836.479 E(ELEC)=-13018.487 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-10212.039 grad(E)=16.932 E(BOND)=1120.226 E(ANGL)=160.180 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=840.513 E(ELEC)=-13061.565 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0003 ----------------------- | Etotal =-10334.066 grad(E)=17.433 E(BOND)=1000.458 E(ANGL)=171.320 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=859.309 E(ELEC)=-13093.760 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-10496.043 grad(E)=17.473 E(BOND)=760.911 E(ANGL)=263.302 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=880.992 E(ELEC)=-13129.857 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10512.299 grad(E)=16.591 E(BOND)=804.898 E(ANGL)=201.177 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=874.907 E(ELEC)=-13121.888 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-10609.181 grad(E)=15.987 E(BOND)=592.955 E(ANGL)=177.300 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=895.442 E(ELEC)=-13003.485 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-10610.782 grad(E)=16.048 E(BOND)=569.960 E(ANGL)=178.246 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=898.641 E(ELEC)=-12986.237 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-10655.913 grad(E)=16.112 E(BOND)=537.300 E(ANGL)=164.092 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=889.113 E(ELEC)=-12975.025 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-10663.892 grad(E)=16.562 E(BOND)=521.988 E(ANGL)=169.789 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=883.674 E(ELEC)=-12967.950 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-10761.603 grad(E)=16.381 E(BOND)=551.748 E(ANGL)=166.743 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=865.229 E(ELEC)=-13073.931 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463162 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0015 ----------------------- | Etotal =-10916.698 grad(E)=17.898 E(BOND)=883.291 E(ANGL)=249.542 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=817.303 E(ELEC)=-13595.441 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0004 ----------------------- | Etotal =-10942.423 grad(E)=16.856 E(BOND)=764.558 E(ANGL)=201.305 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=823.307 E(ELEC)=-13460.201 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0011 ----------------------- | Etotal =-10913.014 grad(E)=19.836 E(BOND)=1114.932 E(ANGL)=292.724 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=827.637 E(ELEC)=-13876.914 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11053.173 grad(E)=16.679 E(BOND)=872.775 E(ANGL)=178.830 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=816.967 E(ELEC)=-13650.352 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-11161.381 grad(E)=16.226 E(BOND)=828.891 E(ANGL)=167.392 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=827.161 E(ELEC)=-13713.433 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11161.446 grad(E)=16.251 E(BOND)=829.037 E(ANGL)=168.387 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=827.515 E(ELEC)=-13714.992 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-11220.559 grad(E)=16.116 E(BOND)=714.410 E(ANGL)=160.069 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=834.298 E(ELEC)=-13657.943 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11220.738 grad(E)=16.155 E(BOND)=709.809 E(ANGL)=160.725 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=834.750 E(ELEC)=-13654.629 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-11267.682 grad(E)=15.933 E(BOND)=603.762 E(ANGL)=173.694 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=822.975 E(ELEC)=-13596.720 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11267.683 grad(E)=15.934 E(BOND)=603.446 E(ANGL)=173.824 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=822.930 E(ELEC)=-13596.491 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-11310.081 grad(E)=15.890 E(BOND)=628.409 E(ANGL)=180.323 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=819.728 E(ELEC)=-13667.148 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0014 ----------------------- | Etotal =-11352.372 grad(E)=16.646 E(BOND)=736.357 E(ANGL)=225.184 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=814.579 E(ELEC)=-13857.099 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-11435.065 grad(E)=16.670 E(BOND)=727.265 E(ANGL)=177.021 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=813.881 E(ELEC)=-13881.839 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11435.342 grad(E)=16.594 E(BOND)=726.165 E(ANGL)=176.625 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=813.733 E(ELEC)=-13880.472 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-11534.615 grad(E)=16.270 E(BOND)=675.332 E(ANGL)=169.513 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=831.501 E(ELEC)=-13939.568 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-11538.695 grad(E)=16.529 E(BOND)=671.128 E(ANGL)=179.105 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=836.575 E(ELEC)=-13954.110 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-11622.639 grad(E)=16.523 E(BOND)=707.269 E(ANGL)=198.171 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=878.471 E(ELEC)=-14135.156 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-11628.337 grad(E)=16.187 E(BOND)=690.148 E(ANGL)=183.251 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=869.150 E(ELEC)=-14099.493 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-11691.301 grad(E)=16.037 E(BOND)=678.763 E(ANGL)=178.596 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=876.818 E(ELEC)=-14154.085 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463645 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-11713.500 grad(E)=16.301 E(BOND)=692.192 E(ANGL)=189.397 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=886.236 E(ELEC)=-14209.934 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-11665.889 grad(E)=17.635 E(BOND)=754.198 E(ANGL)=224.142 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=887.895 E(ELEC)=-14260.731 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11746.871 grad(E)=15.939 E(BOND)=697.505 E(ANGL)=170.463 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=886.303 E(ELEC)=-14229.749 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4781 X-PLOR> vector do (refx=x) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1844 atoms have been selected out of 4781 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4781 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4781 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4781 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4781 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4781 SELRPN: 0 atoms have been selected out of 4781 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14343 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12190 exclusions, 4145 interactions(1-4) and 8045 GB exclusions NBONDS: found 463668 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 =-11746.871 grad(E)=15.939 E(BOND)=697.505 E(ANGL)=170.463 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=886.303 E(ELEC)=-14229.749 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11741.689 grad(E)=15.588 E(BOND)=683.490 E(ANGL)=169.685 | | E(DIHE)=706.908 E(IMPR)=25.300 E(VDW )=885.495 E(ELEC)=-14229.854 | | E(HARM)=0.000 E(CDIH)=0.224 E(NCS )=0.000 E(NOE )=17.062 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.988 grad(E)=15.859 E(BOND)=694.824 E(ANGL)=170.314 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.150 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11746.980 grad(E)=15.936 E(BOND)=697.408 E(ANGL)=170.458 | | E(DIHE)=706.953 E(IMPR)=4.329 E(VDW )=886.297 E(ELEC)=-14229.750 | | E(HARM)=0.000 E(CDIH)=0.229 E(NCS )=0.000 E(NOE )=17.096 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11748.435 grad(E)=15.906 E(BOND)=696.115 E(ANGL)=170.386 | | E(DIHE)=706.949 E(IMPR)=4.331 E(VDW )=886.223 E(ELEC)=-14229.760 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.161 grad(E)=15.890 E(BOND)=695.469 E(ANGL)=170.350 | | E(DIHE)=706.946 E(IMPR)=4.331 E(VDW )=886.186 E(ELEC)=-14229.764 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.524 grad(E)=15.883 E(BOND)=695.146 E(ANGL)=170.332 | | E(DIHE)=706.945 E(IMPR)=4.332 E(VDW )=886.168 E(ELEC)=-14229.767 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.705 grad(E)=15.879 E(BOND)=694.985 E(ANGL)=170.323 | | E(DIHE)=706.945 E(IMPR)=4.332 E(VDW )=886.159 E(ELEC)=-14229.768 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.796 grad(E)=15.877 E(BOND)=694.904 E(ANGL)=170.319 | | E(DIHE)=706.945 E(IMPR)=4.332 E(VDW )=886.154 E(ELEC)=-14229.768 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.841 grad(E)=15.876 E(BOND)=694.864 E(ANGL)=170.317 | | E(DIHE)=706.945 E(IMPR)=4.332 E(VDW )=886.152 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.966 grad(E)=15.860 E(BOND)=694.844 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.841 grad(E)=15.876 E(BOND)=694.864 E(ANGL)=170.317 | | E(DIHE)=706.945 E(IMPR)=4.332 E(VDW )=886.152 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.852 grad(E)=15.876 E(BOND)=694.854 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.858 grad(E)=15.876 E(BOND)=694.849 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.861 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.845 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.861 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.861 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.875 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14343 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11744.604 grad(E)=15.526 E(BOND)=680.893 E(ANGL)=169.540 | | E(DIHE)=706.900 E(IMPR)=25.316 E(VDW )=885.341 E(ELEC)=-14229.874 | | E(HARM)=0.000 E(CDIH)=0.224 E(NCS )=0.000 E(NOE )=17.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11731.941 grad(E)=15.797 E(BOND)=692.188 E(ANGL)=170.168 | | E(DIHE)=706.936 E(IMPR)=25.246 E(VDW )=885.998 E(ELEC)=-14229.789 | | E(HARM)=0.000 E(CDIH)=0.227 E(NCS )=0.000 E(NOE )=17.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11729.071 grad(E)=15.858 E(BOND)=694.750 E(ANGL)=170.310 | | E(DIHE)=706.944 E(IMPR)=25.231 E(VDW )=886.145 E(ELEC)=-14229.770 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11728.964 grad(E)=15.860 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=25.230 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4781 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4781 atoms have been selected out of 4781 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1844 atoms have been selected out of 4781 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58524 1.42082 21.80835 velocity [A/ps] : 0.00896 -0.01184 -0.01553 ang. mom. [amu A/ps] : 9442.17179 88697.46877 -2039.94895 kin. ener. [Kcal/mol] : 0.13190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58524 1.42082 21.80835 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)=-10355.699 E(kin)=1394.163 temperature=97.828 | | Etotal =-11749.862 grad(E)=15.876 E(BOND)=694.846 E(ANGL)=170.316 | | E(DIHE)=706.944 E(IMPR)=4.332 E(VDW )=886.151 E(ELEC)=-14229.769 | | E(HARM)=0.000 E(CDIH)=0.228 E(NCS )=0.000 E(NOE )=17.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10260.443 E(kin)=1501.636 temperature=105.370 | | Etotal =-11762.079 grad(E)=15.546 E(BOND)=706.516 E(ANGL)=411.241 | | E(DIHE)=688.955 E(IMPR)=52.287 E(VDW )=661.965 E(ELEC)=-14867.855 | | E(HARM)=568.508 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=14.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10180.698 E(kin)=1421.503 temperature=99.747 | | Etotal =-11602.201 grad(E)=16.089 E(BOND)=676.569 E(ANGL)=359.275 | | E(DIHE)=694.812 E(IMPR)=52.203 E(VDW )=673.814 E(ELEC)=-14557.453 | | E(HARM)=486.440 E(CDIH)=2.619 E(NCS )=0.000 E(NOE )=9.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.674 E(kin)=106.394 temperature=7.466 | | Etotal =116.992 grad(E)=1.349 E(BOND)=62.001 E(ANGL)=54.804 | | E(DIHE)=5.454 E(IMPR)=7.958 E(VDW )=67.131 E(ELEC)=201.361 | | E(HARM)=217.233 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=3.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10599.842 E(kin)=1434.489 temperature=100.658 | | Etotal =-12034.331 grad(E)=15.815 E(BOND)=614.993 E(ANGL)=455.946 | | E(DIHE)=681.091 E(IMPR)=85.915 E(VDW )=660.222 E(ELEC)=-15170.280 | | E(HARM)=618.122 E(CDIH)=2.358 E(NCS )=0.000 E(NOE )=17.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10451.364 E(kin)=1481.236 temperature=103.938 | | Etotal =-11932.599 grad(E)=15.258 E(BOND)=652.728 E(ANGL)=432.055 | | E(DIHE)=684.764 E(IMPR)=70.647 E(VDW )=661.974 E(ELEC)=-15077.752 | | E(HARM)=625.333 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=14.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=94.443 E(kin)=66.468 temperature=4.664 | | Etotal =105.197 grad(E)=1.155 E(BOND)=54.137 E(ANGL)=30.003 | | E(DIHE)=2.329 E(IMPR)=8.262 E(VDW )=6.302 E(ELEC)=102.462 | | E(HARM)=21.980 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=2.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10316.031 E(kin)=1451.369 temperature=101.842 | | Etotal =-11767.400 grad(E)=15.673 E(BOND)=664.648 E(ANGL)=395.665 | | E(DIHE)=689.788 E(IMPR)=61.425 E(VDW )=667.894 E(ELEC)=-14817.603 | | E(HARM)=555.887 E(CDIH)=3.093 E(NCS )=0.000 E(NOE )=11.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.883 E(kin)=93.600 temperature=6.568 | | Etotal =199.167 grad(E)=1.323 E(BOND)=59.410 E(ANGL)=57.237 | | E(DIHE)=6.544 E(IMPR)=12.282 E(VDW )=48.044 E(ELEC)=305.287 | | E(HARM)=169.291 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=4.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10685.061 E(kin)=1504.632 temperature=105.580 | | Etotal =-12189.693 grad(E)=13.719 E(BOND)=597.323 E(ANGL)=364.157 | | E(DIHE)=685.595 E(IMPR)=69.246 E(VDW )=680.350 E(ELEC)=-15134.087 | | E(HARM)=535.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=11.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10639.510 E(kin)=1439.847 temperature=101.034 | | Etotal =-12079.357 grad(E)=14.706 E(BOND)=625.548 E(ANGL)=408.150 | | E(DIHE)=683.928 E(IMPR)=86.036 E(VDW )=681.721 E(ELEC)=-15133.879 | | E(HARM)=553.727 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=12.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.423 E(kin)=50.373 temperature=3.535 | | Etotal =55.438 grad(E)=0.857 E(BOND)=41.486 E(ANGL)=23.799 | | E(DIHE)=3.002 E(IMPR)=11.865 E(VDW )=5.836 E(ELEC)=27.120 | | E(HARM)=30.976 E(CDIH)=0.962 E(NCS )=0.000 E(NOE )=2.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10423.857 E(kin)=1447.528 temperature=101.573 | | Etotal =-11871.386 grad(E)=15.351 E(BOND)=651.615 E(ANGL)=399.827 | | E(DIHE)=687.835 E(IMPR)=69.629 E(VDW )=672.503 E(ELEC)=-14923.028 | | E(HARM)=555.167 E(CDIH)=2.991 E(NCS )=0.000 E(NOE )=12.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=201.153 E(kin)=81.951 temperature=5.750 | | Etotal =221.575 grad(E)=1.272 E(BOND)=57.153 E(ANGL)=49.066 | | E(DIHE)=6.260 E(IMPR)=16.796 E(VDW )=39.908 E(ELEC)=290.874 | | E(HARM)=139.381 E(CDIH)=1.140 E(NCS )=0.000 E(NOE )=3.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10697.598 E(kin)=1386.851 temperature=97.315 | | Etotal =-12084.449 grad(E)=14.572 E(BOND)=679.739 E(ANGL)=388.138 | | E(DIHE)=689.849 E(IMPR)=54.348 E(VDW )=650.845 E(ELEC)=-15128.089 | | E(HARM)=565.600 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=12.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10706.535 E(kin)=1425.865 temperature=100.053 | | Etotal =-12132.400 grad(E)=14.488 E(BOND)=619.848 E(ANGL)=368.142 | | E(DIHE)=686.463 E(IMPR)=64.569 E(VDW )=656.041 E(ELEC)=-15089.663 | | E(HARM)=548.929 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=10.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.113 E(kin)=43.881 temperature=3.079 | | Etotal =43.233 grad(E)=0.682 E(BOND)=41.711 E(ANGL)=22.156 | | E(DIHE)=2.951 E(IMPR)=4.517 E(VDW )=7.927 E(ELEC)=20.770 | | E(HARM)=9.707 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=0.541 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10494.527 E(kin)=1442.113 temperature=101.193 | | Etotal =-11936.639 grad(E)=15.135 E(BOND)=643.673 E(ANGL)=391.905 | | E(DIHE)=687.492 E(IMPR)=68.364 E(VDW )=668.387 E(ELEC)=-14964.687 | | E(HARM)=553.607 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=11.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=212.993 E(kin)=74.875 temperature=5.254 | | Etotal =223.747 grad(E)=1.213 E(BOND)=55.444 E(ANGL)=46.006 | | E(DIHE)=5.650 E(IMPR)=14.882 E(VDW )=35.510 E(ELEC)=262.240 | | E(HARM)=120.835 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=3.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58242 1.42147 21.81028 velocity [A/ps] : 0.00705 -0.00228 0.05040 ang. mom. [amu A/ps] : -46588.35481 51778.49260 -57033.43350 kin. ener. [Kcal/mol] : 0.74128 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: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1844 atoms have been selected out of 4781 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58242 1.42147 21.81028 velocity [A/ps] : 0.03784 0.00314 0.01375 ang. mom. [amu A/ps] : -68651.23212 -14441.80614 -73743.12881 kin. ener. [Kcal/mol] : 0.46599 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58242 1.42147 21.81028 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)=-9782.641 E(kin)=2867.408 temperature=201.206 | | Etotal =-12650.049 grad(E)=14.379 E(BOND)=679.739 E(ANGL)=388.138 | | E(DIHE)=689.849 E(IMPR)=54.348 E(VDW )=650.845 E(ELEC)=-15128.089 | | E(HARM)=0.000 E(CDIH)=2.794 E(NCS )=0.000 E(NOE )=12.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8037.879 E(kin)=2708.171 temperature=190.032 | | Etotal =-10746.050 grad(E)=23.284 E(BOND)=1185.904 E(ANGL)=799.895 | | E(DIHE)=674.534 E(IMPR)=76.110 E(VDW )=618.780 E(ELEC)=-15103.894 | | E(HARM)=986.283 E(CDIH)=2.970 E(NCS )=0.000 E(NOE )=13.369 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8708.446 E(kin)=2567.816 temperature=180.183 | | Etotal =-11276.262 grad(E)=21.031 E(BOND)=1000.188 E(ANGL)=666.552 | | E(DIHE)=679.810 E(IMPR)=69.836 E(VDW )=664.151 E(ELEC)=-15135.371 | | E(HARM)=760.225 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=13.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=570.988 E(kin)=196.249 temperature=13.771 | | Etotal =480.153 grad(E)=2.156 E(BOND)=112.949 E(ANGL)=98.457 | | E(DIHE)=3.875 E(IMPR)=6.547 E(VDW )=26.604 E(ELEC)=39.060 | | E(HARM)=345.542 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=3.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8132.243 E(kin)=2789.347 temperature=195.728 | | Etotal =-10921.590 grad(E)=23.849 E(BOND)=1050.324 E(ANGL)=838.145 | | E(DIHE)=671.881 E(IMPR)=85.951 E(VDW )=711.497 E(ELEC)=-15248.103 | | E(HARM)=951.361 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=13.519 | | 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)=-8082.162 E(kin)=2870.078 temperature=201.393 | | Etotal =-10952.239 grad(E)=22.303 E(BOND)=1063.675 E(ANGL)=768.074 | | E(DIHE)=673.835 E(IMPR)=81.707 E(VDW )=642.757 E(ELEC)=-15118.915 | | E(HARM)=920.155 E(CDIH)=3.978 E(NCS )=0.000 E(NOE )=12.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.990 E(kin)=115.203 temperature=8.084 | | Etotal =113.203 grad(E)=1.266 E(BOND)=73.471 E(ANGL)=70.264 | | E(DIHE)=1.551 E(IMPR)=5.253 E(VDW )=24.206 E(ELEC)=68.350 | | E(HARM)=23.292 E(CDIH)=1.274 E(NCS )=0.000 E(NOE )=1.550 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-8395.304 E(kin)=2718.947 temperature=190.788 | | Etotal =-11114.251 grad(E)=21.667 E(BOND)=1031.932 E(ANGL)=717.313 | | E(DIHE)=676.823 E(IMPR)=75.772 E(VDW )=653.454 E(ELEC)=-15127.143 | | E(HARM)=840.190 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=13.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=511.363 E(kin)=220.756 temperature=15.490 | | Etotal =384.615 grad(E)=1.879 E(BOND)=100.426 E(ANGL)=99.459 | | E(DIHE)=4.199 E(IMPR)=8.394 E(VDW )=27.591 E(ELEC)=56.270 | | E(HARM)=257.615 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=2.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8118.933 E(kin)=2891.765 temperature=202.915 | | Etotal =-11010.698 grad(E)=21.632 E(BOND)=1057.663 E(ANGL)=718.964 | | E(DIHE)=684.663 E(IMPR)=83.429 E(VDW )=633.379 E(ELEC)=-15069.789 | | E(HARM)=860.298 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=15.793 | | 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)=-8145.651 E(kin)=2849.176 temperature=199.926 | | Etotal =-10994.826 grad(E)=22.145 E(BOND)=1059.325 E(ANGL)=756.327 | | E(DIHE)=676.414 E(IMPR)=85.611 E(VDW )=672.979 E(ELEC)=-15146.614 | | E(HARM)=877.497 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=18.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.527 E(kin)=106.911 temperature=7.502 | | Etotal =106.474 grad(E)=1.346 E(BOND)=67.536 E(ANGL)=57.527 | | E(DIHE)=3.837 E(IMPR)=1.384 E(VDW )=34.186 E(ELEC)=75.354 | | E(HARM)=35.358 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=1.286 | | 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)=-8312.086 E(kin)=2762.356 temperature=193.834 | | Etotal =-11074.443 grad(E)=21.826 E(BOND)=1041.063 E(ANGL)=730.318 | | E(DIHE)=676.686 E(IMPR)=79.052 E(VDW )=659.962 E(ELEC)=-15133.634 | | E(HARM)=852.626 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=14.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=433.957 E(kin)=200.169 temperature=14.046 | | Etotal =324.911 grad(E)=1.734 E(BOND)=91.710 E(ANGL)=89.644 | | E(DIHE)=4.087 E(IMPR)=8.314 E(VDW )=31.334 E(ELEC)=63.937 | | E(HARM)=212.060 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=3.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8180.099 E(kin)=2846.443 temperature=199.734 | | Etotal =-11026.541 grad(E)=22.077 E(BOND)=1102.561 E(ANGL)=623.129 | | E(DIHE)=692.561 E(IMPR)=69.429 E(VDW )=690.248 E(ELEC)=-15010.760 | | E(HARM)=786.723 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=15.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8149.958 E(kin)=2861.733 temperature=200.807 | | Etotal =-11011.691 grad(E)=22.162 E(BOND)=1056.596 E(ANGL)=723.209 | | E(DIHE)=689.192 E(IMPR)=77.250 E(VDW )=639.010 E(ELEC)=-15065.394 | | E(HARM)=847.938 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=15.244 | | 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)=17.728 E(kin)=65.894 temperature=4.624 | | Etotal =64.455 grad(E)=0.686 E(BOND)=49.995 E(ANGL)=46.889 | | E(DIHE)=1.747 E(IMPR)=3.349 E(VDW )=20.343 E(ELEC)=22.719 | | E(HARM)=25.618 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=3.040 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8271.554 E(kin)=2787.200 temperature=195.577 | | Etotal =-11058.755 grad(E)=21.910 E(BOND)=1044.946 E(ANGL)=728.540 | | E(DIHE)=679.813 E(IMPR)=78.601 E(VDW )=654.724 E(ELEC)=-15116.574 | | E(HARM)=851.454 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=14.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=382.421 E(kin)=181.626 temperature=12.745 | | Etotal =284.521 grad(E)=1.547 E(BOND)=83.535 E(ANGL)=81.155 | | E(DIHE)=6.528 E(IMPR)=7.433 E(VDW )=30.366 E(ELEC)=63.781 | | E(HARM)=184.107 E(CDIH)=1.323 E(NCS )=0.000 E(NOE )=3.261 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58145 1.41975 21.81134 velocity [A/ps] : 0.03301 0.02640 -0.02489 ang. mom. [amu A/ps] :-133725.42104 83286.39843-196328.82354 kin. ener. [Kcal/mol] : 0.68733 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: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1844 atoms have been selected out of 4781 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58145 1.41975 21.81134 velocity [A/ps] : -0.00837 0.01043 -0.02367 ang. mom. [amu A/ps] : -48434.22013-155487.00550 57246.12095 kin. ener. [Kcal/mol] : 0.21110 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58145 1.41975 21.81134 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)=-7376.323 E(kin)=4436.942 temperature=311.339 | | Etotal =-11813.265 grad(E)=21.712 E(BOND)=1102.561 E(ANGL)=623.129 | | E(DIHE)=692.561 E(IMPR)=69.429 E(VDW )=690.248 E(ELEC)=-15010.760 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=15.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5334.603 E(kin)=4069.951 temperature=285.588 | | Etotal =-9404.554 grad(E)=29.774 E(BOND)=1707.125 E(ANGL)=1186.794 | | E(DIHE)=689.124 E(IMPR)=94.835 E(VDW )=582.346 E(ELEC)=-14968.554 | | E(HARM)=1285.953 E(CDIH)=3.464 E(NCS )=0.000 E(NOE )=14.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6191.157 E(kin)=3938.705 temperature=276.378 | | Etotal =-10129.861 grad(E)=27.343 E(BOND)=1469.082 E(ANGL)=1005.467 | | E(DIHE)=688.059 E(IMPR)=84.311 E(VDW )=667.178 E(ELEC)=-15083.564 | | E(HARM)=1014.278 E(CDIH)=6.176 E(NCS )=0.000 E(NOE )=19.151 | | 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 50 steps ----------------------- | E(kin)+E(total)=696.234 E(kin)=200.679 temperature=14.082 | | Etotal =621.072 grad(E)=1.776 E(BOND)=118.415 E(ANGL)=125.438 | | E(DIHE)=3.868 E(IMPR)=8.225 E(VDW )=58.502 E(ELEC)=82.351 | | E(HARM)=453.258 E(CDIH)=2.797 E(NCS )=0.000 E(NOE )=4.326 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5401.036 E(kin)=4216.221 temperature=295.851 | | Etotal =-9617.257 grad(E)=29.367 E(BOND)=1528.441 E(ANGL)=1185.452 | | E(DIHE)=688.765 E(IMPR)=98.055 E(VDW )=759.179 E(ELEC)=-15151.968 | | E(HARM)=1243.283 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=27.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5366.331 E(kin)=4290.519 temperature=301.065 | | Etotal =-9656.850 grad(E)=28.690 E(BOND)=1571.388 E(ANGL)=1120.023 | | E(DIHE)=689.562 E(IMPR)=101.598 E(VDW )=670.648 E(ELEC)=-15048.683 | | E(HARM)=1210.380 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=21.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.221 E(kin)=108.699 temperature=7.627 | | Etotal =107.243 grad(E)=1.018 E(BOND)=72.938 E(ANGL)=68.345 | | E(DIHE)=2.400 E(IMPR)=4.638 E(VDW )=57.875 E(ELEC)=96.799 | | E(HARM)=29.364 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5778.744 E(kin)=4114.612 temperature=288.722 | | Etotal =-9893.356 grad(E)=28.016 E(BOND)=1520.235 E(ANGL)=1062.745 | | E(DIHE)=688.811 E(IMPR)=92.955 E(VDW )=668.913 E(ELEC)=-15066.123 | | E(HARM)=1112.329 E(CDIH)=6.624 E(NCS )=0.000 E(NOE )=20.156 | | 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 100 steps ----------------------- | E(kin)+E(total)=642.559 E(kin)=238.720 temperature=16.751 | | Etotal =504.530 grad(E)=1.597 E(BOND)=110.850 E(ANGL)=116.119 | | E(DIHE)=3.306 E(IMPR)=10.922 E(VDW )=58.215 E(ELEC)=91.542 | | E(HARM)=335.807 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465084 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5322.280 E(kin)=4295.743 temperature=301.432 | | Etotal =-9618.023 grad(E)=28.413 E(BOND)=1537.154 E(ANGL)=1059.920 | | E(DIHE)=694.345 E(IMPR)=81.179 E(VDW )=648.543 E(ELEC)=-14843.241 | | E(HARM)=1176.555 E(CDIH)=9.177 E(NCS )=0.000 E(NOE )=18.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5358.661 E(kin)=4263.446 temperature=299.165 | | Etotal =-9622.107 grad(E)=28.582 E(BOND)=1554.298 E(ANGL)=1117.388 | | E(DIHE)=692.692 E(IMPR)=89.298 E(VDW )=676.115 E(ELEC)=-14951.598 | | E(HARM)=1175.854 E(CDIH)=6.412 E(NCS )=0.000 E(NOE )=17.434 | | 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)=22.559 E(kin)=80.376 temperature=5.640 | | Etotal =80.304 grad(E)=0.725 E(BOND)=60.118 E(ANGL)=49.713 | | E(DIHE)=2.201 E(IMPR)=7.802 E(VDW )=43.063 E(ELEC)=97.717 | | E(HARM)=27.220 E(CDIH)=1.924 E(NCS )=0.000 E(NOE )=3.407 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5638.716 E(kin)=4164.223 temperature=292.203 | | Etotal =-9802.940 grad(E)=28.205 E(BOND)=1531.589 E(ANGL)=1080.959 | | E(DIHE)=690.105 E(IMPR)=91.736 E(VDW )=671.313 E(ELEC)=-15027.948 | | E(HARM)=1133.504 E(CDIH)=6.554 E(NCS )=0.000 E(NOE )=19.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=560.928 E(kin)=212.291 temperature=14.896 | | Etotal =433.820 grad(E)=1.395 E(BOND)=98.256 E(ANGL)=102.354 | | E(DIHE)=3.499 E(IMPR)=10.138 E(VDW )=53.749 E(ELEC)=108.093 | | E(HARM)=276.263 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=4.511 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5472.029 E(kin)=4264.881 temperature=299.266 | | Etotal =-9736.910 grad(E)=28.577 E(BOND)=1643.356 E(ANGL)=1053.643 | | E(DIHE)=701.841 E(IMPR)=76.248 E(VDW )=776.986 E(ELEC)=-15095.236 | | E(HARM)=1080.164 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=22.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5374.422 E(kin)=4300.575 temperature=301.771 | | Etotal =-9674.997 grad(E)=28.610 E(BOND)=1561.223 E(ANGL)=1077.649 | | E(DIHE)=696.280 E(IMPR)=83.936 E(VDW )=672.893 E(ELEC)=-14957.590 | | E(HARM)=1165.815 E(CDIH)=6.729 E(NCS )=0.000 E(NOE )=18.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.840 E(kin)=49.724 temperature=3.489 | | Etotal =72.884 grad(E)=0.425 E(BOND)=52.902 E(ANGL)=30.230 | | E(DIHE)=2.562 E(IMPR)=3.292 E(VDW )=48.822 E(ELEC)=62.892 | | E(HARM)=39.003 E(CDIH)=2.328 E(NCS )=0.000 E(NOE )=2.405 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5572.643 E(kin)=4198.311 temperature=294.595 | | Etotal =-9770.954 grad(E)=28.306 E(BOND)=1538.998 E(ANGL)=1080.132 | | E(DIHE)=691.648 E(IMPR)=89.786 E(VDW )=671.708 E(ELEC)=-15010.359 | | E(HARM)=1141.582 E(CDIH)=6.598 E(NCS )=0.000 E(NOE )=18.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=499.602 E(kin)=194.691 temperature=13.661 | | Etotal =381.507 grad(E)=1.239 E(BOND)=90.028 E(ANGL)=89.932 | | E(DIHE)=4.240 E(IMPR)=9.550 E(VDW )=52.565 E(ELEC)=103.345 | | E(HARM)=240.452 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=4.119 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.57803 1.42075 21.81434 velocity [A/ps] : 0.01348 0.03202 0.01356 ang. mom. [amu A/ps] : -17223.58569 66432.24825 191748.64549 kin. ener. [Kcal/mol] : 0.39744 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: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1844 atoms have been selected out of 4781 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.57803 1.42075 21.81434 velocity [A/ps] : 0.02503 0.00938 0.02204 ang. mom. [amu A/ps] : 95305.13736-107396.88097-125760.28378 kin. ener. [Kcal/mol] : 0.34283 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.57803 1.42075 21.81434 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)=-5163.268 E(kin)=5653.806 temperature=396.727 | | Etotal =-10817.074 grad(E)=28.107 E(BOND)=1643.356 E(ANGL)=1053.643 | | E(DIHE)=701.841 E(IMPR)=76.248 E(VDW )=776.986 E(ELEC)=-15095.236 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=22.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2513.686 E(kin)=5517.036 temperature=387.129 | | Etotal =-8030.723 grad(E)=34.842 E(BOND)=2237.965 E(ANGL)=1549.873 | | E(DIHE)=679.676 E(IMPR)=103.545 E(VDW )=573.658 E(ELEC)=-14844.222 | | E(HARM)=1643.624 E(CDIH)=6.987 E(NCS )=0.000 E(NOE )=18.170 | | 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)=-3610.287 E(kin)=5266.145 temperature=369.524 | | Etotal =-8876.432 grad(E)=32.673 E(BOND)=1967.789 E(ANGL)=1360.976 | | E(DIHE)=690.374 E(IMPR)=91.866 E(VDW )=716.594 E(ELEC)=-14977.128 | | E(HARM)=1242.718 E(CDIH)=7.847 E(NCS )=0.000 E(NOE )=22.532 | | 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)=873.037 E(kin)=219.028 temperature=15.369 | | Etotal =756.583 grad(E)=1.626 E(BOND)=141.055 E(ANGL)=117.036 | | E(DIHE)=7.416 E(IMPR)=10.812 E(VDW )=98.783 E(ELEC)=102.381 | | E(HARM)=556.379 E(CDIH)=3.411 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2498.708 E(kin)=5638.017 temperature=395.619 | | Etotal =-8136.724 grad(E)=35.123 E(BOND)=2123.910 E(ANGL)=1585.817 | | E(DIHE)=684.459 E(IMPR)=103.310 E(VDW )=805.078 E(ELEC)=-14962.346 | | E(HARM)=1482.980 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=33.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.059 E(kin)=5702.084 temperature=400.114 | | Etotal =-8217.143 grad(E)=34.342 E(BOND)=2128.647 E(ANGL)=1486.599 | | E(DIHE)=685.334 E(IMPR)=106.658 E(VDW )=663.464 E(ELEC)=-14805.941 | | E(HARM)=1486.500 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=22.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.927 E(kin)=86.347 temperature=6.059 | | Etotal =84.497 grad(E)=0.655 E(BOND)=66.963 E(ANGL)=57.471 | | E(DIHE)=2.864 E(IMPR)=3.125 E(VDW )=77.519 E(ELEC)=83.492 | | E(HARM)=46.276 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=5.133 | | 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)=-3062.673 E(kin)=5484.115 temperature=384.819 | | Etotal =-8546.788 grad(E)=33.507 E(BOND)=2048.218 E(ANGL)=1423.787 | | E(DIHE)=687.854 E(IMPR)=99.262 E(VDW )=690.029 E(ELEC)=-14891.535 | | E(HARM)=1364.609 E(CDIH)=8.264 E(NCS )=0.000 E(NOE )=22.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=825.291 E(kin)=274.272 temperature=19.246 | | Etotal =631.225 grad(E)=1.494 E(BOND)=136.599 E(ANGL)=111.559 | | E(DIHE)=6.160 E(IMPR)=10.864 E(VDW )=92.678 E(ELEC)=126.699 | | E(HARM)=413.167 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=4.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2600.855 E(kin)=5664.136 temperature=397.451 | | Etotal =-8264.990 grad(E)=34.177 E(BOND)=2056.004 E(ANGL)=1505.095 | | E(DIHE)=690.826 E(IMPR)=100.746 E(VDW )=653.842 E(ELEC)=-14724.343 | | E(HARM)=1421.792 E(CDIH)=13.749 E(NCS )=0.000 E(NOE )=17.299 | | 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)=-2587.854 E(kin)=5716.637 temperature=401.135 | | Etotal =-8304.491 grad(E)=34.165 E(BOND)=2104.643 E(ANGL)=1471.419 | | E(DIHE)=686.774 E(IMPR)=97.117 E(VDW )=732.653 E(ELEC)=-14869.635 | | E(HARM)=1442.874 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=22.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.171 E(kin)=69.910 temperature=4.906 | | Etotal =72.456 grad(E)=0.541 E(BOND)=53.803 E(ANGL)=45.867 | | E(DIHE)=5.818 E(IMPR)=2.693 E(VDW )=55.386 E(ELEC)=93.150 | | E(HARM)=27.692 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=6.170 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2904.400 E(kin)=5561.622 temperature=390.258 | | Etotal =-8466.022 grad(E)=33.727 E(BOND)=2067.026 E(ANGL)=1439.664 | | E(DIHE)=687.494 E(IMPR)=98.547 E(VDW )=704.237 E(ELEC)=-14884.235 | | E(HARM)=1390.698 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=710.550 E(kin)=252.575 temperature=17.723 | | Etotal =529.552 grad(E)=1.297 E(BOND)=118.793 E(ANGL)=97.480 | | E(DIHE)=6.070 E(IMPR)=9.062 E(VDW )=84.572 E(ELEC)=117.050 | | E(HARM)=339.737 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2631.565 E(kin)=5822.691 temperature=408.577 | | Etotal =-8454.256 grad(E)=33.495 E(BOND)=2134.281 E(ANGL)=1323.725 | | E(DIHE)=705.013 E(IMPR)=95.418 E(VDW )=723.241 E(ELEC)=-14809.112 | | E(HARM)=1345.888 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=18.665 | | 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)=-2591.314 E(kin)=5709.136 temperature=400.609 | | Etotal =-8300.449 grad(E)=34.107 E(BOND)=2112.495 E(ANGL)=1460.816 | | E(DIHE)=700.218 E(IMPR)=100.986 E(VDW )=702.432 E(ELEC)=-14827.297 | | E(HARM)=1420.486 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=21.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.642 E(kin)=70.917 temperature=4.976 | | Etotal =73.204 grad(E)=0.560 E(BOND)=51.780 E(ANGL)=44.503 | | E(DIHE)=5.662 E(IMPR)=3.751 E(VDW )=32.528 E(ELEC)=48.141 | | E(HARM)=31.678 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2826.128 E(kin)=5598.501 temperature=392.846 | | Etotal =-8424.629 grad(E)=33.822 E(BOND)=2078.393 E(ANGL)=1444.952 | | E(DIHE)=690.675 E(IMPR)=99.157 E(VDW )=703.786 E(ELEC)=-14870.000 | | E(HARM)=1398.145 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=22.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=630.154 E(kin)=230.614 temperature=16.182 | | Etotal =465.617 grad(E)=1.169 E(BOND)=107.897 E(ANGL)=87.783 | | E(DIHE)=8.124 E(IMPR)=8.138 E(VDW )=75.030 E(ELEC)=107.064 | | E(HARM)=294.929 E(CDIH)=3.074 E(NCS )=0.000 E(NOE )=4.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.57814 1.42049 21.81345 velocity [A/ps] : 0.01463 0.00997 0.05440 ang. mom. [amu A/ps] : 40253.11448 13954.19733 62805.08116 kin. ener. [Kcal/mol] : 0.93490 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: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1844 atoms have been selected out of 4781 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.57814 1.42049 21.81345 velocity [A/ps] : 0.00510 -0.01894 0.01147 ang. mom. [amu A/ps] : -98597.75977 -83681.38034 -83345.41089 kin. ener. [Kcal/mol] : 0.14750 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.57814 1.42049 21.81345 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)=-2596.191 E(kin)=7203.954 temperature=505.500 | | Etotal =-9800.145 grad(E)=32.978 E(BOND)=2134.281 E(ANGL)=1323.725 | | E(DIHE)=705.013 E(IMPR)=95.418 E(VDW )=723.241 E(ELEC)=-14809.112 | | E(HARM)=0.000 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=18.665 | | 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 465482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=435.203 E(kin)=6905.528 temperature=484.560 | | Etotal =-6470.325 grad(E)=38.986 E(BOND)=2662.334 E(ANGL)=1901.892 | | E(DIHE)=695.262 E(IMPR)=122.665 E(VDW )=548.233 E(ELEC)=-14530.485 | | E(HARM)=2092.181 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=31.692 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-956.141 E(kin)=6624.129 temperature=464.814 | | Etotal =-7580.270 grad(E)=36.846 E(BOND)=2414.846 E(ANGL)=1703.197 | | E(DIHE)=700.292 E(IMPR)=108.557 E(VDW )=684.387 E(ELEC)=-14729.463 | | E(HARM)=1502.517 E(CDIH)=8.634 E(NCS )=0.000 E(NOE )=26.764 | | 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)=1022.477 E(kin)=224.607 temperature=15.761 | | Etotal =955.576 grad(E)=1.521 E(BOND)=166.914 E(ANGL)=145.697 | | E(DIHE)=3.078 E(IMPR)=10.186 E(VDW )=86.975 E(ELEC)=95.741 | | E(HARM)=702.140 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=298.689 E(kin)=6979.243 temperature=489.732 | | Etotal =-6680.554 grad(E)=39.549 E(BOND)=2545.724 E(ANGL)=2006.700 | | E(DIHE)=684.889 E(IMPR)=125.983 E(VDW )=701.637 E(ELEC)=-14567.917 | | E(HARM)=1785.773 E(CDIH)=11.371 E(NCS )=0.000 E(NOE )=25.286 | | 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 50 steps ----------------------------- | E(kin)+E(total)=397.826 E(kin)=7151.322 temperature=501.807 | | Etotal =-6753.496 grad(E)=38.677 E(BOND)=2612.671 E(ANGL)=1875.012 | | E(DIHE)=690.401 E(IMPR)=112.211 E(VDW )=625.597 E(ELEC)=-14496.740 | | E(HARM)=1792.233 E(CDIH)=10.830 E(NCS )=0.000 E(NOE )=24.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.774 E(kin)=105.697 temperature=7.417 | | Etotal =131.343 grad(E)=0.720 E(BOND)=60.439 E(ANGL)=66.156 | | E(DIHE)=3.597 E(IMPR)=5.769 E(VDW )=62.349 E(ELEC)=46.981 | | E(HARM)=117.585 E(CDIH)=3.799 E(NCS )=0.000 E(NOE )=3.276 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-279.157 E(kin)=6887.726 temperature=483.310 | | Etotal =-7166.883 grad(E)=37.761 E(BOND)=2513.758 E(ANGL)=1789.105 | | E(DIHE)=695.346 E(IMPR)=110.384 E(VDW )=654.992 E(ELEC)=-14613.101 | | E(HARM)=1647.375 E(CDIH)=9.732 E(NCS )=0.000 E(NOE )=25.526 | | 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 100 steps ----------------------- | E(kin)+E(total)=992.159 E(kin)=316.691 temperature=22.222 | | Etotal =797.545 grad(E)=1.501 E(BOND)=159.813 E(ANGL)=142.064 | | E(DIHE)=5.972 E(IMPR)=8.477 E(VDW )=81.180 E(ELEC)=138.660 | | E(HARM)=523.830 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=3.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=185.961 E(kin)=7111.872 temperature=499.039 | | Etotal =-6925.911 grad(E)=38.268 E(BOND)=2521.114 E(ANGL)=1866.969 | | E(DIHE)=688.588 E(IMPR)=104.293 E(VDW )=671.286 E(ELEC)=-14526.538 | | E(HARM)=1711.025 E(CDIH)=9.899 E(NCS )=0.000 E(NOE )=27.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=235.531 E(kin)=7145.678 temperature=501.411 | | Etotal =-6910.147 grad(E)=38.470 E(BOND)=2579.825 E(ANGL)=1832.869 | | E(DIHE)=686.500 E(IMPR)=114.065 E(VDW )=743.113 E(ELEC)=-14669.323 | | E(HARM)=1767.406 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=25.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.267 E(kin)=93.313 temperature=6.548 | | Etotal =107.242 grad(E)=0.713 E(BOND)=62.811 E(ANGL)=60.212 | | E(DIHE)=3.144 E(IMPR)=6.876 E(VDW )=27.986 E(ELEC)=67.957 | | E(HARM)=48.406 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=2.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-107.595 E(kin)=6973.710 temperature=489.344 | | Etotal =-7081.304 grad(E)=37.997 E(BOND)=2535.781 E(ANGL)=1803.693 | | E(DIHE)=692.397 E(IMPR)=111.611 E(VDW )=684.365 E(ELEC)=-14631.842 | | E(HARM)=1687.385 E(CDIH)=9.831 E(NCS )=0.000 E(NOE )=25.475 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=846.437 E(kin)=290.776 temperature=20.404 | | Etotal =665.231 grad(E)=1.335 E(BOND)=138.967 E(ANGL)=122.837 | | E(DIHE)=6.668 E(IMPR)=8.165 E(VDW )=79.876 E(ELEC)=122.718 | | E(HARM)=432.336 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=2.899 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 465757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=196.760 E(kin)=7254.174 temperature=509.024 | | Etotal =-7057.414 grad(E)=37.282 E(BOND)=2598.211 E(ANGL)=1771.471 | | E(DIHE)=701.556 E(IMPR)=107.354 E(VDW )=632.359 E(ELEC)=-14535.639 | | E(HARM)=1639.264 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=24.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=209.220 E(kin)=7126.467 temperature=500.063 | | Etotal =-6917.248 grad(E)=38.383 E(BOND)=2584.460 E(ANGL)=1826.242 | | E(DIHE)=694.240 E(IMPR)=110.958 E(VDW )=608.775 E(ELEC)=-14480.833 | | E(HARM)=1702.782 E(CDIH)=10.096 E(NCS )=0.000 E(NOE )=26.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.108 E(kin)=76.053 temperature=5.337 | | Etotal =77.140 grad(E)=0.659 E(BOND)=47.850 E(ANGL)=51.484 | | E(DIHE)=5.742 E(IMPR)=8.028 E(VDW )=21.462 E(ELEC)=34.817 | | E(HARM)=34.246 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-28.391 E(kin)=7011.899 temperature=492.024 | | Etotal =-7040.290 grad(E)=38.094 E(BOND)=2547.950 E(ANGL)=1809.330 | | E(DIHE)=692.858 E(IMPR)=111.448 E(VDW )=665.468 E(ELEC)=-14594.090 | | E(HARM)=1691.234 E(CDIH)=9.897 E(NCS )=0.000 E(NOE )=25.614 | | 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 200 steps ----------------------- | E(kin)+E(total)=745.786 E(kin)=263.124 temperature=18.463 | | Etotal =581.750 grad(E)=1.214 E(BOND)=124.501 E(ANGL)=109.885 | | E(DIHE)=6.498 E(IMPR)=8.136 E(VDW )=77.276 E(ELEC)=125.990 | | E(HARM)=374.865 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=2.613 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.02180 -0.00668 0.01404 ang. mom. [amu A/ps] : 99239.03333 286954.07042 38773.48697 kin. ener. [Kcal/mol] : 0.20482 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: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4781 SELRPN: 0 atoms have been selected out of 4781 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.04701 -0.00263 -0.01868 ang. mom. [amu A/ps] : -13705.96677 20668.03603 83723.60841 kin. ener. [Kcal/mol] : 0.73294 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 12190 exclusions, 4145 interactions(1-4) and 8045 GB exclusions NBONDS: found 465694 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)=-178.164 E(kin)=7115.401 temperature=499.286 | | Etotal =-7293.565 grad(E)=36.832 E(BOND)=2598.211 E(ANGL)=1771.471 | | E(DIHE)=2104.669 E(IMPR)=107.354 E(VDW )=632.359 E(ELEC)=-14535.639 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=24.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-301.902 E(kin)=7199.323 temperature=505.175 | | Etotal =-7501.226 grad(E)=36.640 E(BOND)=2482.101 E(ANGL)=2006.488 | | E(DIHE)=1789.005 E(IMPR)=144.244 E(VDW )=590.137 E(ELEC)=-14559.695 | | E(HARM)=0.000 E(CDIH)=14.569 E(NCS )=0.000 E(NOE )=31.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-137.037 E(kin)=7142.827 temperature=501.211 | | Etotal =-7279.863 grad(E)=36.727 E(BOND)=2438.597 E(ANGL)=1944.677 | | E(DIHE)=1904.716 E(IMPR)=131.509 E(VDW )=710.208 E(ELEC)=-14446.789 | | E(HARM)=0.000 E(CDIH)=12.283 E(NCS )=0.000 E(NOE )=24.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.233 E(kin)=96.653 temperature=6.782 | | Etotal =138.255 grad(E)=0.454 E(BOND)=58.439 E(ANGL)=89.234 | | E(DIHE)=89.335 E(IMPR)=10.136 E(VDW )=61.572 E(ELEC)=41.322 | | E(HARM)=0.000 E(CDIH)=4.107 E(NCS )=0.000 E(NOE )=3.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 466496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-654.772 E(kin)=7106.041 temperature=498.630 | | Etotal =-7760.813 grad(E)=36.481 E(BOND)=2416.820 E(ANGL)=2023.514 | | E(DIHE)=1722.362 E(IMPR)=167.408 E(VDW )=458.406 E(ELEC)=-14602.502 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=38.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-579.316 E(kin)=7166.981 temperature=502.906 | | Etotal =-7746.297 grad(E)=36.188 E(BOND)=2362.847 E(ANGL)=2075.864 | | E(DIHE)=1748.187 E(IMPR)=159.226 E(VDW )=502.781 E(ELEC)=-14641.439 | | E(HARM)=0.000 E(CDIH)=11.555 E(NCS )=0.000 E(NOE )=34.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.408 E(kin)=63.630 temperature=4.465 | | Etotal =84.277 grad(E)=0.229 E(BOND)=48.962 E(ANGL)=44.573 | | E(DIHE)=24.216 E(IMPR)=9.274 E(VDW )=31.998 E(ELEC)=61.474 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=5.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-358.176 E(kin)=7154.904 temperature=502.058 | | Etotal =-7513.080 grad(E)=36.458 E(BOND)=2400.722 E(ANGL)=2010.271 | | E(DIHE)=1826.452 E(IMPR)=145.368 E(VDW )=606.495 E(ELEC)=-14544.114 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=29.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=242.629 E(kin)=82.711 temperature=5.804 | | Etotal =259.805 grad(E)=0.449 E(BOND)=65.884 E(ANGL)=96.318 | | E(DIHE)=102.024 E(IMPR)=16.924 E(VDW )=114.734 E(ELEC)=110.524 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=6.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1102.284 E(kin)=7241.707 temperature=508.149 | | Etotal =-8343.991 grad(E)=35.444 E(BOND)=2260.643 E(ANGL)=2051.147 | | E(DIHE)=1660.082 E(IMPR)=171.728 E(VDW )=569.399 E(ELEC)=-15117.960 | | E(HARM)=0.000 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=44.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-838.820 E(kin)=7182.809 temperature=504.016 | | Etotal =-8021.628 grad(E)=35.944 E(BOND)=2321.280 E(ANGL)=2061.009 | | E(DIHE)=1703.175 E(IMPR)=164.897 E(VDW )=506.220 E(ELEC)=-14835.847 | | E(HARM)=0.000 E(CDIH)=15.108 E(NCS )=0.000 E(NOE )=42.530 | | 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 50 steps ----------------------- | E(kin)+E(total)=149.294 E(kin)=48.910 temperature=3.432 | | Etotal =171.401 grad(E)=0.283 E(BOND)=49.518 E(ANGL)=34.647 | | E(DIHE)=16.845 E(IMPR)=4.666 E(VDW )=25.885 E(ELEC)=142.465 | | E(HARM)=0.000 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=4.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-518.391 E(kin)=7164.206 temperature=502.711 | | Etotal =-7682.596 grad(E)=36.286 E(BOND)=2374.241 E(ANGL)=2027.184 | | E(DIHE)=1785.360 E(IMPR)=151.877 E(VDW )=573.070 E(ELEC)=-14641.358 | | E(HARM)=0.000 E(CDIH)=12.982 E(NCS )=0.000 E(NOE )=34.048 | | 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 150 steps ----------------------- | E(kin)+E(total)=313.070 E(kin)=74.372 temperature=5.219 | | Etotal =335.057 grad(E)=0.469 E(BOND)=71.510 E(ANGL)=84.599 | | E(DIHE)=102.034 E(IMPR)=16.822 E(VDW )=105.989 E(ELEC)=183.907 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=8.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1310.239 E(kin)=7205.916 temperature=505.638 | | Etotal =-8516.155 grad(E)=35.135 E(BOND)=2252.374 E(ANGL)=2056.406 | | E(DIHE)=1615.368 E(IMPR)=189.981 E(VDW )=656.272 E(ELEC)=-15344.420 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=38.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1223.375 E(kin)=7149.971 temperature=501.712 | | Etotal =-8373.347 grad(E)=35.533 E(BOND)=2282.430 E(ANGL)=2081.032 | | E(DIHE)=1649.593 E(IMPR)=183.338 E(VDW )=674.413 E(ELEC)=-15298.055 | | E(HARM)=0.000 E(CDIH)=15.214 E(NCS )=0.000 E(NOE )=38.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.002 E(kin)=41.690 temperature=2.925 | | Etotal =53.295 grad(E)=0.196 E(BOND)=48.467 E(ANGL)=52.158 | | E(DIHE)=15.317 E(IMPR)=7.107 E(VDW )=36.719 E(ELEC)=83.413 | | E(HARM)=0.000 E(CDIH)=4.172 E(NCS )=0.000 E(NOE )=3.728 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-694.637 E(kin)=7160.647 temperature=502.461 | | Etotal =-7855.284 grad(E)=36.098 E(BOND)=2351.288 E(ANGL)=2040.646 | | E(DIHE)=1751.418 E(IMPR)=159.743 E(VDW )=598.406 E(ELEC)=-14805.532 | | E(HARM)=0.000 E(CDIH)=13.540 E(NCS )=0.000 E(NOE )=35.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=408.752 E(kin)=67.977 temperature=4.770 | | Etotal =417.577 grad(E)=0.530 E(BOND)=77.479 E(ANGL)=81.188 | | E(DIHE)=106.410 E(IMPR)=20.259 E(VDW )=103.383 E(ELEC)=328.581 | | E(HARM)=0.000 E(CDIH)=4.358 E(NCS )=0.000 E(NOE )=7.939 | | 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 480695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1592.318 E(kin)=7195.658 temperature=504.918 | | Etotal =-8787.976 grad(E)=34.726 E(BOND)=2135.177 E(ANGL)=2012.886 | | E(DIHE)=1594.308 E(IMPR)=181.221 E(VDW )=688.236 E(ELEC)=-15458.957 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=43.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1447.065 E(kin)=7159.912 temperature=502.410 | | Etotal =-8606.977 grad(E)=35.217 E(BOND)=2253.474 E(ANGL)=2066.194 | | E(DIHE)=1590.281 E(IMPR)=183.594 E(VDW )=664.123 E(ELEC)=-15421.281 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=42.674 | | 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)=94.929 E(kin)=45.247 temperature=3.175 | | Etotal =108.264 grad(E)=0.362 E(BOND)=52.443 E(ANGL)=50.344 | | E(DIHE)=11.443 E(IMPR)=3.709 E(VDW )=26.596 E(ELEC)=67.659 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=3.777 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-845.123 E(kin)=7160.500 temperature=502.451 | | Etotal =-8005.623 grad(E)=35.922 E(BOND)=2331.725 E(ANGL)=2045.756 | | E(DIHE)=1719.191 E(IMPR)=164.513 E(VDW )=611.549 E(ELEC)=-14928.682 | | E(HARM)=0.000 E(CDIH)=13.625 E(NCS )=0.000 E(NOE )=36.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=475.446 E(kin)=64.080 temperature=4.496 | | Etotal =481.921 grad(E)=0.612 E(BOND)=82.966 E(ANGL)=76.711 | | E(DIHE)=115.061 E(IMPR)=20.546 E(VDW )=96.866 E(ELEC)=384.644 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=7.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 488250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491817 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1634.414 E(kin)=7088.565 temperature=497.403 | | Etotal =-8722.980 grad(E)=34.987 E(BOND)=2180.328 E(ANGL)=2029.916 | | E(DIHE)=1624.454 E(IMPR)=211.352 E(VDW )=753.441 E(ELEC)=-15573.451 | | E(HARM)=0.000 E(CDIH)=19.851 E(NCS )=0.000 E(NOE )=31.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1628.355 E(kin)=7128.054 temperature=500.174 | | Etotal =-8756.409 grad(E)=35.023 E(BOND)=2224.523 E(ANGL)=2038.155 | | E(DIHE)=1597.056 E(IMPR)=196.981 E(VDW )=655.078 E(ELEC)=-15520.594 | | E(HARM)=0.000 E(CDIH)=15.176 E(NCS )=0.000 E(NOE )=37.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.757 E(kin)=40.037 temperature=2.809 | | Etotal =42.568 grad(E)=0.202 E(BOND)=34.064 E(ANGL)=37.858 | | E(DIHE)=18.357 E(IMPR)=8.531 E(VDW )=50.673 E(ELEC)=42.748 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=3.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-975.661 E(kin)=7155.092 temperature=502.072 | | Etotal =-8130.754 grad(E)=35.772 E(BOND)=2313.858 E(ANGL)=2044.489 | | E(DIHE)=1698.835 E(IMPR)=169.924 E(VDW )=618.804 E(ELEC)=-15027.334 | | E(HARM)=0.000 E(CDIH)=13.884 E(NCS )=0.000 E(NOE )=36.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=523.134 E(kin)=61.929 temperature=4.346 | | Etotal =521.661 grad(E)=0.657 E(BOND)=86.750 E(ANGL)=71.769 | | E(DIHE)=114.719 E(IMPR)=22.590 E(VDW )=92.251 E(ELEC)=415.040 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 497284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502846 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1752.642 E(kin)=7189.547 temperature=504.489 | | Etotal =-8942.189 grad(E)=34.891 E(BOND)=2223.531 E(ANGL)=1957.565 | | E(DIHE)=1597.539 E(IMPR)=184.688 E(VDW )=528.570 E(ELEC)=-15490.025 | | E(HARM)=0.000 E(CDIH)=22.331 E(NCS )=0.000 E(NOE )=33.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1657.669 E(kin)=7144.005 temperature=501.294 | | Etotal =-8801.674 grad(E)=34.942 E(BOND)=2223.870 E(ANGL)=2022.654 | | E(DIHE)=1602.374 E(IMPR)=195.066 E(VDW )=653.500 E(ELEC)=-15547.875 | | E(HARM)=0.000 E(CDIH)=13.529 E(NCS )=0.000 E(NOE )=35.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.069 E(kin)=37.924 temperature=2.661 | | Etotal =64.671 grad(E)=0.251 E(BOND)=44.697 E(ANGL)=40.795 | | E(DIHE)=12.451 E(IMPR)=7.194 E(VDW )=51.198 E(ELEC)=45.610 | | E(HARM)=0.000 E(CDIH)=3.584 E(NCS )=0.000 E(NOE )=6.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1073.091 E(kin)=7153.509 temperature=501.960 | | Etotal =-8226.599 grad(E)=35.653 E(BOND)=2301.003 E(ANGL)=2041.370 | | E(DIHE)=1685.055 E(IMPR)=173.516 E(VDW )=623.760 E(ELEC)=-15101.697 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=36.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=540.147 E(kin)=59.227 temperature=4.156 | | Etotal =537.560 grad(E)=0.681 E(BOND)=87.906 E(ANGL)=68.637 | | E(DIHE)=111.543 E(IMPR)=22.852 E(VDW )=88.410 E(ELEC)=425.589 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1844.026 E(kin)=7120.720 temperature=499.660 | | Etotal =-8964.746 grad(E)=34.961 E(BOND)=2248.682 E(ANGL)=2026.976 | | E(DIHE)=1519.372 E(IMPR)=191.220 E(VDW )=496.790 E(ELEC)=-15494.095 | | E(HARM)=0.000 E(CDIH)=15.703 E(NCS )=0.000 E(NOE )=30.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1856.563 E(kin)=7135.126 temperature=500.671 | | Etotal =-8991.689 grad(E)=34.720 E(BOND)=2202.325 E(ANGL)=2006.823 | | E(DIHE)=1564.834 E(IMPR)=181.532 E(VDW )=546.672 E(ELEC)=-15541.401 | | E(HARM)=0.000 E(CDIH)=14.623 E(NCS )=0.000 E(NOE )=32.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.413 E(kin)=51.658 temperature=3.625 | | Etotal =53.530 grad(E)=0.189 E(BOND)=36.449 E(ANGL)=42.289 | | E(DIHE)=21.427 E(IMPR)=8.086 E(VDW )=29.298 E(ELEC)=49.166 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=6.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1171.025 E(kin)=7151.211 temperature=501.799 | | Etotal =-8322.236 grad(E)=35.537 E(BOND)=2288.668 E(ANGL)=2037.051 | | E(DIHE)=1670.027 E(IMPR)=174.518 E(VDW )=614.124 E(ELEC)=-15156.660 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=36.104 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=568.024 E(kin)=58.651 temperature=4.116 | | Etotal =563.233 grad(E)=0.711 E(BOND)=89.402 E(ANGL)=66.905 | | E(DIHE)=111.914 E(IMPR)=21.729 E(VDW )=87.158 E(ELEC)=424.186 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=7.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2052.266 E(kin)=7186.655 temperature=504.286 | | Etotal =-9238.921 grad(E)=34.055 E(BOND)=2071.387 E(ANGL)=1998.297 | | E(DIHE)=1545.928 E(IMPR)=190.785 E(VDW )=593.547 E(ELEC)=-15680.289 | | E(HARM)=0.000 E(CDIH)=11.698 E(NCS )=0.000 E(NOE )=29.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1923.572 E(kin)=7151.392 temperature=501.812 | | Etotal =-9074.964 grad(E)=34.577 E(BOND)=2179.615 E(ANGL)=2000.747 | | E(DIHE)=1516.890 E(IMPR)=188.916 E(VDW )=549.468 E(ELEC)=-15562.016 | | E(HARM)=0.000 E(CDIH)=13.475 E(NCS )=0.000 E(NOE )=37.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.482 E(kin)=36.095 temperature=2.533 | | Etotal =70.088 grad(E)=0.260 E(BOND)=48.874 E(ANGL)=34.958 | | E(DIHE)=8.284 E(IMPR)=3.090 E(VDW )=32.593 E(ELEC)=62.962 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=7.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1254.641 E(kin)=7151.231 temperature=501.801 | | Etotal =-8405.872 grad(E)=35.430 E(BOND)=2276.551 E(ANGL)=2033.017 | | E(DIHE)=1653.012 E(IMPR)=176.118 E(VDW )=606.940 E(ELEC)=-15201.700 | | E(HARM)=0.000 E(CDIH)=13.881 E(NCS )=0.000 E(NOE )=36.308 | | 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 450 steps ----------------------- | E(kin)+E(total)=585.668 E(kin)=56.590 temperature=3.971 | | Etotal =581.799 grad(E)=0.740 E(BOND)=92.437 E(ANGL)=65.152 | | E(DIHE)=116.004 E(IMPR)=21.005 E(VDW )=85.343 E(ELEC)=420.250 | | E(HARM)=0.000 E(CDIH)=4.278 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 | ------------------------------------------------------------------------------- NBONDS: found 523579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2157.186 E(kin)=7126.766 temperature=500.084 | | Etotal =-9283.952 grad(E)=34.176 E(BOND)=2081.699 E(ANGL)=2075.193 | | E(DIHE)=1530.539 E(IMPR)=176.134 E(VDW )=606.160 E(ELEC)=-15808.025 | | E(HARM)=0.000 E(CDIH)=11.139 E(NCS )=0.000 E(NOE )=43.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.242 E(kin)=7136.970 temperature=500.800 | | Etotal =-9164.212 grad(E)=34.523 E(BOND)=2178.158 E(ANGL)=2002.996 | | E(DIHE)=1546.591 E(IMPR)=175.138 E(VDW )=615.823 E(ELEC)=-15731.885 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=35.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.202 E(kin)=55.438 temperature=3.890 | | Etotal =97.431 grad(E)=0.224 E(BOND)=39.817 E(ANGL)=35.796 | | E(DIHE)=12.459 E(IMPR)=5.732 E(VDW )=28.788 E(ELEC)=57.027 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=6.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1331.901 E(kin)=7149.805 temperature=501.701 | | Etotal =-8481.706 grad(E)=35.339 E(BOND)=2266.712 E(ANGL)=2030.015 | | E(DIHE)=1642.370 E(IMPR)=176.020 E(VDW )=607.829 E(ELEC)=-15254.718 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=36.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=602.477 E(kin)=56.638 temperature=3.974 | | Etotal =597.785 grad(E)=0.756 E(BOND)=93.381 E(ANGL)=63.479 | | E(DIHE)=114.656 E(IMPR)=20.011 E(VDW )=81.517 E(ELEC)=429.620 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=7.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2108.676 E(kin)=7140.526 temperature=501.049 | | Etotal =-9249.203 grad(E)=34.516 E(BOND)=2124.605 E(ANGL)=2014.516 | | E(DIHE)=1518.664 E(IMPR)=190.767 E(VDW )=592.619 E(ELEC)=-15743.995 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=39.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2147.623 E(kin)=7121.851 temperature=499.739 | | Etotal =-9269.473 grad(E)=34.381 E(BOND)=2166.503 E(ANGL)=2018.808 | | E(DIHE)=1522.642 E(IMPR)=181.243 E(VDW )=622.769 E(ELEC)=-15831.484 | | E(HARM)=0.000 E(CDIH)=14.322 E(NCS )=0.000 E(NOE )=35.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.244 E(kin)=38.089 temperature=2.673 | | Etotal =44.712 grad(E)=0.286 E(BOND)=40.376 E(ANGL)=29.913 | | E(DIHE)=9.643 E(IMPR)=3.880 E(VDW )=12.184 E(ELEC)=45.183 | | E(HARM)=0.000 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=6.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1406.058 E(kin)=7147.263 temperature=501.522 | | Etotal =-8553.321 grad(E)=35.252 E(BOND)=2257.602 E(ANGL)=2028.996 | | E(DIHE)=1631.485 E(IMPR)=176.495 E(VDW )=609.187 E(ELEC)=-15307.151 | | E(HARM)=0.000 E(CDIH)=13.910 E(NCS )=0.000 E(NOE )=36.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=620.505 E(kin)=55.792 temperature=3.915 | | Etotal =613.458 grad(E)=0.777 E(BOND)=94.368 E(ANGL)=61.278 | | E(DIHE)=114.648 E(IMPR)=19.175 E(VDW )=77.929 E(ELEC)=442.122 | | E(HARM)=0.000 E(CDIH)=4.260 E(NCS )=0.000 E(NOE )=7.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 541986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2164.899 E(kin)=7140.572 temperature=501.053 | | Etotal =-9305.471 grad(E)=34.200 E(BOND)=2142.948 E(ANGL)=1985.735 | | E(DIHE)=1533.216 E(IMPR)=181.219 E(VDW )=552.185 E(ELEC)=-15747.202 | | E(HARM)=0.000 E(CDIH)=10.840 E(NCS )=0.000 E(NOE )=35.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2138.562 E(kin)=7131.344 temperature=500.405 | | Etotal =-9269.907 grad(E)=34.416 E(BOND)=2169.753 E(ANGL)=1999.402 | | E(DIHE)=1552.114 E(IMPR)=189.882 E(VDW )=533.717 E(ELEC)=-15767.504 | | E(HARM)=0.000 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=38.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.136 E(kin)=33.246 temperature=2.333 | | Etotal =37.396 grad(E)=0.246 E(BOND)=39.360 E(ANGL)=28.654 | | E(DIHE)=14.220 E(IMPR)=4.681 E(VDW )=23.649 E(ELEC)=31.028 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=2.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1467.100 E(kin)=7145.937 temperature=501.429 | | Etotal =-8613.037 grad(E)=35.183 E(BOND)=2250.281 E(ANGL)=2026.530 | | E(DIHE)=1624.871 E(IMPR)=177.610 E(VDW )=602.898 E(ELEC)=-15345.514 | | E(HARM)=0.000 E(CDIH)=13.964 E(NCS )=0.000 E(NOE )=36.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=627.661 E(kin)=54.450 temperature=3.821 | | Etotal =619.928 grad(E)=0.782 E(BOND)=94.244 E(ANGL)=59.811 | | E(DIHE)=112.013 E(IMPR)=18.776 E(VDW )=77.772 E(ELEC)=442.099 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=6.894 | | 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 548154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2279.164 E(kin)=7162.950 temperature=502.623 | | Etotal =-9442.114 grad(E)=33.926 E(BOND)=2102.281 E(ANGL)=1996.220 | | E(DIHE)=1528.705 E(IMPR)=187.620 E(VDW )=526.685 E(ELEC)=-15826.822 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=31.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2190.165 E(kin)=7140.645 temperature=501.058 | | Etotal =-9330.810 grad(E)=34.261 E(BOND)=2146.729 E(ANGL)=1994.505 | | E(DIHE)=1523.741 E(IMPR)=183.733 E(VDW )=521.347 E(ELEC)=-15744.719 | | E(HARM)=0.000 E(CDIH)=14.933 E(NCS )=0.000 E(NOE )=28.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.964 E(kin)=41.070 temperature=2.882 | | Etotal =65.770 grad(E)=0.247 E(BOND)=46.544 E(ANGL)=36.015 | | E(DIHE)=11.523 E(IMPR)=4.381 E(VDW )=16.523 E(ELEC)=56.647 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=3.343 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1522.720 E(kin)=7145.530 temperature=501.401 | | Etotal =-8668.250 grad(E)=35.112 E(BOND)=2242.316 E(ANGL)=2024.067 | | E(DIHE)=1617.092 E(IMPR)=178.081 E(VDW )=596.625 E(ELEC)=-15376.222 | | E(HARM)=0.000 E(CDIH)=14.039 E(NCS )=0.000 E(NOE )=35.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=633.187 E(kin)=53.558 temperature=3.758 | | Etotal =625.830 grad(E)=0.793 E(BOND)=95.534 E(ANGL)=58.948 | | E(DIHE)=110.987 E(IMPR)=18.154 E(VDW )=77.952 E(ELEC)=438.155 | | E(HARM)=0.000 E(CDIH)=4.278 E(NCS )=0.000 E(NOE )=6.973 | | 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 556134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2346.684 E(kin)=7087.572 temperature=497.334 | | Etotal =-9434.256 grad(E)=34.616 E(BOND)=2189.010 E(ANGL)=1977.661 | | E(DIHE)=1562.396 E(IMPR)=183.168 E(VDW )=565.215 E(ELEC)=-15948.401 | | E(HARM)=0.000 E(CDIH)=10.624 E(NCS )=0.000 E(NOE )=26.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2286.625 E(kin)=7133.512 temperature=500.557 | | Etotal =-9420.137 grad(E)=34.136 E(BOND)=2148.121 E(ANGL)=1965.871 | | E(DIHE)=1534.428 E(IMPR)=189.084 E(VDW )=570.147 E(ELEC)=-15872.557 | | E(HARM)=0.000 E(CDIH)=12.890 E(NCS )=0.000 E(NOE )=31.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.053 E(kin)=43.444 temperature=3.048 | | Etotal =49.754 grad(E)=0.250 E(BOND)=47.954 E(ANGL)=26.719 | | E(DIHE)=10.853 E(IMPR)=3.637 E(VDW )=50.048 E(ELEC)=59.429 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1577.285 E(kin)=7144.671 temperature=501.340 | | Etotal =-8721.956 grad(E)=35.042 E(BOND)=2235.587 E(ANGL)=2019.910 | | E(DIHE)=1611.187 E(IMPR)=178.867 E(VDW )=594.733 E(ELEC)=-15411.675 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=35.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=641.106 E(kin)=52.990 temperature=3.718 | | Etotal =633.531 grad(E)=0.808 E(BOND)=96.060 E(ANGL)=59.180 | | E(DIHE)=109.087 E(IMPR)=17.748 E(VDW )=76.602 E(ELEC)=441.428 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2395.280 E(kin)=7158.835 temperature=502.334 | | Etotal =-9554.114 grad(E)=34.080 E(BOND)=2175.549 E(ANGL)=1981.539 | | E(DIHE)=1545.535 E(IMPR)=178.671 E(VDW )=547.928 E(ELEC)=-16027.790 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=28.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2350.370 E(kin)=7132.097 temperature=500.458 | | Etotal =-9482.467 grad(E)=34.143 E(BOND)=2154.312 E(ANGL)=1980.661 | | E(DIHE)=1557.274 E(IMPR)=178.828 E(VDW )=594.852 E(ELEC)=-15995.309 | | E(HARM)=0.000 E(CDIH)=13.158 E(NCS )=0.000 E(NOE )=33.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.146 E(kin)=48.624 temperature=3.412 | | Etotal =54.787 grad(E)=0.353 E(BOND)=43.117 E(ANGL)=32.443 | | E(DIHE)=6.173 E(IMPR)=3.994 E(VDW )=41.155 E(ELEC)=47.294 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=7.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1628.824 E(kin)=7143.833 temperature=501.282 | | Etotal =-8772.657 grad(E)=34.982 E(BOND)=2230.169 E(ANGL)=2017.293 | | E(DIHE)=1607.593 E(IMPR)=178.864 E(VDW )=594.741 E(ELEC)=-15450.584 | | E(HARM)=0.000 E(CDIH)=13.903 E(NCS )=0.000 E(NOE )=35.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=648.721 E(kin)=52.804 temperature=3.705 | | Etotal =640.930 grad(E)=0.817 E(BOND)=95.642 E(ANGL)=58.607 | | E(DIHE)=106.254 E(IMPR)=17.178 E(VDW )=74.764 E(ELEC)=450.790 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=6.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2347.995 E(kin)=7201.210 temperature=505.308 | | Etotal =-9549.205 grad(E)=33.911 E(BOND)=2181.829 E(ANGL)=2016.452 | | E(DIHE)=1502.809 E(IMPR)=184.102 E(VDW )=457.401 E(ELEC)=-15957.694 | | E(HARM)=0.000 E(CDIH)=22.891 E(NCS )=0.000 E(NOE )=43.006 | | 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)=-2396.394 E(kin)=7120.780 temperature=499.664 | | Etotal =-9517.174 grad(E)=34.163 E(BOND)=2147.228 E(ANGL)=1991.968 | | E(DIHE)=1509.214 E(IMPR)=177.754 E(VDW )=478.669 E(ELEC)=-15876.235 | | E(HARM)=0.000 E(CDIH)=15.519 E(NCS )=0.000 E(NOE )=38.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.960 E(kin)=51.407 temperature=3.607 | | Etotal =66.059 grad(E)=0.420 E(BOND)=42.220 E(ANGL)=36.986 | | E(DIHE)=12.255 E(IMPR)=5.223 E(VDW )=42.401 E(ELEC)=54.677 | | E(HARM)=0.000 E(CDIH)=4.566 E(NCS )=0.000 E(NOE )=11.162 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1676.797 E(kin)=7142.392 temperature=501.180 | | Etotal =-8819.189 grad(E)=34.931 E(BOND)=2224.985 E(ANGL)=2015.710 | | E(DIHE)=1601.444 E(IMPR)=178.795 E(VDW )=587.487 E(ELEC)=-15477.187 | | E(HARM)=0.000 E(CDIH)=14.004 E(NCS )=0.000 E(NOE )=35.571 | | 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 800 steps ----------------------- | E(kin)+E(total)=655.105 E(kin)=53.012 temperature=3.720 | | Etotal =646.428 grad(E)=0.822 E(BOND)=95.342 E(ANGL)=57.820 | | E(DIHE)=105.645 E(IMPR)=16.685 E(VDW )=78.371 E(ELEC)=448.680 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=7.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2471.601 E(kin)=7112.481 temperature=499.082 | | Etotal =-9584.082 grad(E)=33.893 E(BOND)=2192.798 E(ANGL)=1941.560 | | E(DIHE)=1534.738 E(IMPR)=165.637 E(VDW )=554.727 E(ELEC)=-16018.212 | | E(HARM)=0.000 E(CDIH)=11.345 E(NCS )=0.000 E(NOE )=33.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2403.704 E(kin)=7137.580 temperature=500.843 | | Etotal =-9541.284 grad(E)=34.218 E(BOND)=2159.499 E(ANGL)=2002.664 | | E(DIHE)=1514.106 E(IMPR)=176.114 E(VDW )=476.780 E(ELEC)=-15922.667 | | E(HARM)=0.000 E(CDIH)=13.375 E(NCS )=0.000 E(NOE )=38.844 | | 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)=38.664 E(kin)=35.565 temperature=2.496 | | Etotal =52.966 grad(E)=0.273 E(BOND)=51.891 E(ANGL)=55.555 | | E(DIHE)=9.216 E(IMPR)=5.037 E(VDW )=33.636 E(ELEC)=43.880 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=4.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1719.556 E(kin)=7142.109 temperature=501.161 | | Etotal =-8861.666 grad(E)=34.889 E(BOND)=2221.133 E(ANGL)=2014.943 | | E(DIHE)=1596.307 E(IMPR)=178.637 E(VDW )=580.975 E(ELEC)=-15503.392 | | E(HARM)=0.000 E(CDIH)=13.967 E(NCS )=0.000 E(NOE )=35.764 | | 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 850 steps ----------------------- | E(kin)+E(total)=658.224 E(kin)=52.160 temperature=3.660 | | Etotal =649.862 grad(E)=0.818 E(BOND)=94.611 E(ANGL)=57.771 | | E(DIHE)=104.554 E(IMPR)=16.246 E(VDW )=80.783 E(ELEC)=447.853 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=7.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577810 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2470.456 E(kin)=7140.098 temperature=501.019 | | Etotal =-9610.554 grad(E)=34.018 E(BOND)=2162.128 E(ANGL)=1934.503 | | E(DIHE)=1518.612 E(IMPR)=158.825 E(VDW )=437.614 E(ELEC)=-15873.427 | | E(HARM)=0.000 E(CDIH)=11.867 E(NCS )=0.000 E(NOE )=39.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.680 E(kin)=7126.703 temperature=500.080 | | Etotal =-9587.384 grad(E)=34.253 E(BOND)=2155.152 E(ANGL)=1968.610 | | E(DIHE)=1527.232 E(IMPR)=166.328 E(VDW )=460.177 E(ELEC)=-15912.872 | | E(HARM)=0.000 E(CDIH)=13.355 E(NCS )=0.000 E(NOE )=34.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.211 E(kin)=38.787 temperature=2.722 | | Etotal =40.759 grad(E)=0.311 E(BOND)=43.559 E(ANGL)=34.439 | | E(DIHE)=4.090 E(IMPR)=4.617 E(VDW )=36.135 E(ELEC)=42.368 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1760.730 E(kin)=7141.253 temperature=501.100 | | Etotal =-8901.983 grad(E)=34.854 E(BOND)=2217.467 E(ANGL)=2012.369 | | E(DIHE)=1592.469 E(IMPR)=177.954 E(VDW )=574.264 E(ELEC)=-15526.140 | | E(HARM)=0.000 E(CDIH)=13.933 E(NCS )=0.000 E(NOE )=35.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=661.831 E(kin)=51.629 temperature=3.623 | | Etotal =653.135 grad(E)=0.811 E(BOND)=93.743 E(ANGL)=57.711 | | E(DIHE)=102.838 E(IMPR)=16.075 E(VDW )=83.675 E(ELEC)=445.339 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=7.043 | | 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 578289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2461.953 E(kin)=7149.565 temperature=501.684 | | Etotal =-9611.518 grad(E)=34.101 E(BOND)=2192.167 E(ANGL)=1975.744 | | E(DIHE)=1509.224 E(IMPR)=160.580 E(VDW )=538.738 E(ELEC)=-16036.788 | | E(HARM)=0.000 E(CDIH)=15.269 E(NCS )=0.000 E(NOE )=33.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.979 E(kin)=7124.884 temperature=499.952 | | Etotal =-9591.863 grad(E)=34.316 E(BOND)=2162.439 E(ANGL)=1970.480 | | E(DIHE)=1507.680 E(IMPR)=168.956 E(VDW )=459.810 E(ELEC)=-15917.527 | | E(HARM)=0.000 E(CDIH)=14.119 E(NCS )=0.000 E(NOE )=42.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.446 E(kin)=35.225 temperature=2.472 | | Etotal =37.891 grad(E)=0.240 E(BOND)=48.234 E(ANGL)=26.366 | | E(DIHE)=4.305 E(IMPR)=5.057 E(VDW )=26.743 E(ELEC)=50.625 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=6.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1797.901 E(kin)=7140.392 temperature=501.040 | | Etotal =-8938.293 grad(E)=34.825 E(BOND)=2214.571 E(ANGL)=2010.164 | | E(DIHE)=1588.007 E(IMPR)=177.480 E(VDW )=568.240 E(ELEC)=-15546.740 | | E(HARM)=0.000 E(CDIH)=13.943 E(NCS )=0.000 E(NOE )=36.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=663.214 E(kin)=51.028 temperature=3.581 | | Etotal =654.171 grad(E)=0.801 E(BOND)=92.729 E(ANGL)=57.266 | | E(DIHE)=101.875 E(IMPR)=15.817 E(VDW )=85.579 E(ELEC)=442.336 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584056 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2463.808 E(kin)=7106.165 temperature=498.638 | | Etotal =-9569.973 grad(E)=34.480 E(BOND)=2237.796 E(ANGL)=1987.999 | | E(DIHE)=1481.535 E(IMPR)=162.297 E(VDW )=494.312 E(ELEC)=-15996.565 | | E(HARM)=0.000 E(CDIH)=20.269 E(NCS )=0.000 E(NOE )=42.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2508.690 E(kin)=7124.947 temperature=499.956 | | Etotal =-9633.637 grad(E)=34.283 E(BOND)=2161.149 E(ANGL)=1961.288 | | E(DIHE)=1494.933 E(IMPR)=160.597 E(VDW )=516.126 E(ELEC)=-15979.650 | | E(HARM)=0.000 E(CDIH)=16.012 E(NCS )=0.000 E(NOE )=35.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.493 E(kin)=38.711 temperature=2.716 | | Etotal =42.844 grad(E)=0.229 E(BOND)=53.892 E(ANGL)=24.826 | | E(DIHE)=14.558 E(IMPR)=4.733 E(VDW )=22.961 E(ELEC)=40.536 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=7.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1833.440 E(kin)=7139.620 temperature=500.986 | | Etotal =-8973.060 grad(E)=34.798 E(BOND)=2211.900 E(ANGL)=2007.720 | | E(DIHE)=1583.353 E(IMPR)=176.636 E(VDW )=565.634 E(ELEC)=-15568.385 | | E(HARM)=0.000 E(CDIH)=14.047 E(NCS )=0.000 E(NOE )=36.035 | | 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 1000 steps ----------------------- | E(kin)+E(total)=664.743 E(kin)=50.596 temperature=3.550 | | Etotal =655.439 grad(E)=0.791 E(BOND)=91.921 E(ANGL)=57.094 | | E(DIHE)=101.398 E(IMPR)=15.885 E(VDW )=84.338 E(ELEC)=441.432 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=7.148 | | 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 584572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2522.226 E(kin)=7121.842 temperature=499.738 | | Etotal =-9644.068 grad(E)=34.130 E(BOND)=2151.389 E(ANGL)=1994.105 | | E(DIHE)=1509.166 E(IMPR)=168.805 E(VDW )=530.381 E(ELEC)=-16043.009 | | E(HARM)=0.000 E(CDIH)=16.491 E(NCS )=0.000 E(NOE )=28.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2500.282 E(kin)=7133.630 temperature=500.566 | | Etotal =-9633.912 grad(E)=34.284 E(BOND)=2160.204 E(ANGL)=1970.091 | | E(DIHE)=1501.829 E(IMPR)=164.643 E(VDW )=510.922 E(ELEC)=-15993.963 | | E(HARM)=0.000 E(CDIH)=16.498 E(NCS )=0.000 E(NOE )=35.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.728 E(kin)=41.356 temperature=2.902 | | Etotal =45.603 grad(E)=0.210 E(BOND)=52.714 E(ANGL)=34.988 | | E(DIHE)=12.271 E(IMPR)=2.799 E(VDW )=25.672 E(ELEC)=61.617 | | E(HARM)=0.000 E(CDIH)=3.895 E(NCS )=0.000 E(NOE )=5.171 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1865.195 E(kin)=7139.334 temperature=500.966 | | Etotal =-9004.529 grad(E)=34.774 E(BOND)=2209.438 E(ANGL)=2005.929 | | E(DIHE)=1579.471 E(IMPR)=176.065 E(VDW )=563.029 E(ELEC)=-15588.651 | | E(HARM)=0.000 E(CDIH)=14.163 E(NCS )=0.000 E(NOE )=36.027 | | 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 1050 steps ----------------------- | E(kin)+E(total)=664.116 E(kin)=50.211 temperature=3.523 | | Etotal =655.018 grad(E)=0.781 E(BOND)=91.108 E(ANGL)=56.807 | | E(DIHE)=100.502 E(IMPR)=15.723 E(VDW )=83.315 E(ELEC)=440.429 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=7.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2615.078 E(kin)=7170.117 temperature=503.126 | | Etotal =-9785.195 grad(E)=33.651 E(BOND)=2109.674 E(ANGL)=1995.026 | | E(DIHE)=1517.421 E(IMPR)=173.594 E(VDW )=466.379 E(ELEC)=-16097.982 | | E(HARM)=0.000 E(CDIH)=12.758 E(NCS )=0.000 E(NOE )=37.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.512 E(kin)=7136.814 temperature=500.789 | | Etotal =-9688.326 grad(E)=34.228 E(BOND)=2154.458 E(ANGL)=1967.820 | | E(DIHE)=1512.013 E(IMPR)=168.736 E(VDW )=474.554 E(ELEC)=-16013.875 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=36.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.387 E(kin)=44.396 temperature=3.115 | | Etotal =68.493 grad(E)=0.358 E(BOND)=48.232 E(ANGL)=40.636 | | E(DIHE)=7.670 E(IMPR)=4.907 E(VDW )=39.666 E(ELEC)=47.671 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=8.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1896.391 E(kin)=7139.220 temperature=500.958 | | Etotal =-9035.611 grad(E)=34.749 E(BOND)=2206.939 E(ANGL)=2004.196 | | E(DIHE)=1576.405 E(IMPR)=175.732 E(VDW )=559.007 E(ELEC)=-15607.979 | | E(HARM)=0.000 E(CDIH)=14.057 E(NCS )=0.000 E(NOE )=36.032 | | 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 1100 steps ----------------------- | E(kin)+E(total)=664.496 E(kin)=49.964 temperature=3.506 | | Etotal =655.780 grad(E)=0.775 E(BOND)=90.334 E(ANGL)=56.731 | | E(DIHE)=99.205 E(IMPR)=15.472 E(VDW )=83.887 E(ELEC)=439.442 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=7.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2502.947 E(kin)=7157.968 temperature=502.273 | | Etotal =-9660.915 grad(E)=34.120 E(BOND)=2122.401 E(ANGL)=1961.803 | | E(DIHE)=1534.635 E(IMPR)=181.447 E(VDW )=465.329 E(ELEC)=-15967.268 | | E(HARM)=0.000 E(CDIH)=7.327 E(NCS )=0.000 E(NOE )=33.412 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2551.775 E(kin)=7112.423 temperature=499.077 | | Etotal =-9664.199 grad(E)=34.201 E(BOND)=2149.988 E(ANGL)=1948.124 | | E(DIHE)=1528.905 E(IMPR)=176.534 E(VDW )=464.842 E(ELEC)=-15978.107 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=32.532 | | 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)=47.517 E(kin)=34.025 temperature=2.388 | | Etotal =56.166 grad(E)=0.271 E(BOND)=42.614 E(ANGL)=30.946 | | E(DIHE)=8.059 E(IMPR)=2.062 E(VDW )=21.818 E(ELEC)=52.868 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=5.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1924.886 E(kin)=7138.055 temperature=500.876 | | Etotal =-9062.941 grad(E)=34.725 E(BOND)=2204.463 E(ANGL)=2001.758 | | E(DIHE)=1574.340 E(IMPR)=175.766 E(VDW )=554.913 E(ELEC)=-15624.072 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=35.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=663.565 E(kin)=49.680 temperature=3.486 | | Etotal =654.155 grad(E)=0.768 E(BOND)=89.551 E(ANGL)=57.016 | | E(DIHE)=97.521 E(IMPR)=15.139 E(VDW )=84.383 E(ELEC)=436.500 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=7.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591685 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2540.943 E(kin)=7135.613 temperature=500.705 | | Etotal =-9676.556 grad(E)=34.185 E(BOND)=2054.104 E(ANGL)=2043.570 | | E(DIHE)=1505.288 E(IMPR)=182.074 E(VDW )=383.170 E(ELEC)=-15897.467 | | E(HARM)=0.000 E(CDIH)=18.626 E(NCS )=0.000 E(NOE )=34.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2548.306 E(kin)=7130.713 temperature=500.361 | | Etotal =-9679.019 grad(E)=34.120 E(BOND)=2139.336 E(ANGL)=1980.841 | | E(DIHE)=1517.359 E(IMPR)=179.625 E(VDW )=415.971 E(ELEC)=-15959.011 | | E(HARM)=0.000 E(CDIH)=13.629 E(NCS )=0.000 E(NOE )=33.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.771 E(kin)=37.905 temperature=2.660 | | Etotal =38.340 grad(E)=0.279 E(BOND)=46.450 E(ANGL)=38.019 | | E(DIHE)=9.759 E(IMPR)=5.462 E(VDW )=35.330 E(ELEC)=56.602 | | E(HARM)=0.000 E(CDIH)=4.301 E(NCS )=0.000 E(NOE )=6.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1950.862 E(kin)=7137.749 temperature=500.855 | | Etotal =-9088.611 grad(E)=34.700 E(BOND)=2201.750 E(ANGL)=2000.887 | | E(DIHE)=1571.965 E(IMPR)=175.927 E(VDW )=549.124 E(ELEC)=-15638.028 | | E(HARM)=0.000 E(CDIH)=13.995 E(NCS )=0.000 E(NOE )=35.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=661.445 E(kin)=49.267 temperature=3.457 | | Etotal =652.155 grad(E)=0.764 E(BOND)=89.132 E(ANGL)=56.507 | | E(DIHE)=96.165 E(IMPR)=14.882 E(VDW )=87.445 E(ELEC)=432.673 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=7.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2448.321 E(kin)=7139.453 temperature=500.974 | | Etotal =-9587.773 grad(E)=34.608 E(BOND)=2147.719 E(ANGL)=2049.310 | | E(DIHE)=1493.334 E(IMPR)=168.241 E(VDW )=370.498 E(ELEC)=-15869.694 | | E(HARM)=0.000 E(CDIH)=15.741 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2439.263 E(kin)=7115.216 temperature=499.273 | | Etotal =-9554.479 grad(E)=34.312 E(BOND)=2154.752 E(ANGL)=2021.667 | | E(DIHE)=1507.141 E(IMPR)=176.223 E(VDW )=359.061 E(ELEC)=-15820.918 | | E(HARM)=0.000 E(CDIH)=13.096 E(NCS )=0.000 E(NOE )=34.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.037 E(kin)=43.243 temperature=3.034 | | Etotal =48.062 grad(E)=0.202 E(BOND)=43.690 E(ANGL)=30.198 | | E(DIHE)=6.742 E(IMPR)=4.109 E(VDW )=29.641 E(ELEC)=52.246 | | E(HARM)=0.000 E(CDIH)=3.582 E(NCS )=0.000 E(NOE )=4.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1970.398 E(kin)=7136.848 temperature=500.791 | | Etotal =-9107.245 grad(E)=34.684 E(BOND)=2199.870 E(ANGL)=2001.718 | | E(DIHE)=1569.372 E(IMPR)=175.939 E(VDW )=541.521 E(ELEC)=-15645.343 | | E(HARM)=0.000 E(CDIH)=13.959 E(NCS )=0.000 E(NOE )=35.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=655.177 E(kin)=49.239 temperature=3.455 | | Etotal =645.539 grad(E)=0.754 E(BOND)=88.249 E(ANGL)=55.843 | | E(DIHE)=95.084 E(IMPR)=14.605 E(VDW )=93.611 E(ELEC)=425.572 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590997 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2466.795 E(kin)=7186.043 temperature=504.243 | | Etotal =-9652.837 grad(E)=34.121 E(BOND)=2072.802 E(ANGL)=1983.105 | | E(DIHE)=1484.656 E(IMPR)=181.438 E(VDW )=495.039 E(ELEC)=-15926.063 | | E(HARM)=0.000 E(CDIH)=22.688 E(NCS )=0.000 E(NOE )=33.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2445.127 E(kin)=7127.693 temperature=500.149 | | Etotal =-9572.819 grad(E)=34.289 E(BOND)=2167.861 E(ANGL)=2024.565 | | E(DIHE)=1491.744 E(IMPR)=172.805 E(VDW )=480.954 E(ELEC)=-15959.000 | | E(HARM)=0.000 E(CDIH)=15.450 E(NCS )=0.000 E(NOE )=32.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.743 E(kin)=36.285 temperature=2.546 | | Etotal =40.932 grad(E)=0.315 E(BOND)=49.746 E(ANGL)=34.811 | | E(DIHE)=4.254 E(IMPR)=6.299 E(VDW )=24.112 E(ELEC)=33.340 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=5.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1988.657 E(kin)=7136.495 temperature=500.767 | | Etotal =-9125.152 grad(E)=34.669 E(BOND)=2198.639 E(ANGL)=2002.597 | | E(DIHE)=1566.387 E(IMPR)=175.819 E(VDW )=539.192 E(ELEC)=-15657.407 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=35.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=648.915 E(kin)=48.836 temperature=3.427 | | Etotal =639.354 grad(E)=0.745 E(BOND)=87.301 E(ANGL)=55.357 | | E(DIHE)=94.429 E(IMPR)=14.387 E(VDW )=92.650 E(ELEC)=421.695 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=7.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2540.198 E(kin)=7178.327 temperature=503.702 | | Etotal =-9718.524 grad(E)=34.119 E(BOND)=2113.899 E(ANGL)=1999.622 | | E(DIHE)=1512.913 E(IMPR)=178.923 E(VDW )=374.020 E(ELEC)=-15935.239 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=32.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2506.066 E(kin)=7134.716 temperature=500.642 | | Etotal =-9640.781 grad(E)=34.236 E(BOND)=2156.356 E(ANGL)=1992.795 | | E(DIHE)=1512.431 E(IMPR)=175.940 E(VDW )=406.567 E(ELEC)=-15937.447 | | E(HARM)=0.000 E(CDIH)=17.413 E(NCS )=0.000 E(NOE )=35.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.485 E(kin)=31.384 temperature=2.202 | | Etotal =43.724 grad(E)=0.177 E(BOND)=46.993 E(ANGL)=45.629 | | E(DIHE)=12.609 E(IMPR)=6.127 E(VDW )=37.165 E(ELEC)=82.687 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=4.319 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-2007.820 E(kin)=7136.429 temperature=500.762 | | Etotal =-9144.249 grad(E)=34.653 E(BOND)=2197.072 E(ANGL)=2002.234 | | E(DIHE)=1564.388 E(IMPR)=175.823 E(VDW )=534.280 E(ELEC)=-15667.779 | | E(HARM)=0.000 E(CDIH)=14.142 E(NCS )=0.000 E(NOE )=35.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=644.267 E(kin)=48.303 temperature=3.389 | | Etotal =634.970 grad(E)=0.737 E(BOND)=86.514 E(ANGL)=55.059 | | E(DIHE)=93.254 E(IMPR)=14.167 E(VDW )=94.576 E(ELEC)=417.482 | | E(HARM)=0.000 E(CDIH)=4.450 E(NCS )=0.000 E(NOE )=6.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2485.017 E(kin)=7120.054 temperature=499.613 | | Etotal =-9605.071 grad(E)=34.394 E(BOND)=2161.106 E(ANGL)=2006.046 | | E(DIHE)=1501.481 E(IMPR)=170.716 E(VDW )=458.828 E(ELEC)=-15959.200 | | E(HARM)=0.000 E(CDIH)=18.524 E(NCS )=0.000 E(NOE )=37.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.235 E(kin)=7117.964 temperature=499.466 | | Etotal =-9614.199 grad(E)=34.269 E(BOND)=2160.742 E(ANGL)=2024.408 | | E(DIHE)=1514.750 E(IMPR)=171.591 E(VDW )=441.666 E(ELEC)=-15973.269 | | E(HARM)=0.000 E(CDIH)=14.066 E(NCS )=0.000 E(NOE )=31.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.708 E(kin)=40.811 temperature=2.864 | | Etotal =44.166 grad(E)=0.191 E(BOND)=46.371 E(ANGL)=38.080 | | E(DIHE)=9.168 E(IMPR)=5.875 E(VDW )=26.267 E(ELEC)=32.056 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=4.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2025.263 E(kin)=7135.770 temperature=500.716 | | Etotal =-9161.033 grad(E)=34.639 E(BOND)=2195.775 E(ANGL)=2003.026 | | E(DIHE)=1562.616 E(IMPR)=175.672 E(VDW )=530.972 E(ELEC)=-15678.689 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=35.456 | | 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 1400 steps ----------------------- | E(kin)+E(total)=639.145 E(kin)=48.178 temperature=3.381 | | Etotal =629.653 grad(E)=0.728 E(BOND)=85.671 E(ANGL)=54.698 | | E(DIHE)=92.052 E(IMPR)=13.978 E(VDW )=94.579 E(ELEC)=413.904 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=6.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2422.346 E(kin)=7123.855 temperature=499.880 | | Etotal =-9546.200 grad(E)=34.341 E(BOND)=2148.032 E(ANGL)=2034.937 | | E(DIHE)=1493.997 E(IMPR)=170.353 E(VDW )=312.911 E(ELEC)=-15770.459 | | E(HARM)=0.000 E(CDIH)=16.687 E(NCS )=0.000 E(NOE )=47.343 | | 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)=-2470.151 E(kin)=7117.351 temperature=499.423 | | Etotal =-9587.502 grad(E)=34.369 E(BOND)=2163.993 E(ANGL)=2031.557 | | E(DIHE)=1491.676 E(IMPR)=169.722 E(VDW )=350.316 E(ELEC)=-15852.730 | | E(HARM)=0.000 E(CDIH)=18.002 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)=19.825 E(kin)=33.837 temperature=2.374 | | Etotal =39.617 grad(E)=0.157 E(BOND)=44.577 E(ANGL)=35.513 | | E(DIHE)=10.534 E(IMPR)=7.385 E(VDW )=46.008 E(ELEC)=72.140 | | E(HARM)=0.000 E(CDIH)=6.211 E(NCS )=0.000 E(NOE )=4.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2040.604 E(kin)=7135.135 temperature=500.671 | | Etotal =-9175.739 grad(E)=34.630 E(BOND)=2194.679 E(ANGL)=2004.010 | | E(DIHE)=1560.169 E(IMPR)=175.467 E(VDW )=524.743 E(ELEC)=-15684.691 | | E(HARM)=0.000 E(CDIH)=14.273 E(NCS )=0.000 E(NOE )=35.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=633.264 E(kin)=47.873 temperature=3.359 | | Etotal =623.619 grad(E)=0.718 E(BOND)=84.786 E(ANGL)=54.400 | | E(DIHE)=91.393 E(IMPR)=13.846 E(VDW )=98.977 E(ELEC)=408.163 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2415.189 E(kin)=7086.470 temperature=497.256 | | Etotal =-9501.659 grad(E)=34.472 E(BOND)=2212.383 E(ANGL)=2066.320 | | E(DIHE)=1495.801 E(IMPR)=156.399 E(VDW )=366.087 E(ELEC)=-15864.133 | | E(HARM)=0.000 E(CDIH)=16.612 E(NCS )=0.000 E(NOE )=48.872 | | 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)=-2395.618 E(kin)=7124.387 temperature=499.917 | | Etotal =-9520.005 grad(E)=34.423 E(BOND)=2184.110 E(ANGL)=2021.916 | | E(DIHE)=1506.448 E(IMPR)=163.790 E(VDW )=332.133 E(ELEC)=-15784.777 | | E(HARM)=0.000 E(CDIH)=15.706 E(NCS )=0.000 E(NOE )=40.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.705 E(kin)=37.435 temperature=2.627 | | Etotal =37.519 grad(E)=0.207 E(BOND)=48.035 E(ANGL)=30.369 | | E(DIHE)=10.992 E(IMPR)=7.789 E(VDW )=34.739 E(ELEC)=46.899 | | E(HARM)=0.000 E(CDIH)=7.394 E(NCS )=0.000 E(NOE )=4.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2052.438 E(kin)=7134.777 temperature=500.646 | | Etotal =-9187.215 grad(E)=34.623 E(BOND)=2194.327 E(ANGL)=2004.606 | | E(DIHE)=1558.379 E(IMPR)=175.077 E(VDW )=518.322 E(ELEC)=-15688.027 | | E(HARM)=0.000 E(CDIH)=14.320 E(NCS )=0.000 E(NOE )=35.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=625.881 E(kin)=47.601 temperature=3.340 | | Etotal =616.282 grad(E)=0.707 E(BOND)=83.842 E(ANGL)=53.868 | | E(DIHE)=90.395 E(IMPR)=13.847 E(VDW )=103.467 E(ELEC)=401.796 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=6.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2583.723 E(kin)=7154.648 temperature=502.040 | | Etotal =-9738.371 grad(E)=34.196 E(BOND)=2152.836 E(ANGL)=1930.489 | | E(DIHE)=1517.877 E(IMPR)=159.855 E(VDW )=458.722 E(ELEC)=-16005.968 | | E(HARM)=0.000 E(CDIH)=15.599 E(NCS )=0.000 E(NOE )=32.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2515.495 E(kin)=7147.404 temperature=501.532 | | Etotal =-9662.899 grad(E)=34.317 E(BOND)=2175.709 E(ANGL)=1989.692 | | E(DIHE)=1486.411 E(IMPR)=159.364 E(VDW )=443.011 E(ELEC)=-15963.441 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=34.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.702 E(kin)=42.497 temperature=2.982 | | Etotal =71.502 grad(E)=0.271 E(BOND)=55.578 E(ANGL)=36.400 | | E(DIHE)=17.199 E(IMPR)=2.378 E(VDW )=29.709 E(ELEC)=59.620 | | E(HARM)=0.000 E(CDIH)=4.031 E(NCS )=0.000 E(NOE )=6.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2067.375 E(kin)=7135.184 temperature=500.675 | | Etotal =-9202.559 grad(E)=34.613 E(BOND)=2193.726 E(ANGL)=2004.125 | | E(DIHE)=1556.057 E(IMPR)=174.571 E(VDW )=515.893 E(ELEC)=-15696.911 | | E(HARM)=0.000 E(CDIH)=14.239 E(NCS )=0.000 E(NOE )=35.741 | | 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 1550 steps ----------------------- | E(kin)+E(total)=621.231 E(kin)=47.498 temperature=3.333 | | Etotal =612.193 grad(E)=0.700 E(BOND)=83.146 E(ANGL)=53.459 | | E(DIHE)=89.883 E(IMPR)=13.908 E(VDW )=102.789 E(ELEC)=398.391 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=6.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2528.286 E(kin)=7073.144 temperature=496.321 | | Etotal =-9601.430 grad(E)=34.684 E(BOND)=2265.333 E(ANGL)=2002.899 | | E(DIHE)=1483.542 E(IMPR)=173.493 E(VDW )=339.615 E(ELEC)=-15938.105 | | E(HARM)=0.000 E(CDIH)=26.464 E(NCS )=0.000 E(NOE )=45.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2562.048 E(kin)=7117.254 temperature=499.416 | | Etotal =-9679.302 grad(E)=34.311 E(BOND)=2167.235 E(ANGL)=1986.579 | | E(DIHE)=1502.021 E(IMPR)=177.630 E(VDW )=430.409 E(ELEC)=-15990.264 | | E(HARM)=0.000 E(CDIH)=15.426 E(NCS )=0.000 E(NOE )=31.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.877 E(kin)=31.332 temperature=2.199 | | Etotal =35.515 grad(E)=0.218 E(BOND)=44.310 E(ANGL)=36.023 | | E(DIHE)=11.843 E(IMPR)=6.830 E(VDW )=47.271 E(ELEC)=42.609 | | E(HARM)=0.000 E(CDIH)=4.164 E(NCS )=0.000 E(NOE )=6.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2082.834 E(kin)=7134.624 temperature=500.635 | | Etotal =-9217.457 grad(E)=34.604 E(BOND)=2192.898 E(ANGL)=2003.577 | | E(DIHE)=1554.368 E(IMPR)=174.666 E(VDW )=513.221 E(ELEC)=-15706.078 | | E(HARM)=0.000 E(CDIH)=14.276 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=617.481 E(kin)=47.180 temperature=3.311 | | Etotal =608.267 grad(E)=0.692 E(BOND)=82.340 E(ANGL)=53.089 | | E(DIHE)=88.990 E(IMPR)=13.753 E(VDW )=102.599 E(ELEC)=395.496 | | E(HARM)=0.000 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589112 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2450.943 E(kin)=7137.889 temperature=500.864 | | Etotal =-9588.831 grad(E)=34.650 E(BOND)=2226.177 E(ANGL)=1993.071 | | E(DIHE)=1508.255 E(IMPR)=171.125 E(VDW )=411.348 E(ELEC)=-15949.973 | | E(HARM)=0.000 E(CDIH)=14.634 E(NCS )=0.000 E(NOE )=36.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2521.615 E(kin)=7117.525 temperature=499.435 | | Etotal =-9639.140 grad(E)=34.403 E(BOND)=2169.706 E(ANGL)=1994.979 | | E(DIHE)=1500.145 E(IMPR)=170.023 E(VDW )=389.727 E(ELEC)=-15912.620 | | E(HARM)=0.000 E(CDIH)=15.830 E(NCS )=0.000 E(NOE )=33.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.627 E(kin)=35.050 temperature=2.459 | | Etotal =46.439 grad(E)=0.216 E(BOND)=35.614 E(ANGL)=34.020 | | E(DIHE)=7.376 E(IMPR)=6.883 E(VDW )=27.922 E(ELEC)=35.413 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=5.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2096.130 E(kin)=7134.105 temperature=500.599 | | Etotal =-9230.236 grad(E)=34.598 E(BOND)=2192.196 E(ANGL)=2003.317 | | E(DIHE)=1552.725 E(IMPR)=174.526 E(VDW )=509.479 E(ELEC)=-15712.337 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=35.536 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=612.702 E(kin)=46.950 temperature=3.294 | | Etotal =603.380 grad(E)=0.683 E(BOND)=81.416 E(ANGL)=52.633 | | E(DIHE)=88.132 E(IMPR)=13.619 E(VDW )=103.341 E(ELEC)=391.112 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=6.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2343.070 E(kin)=7143.717 temperature=501.273 | | Etotal =-9486.786 grad(E)=34.679 E(BOND)=2259.533 E(ANGL)=1931.390 | | E(DIHE)=1496.235 E(IMPR)=170.314 E(VDW )=416.961 E(ELEC)=-15797.354 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=27.976 | | 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)=-2409.564 E(kin)=7112.900 temperature=499.111 | | Etotal =-9522.464 grad(E)=34.580 E(BOND)=2195.774 E(ANGL)=1988.112 | | E(DIHE)=1502.935 E(IMPR)=172.340 E(VDW )=451.472 E(ELEC)=-15880.889 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=33.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.775 E(kin)=42.985 temperature=3.016 | | Etotal =55.126 grad(E)=0.373 E(BOND)=38.336 E(ANGL)=34.329 | | E(DIHE)=8.134 E(IMPR)=4.475 E(VDW )=29.898 E(ELEC)=54.730 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=5.627 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2105.349 E(kin)=7133.482 temperature=500.555 | | Etotal =-9238.831 grad(E)=34.597 E(BOND)=2192.301 E(ANGL)=2002.869 | | E(DIHE)=1551.261 E(IMPR)=174.461 E(VDW )=507.773 E(ELEC)=-15717.295 | | E(HARM)=0.000 E(CDIH)=14.323 E(NCS )=0.000 E(NOE )=35.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=605.967 E(kin)=46.975 temperature=3.296 | | Etotal =596.562 grad(E)=0.676 E(BOND)=80.481 E(ANGL)=52.250 | | E(DIHE)=87.244 E(IMPR)=13.444 E(VDW )=102.409 E(ELEC)=386.483 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=6.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2423.692 E(kin)=7155.255 temperature=502.083 | | Etotal =-9578.947 grad(E)=34.517 E(BOND)=2220.921 E(ANGL)=1978.001 | | E(DIHE)=1482.556 E(IMPR)=168.258 E(VDW )=341.033 E(ELEC)=-15804.105 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=24.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.501 E(kin)=7136.161 temperature=500.743 | | Etotal =-9521.662 grad(E)=34.561 E(BOND)=2195.858 E(ANGL)=1984.578 | | E(DIHE)=1499.522 E(IMPR)=165.431 E(VDW )=393.695 E(ELEC)=-15806.748 | | E(HARM)=0.000 E(CDIH)=12.944 E(NCS )=0.000 E(NOE )=33.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.093 E(kin)=38.817 temperature=2.724 | | Etotal =45.338 grad(E)=0.272 E(BOND)=52.804 E(ANGL)=31.639 | | E(DIHE)=10.466 E(IMPR)=6.253 E(VDW )=39.494 E(ELEC)=49.579 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=6.519 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2113.353 E(kin)=7133.558 temperature=500.561 | | Etotal =-9246.912 grad(E)=34.596 E(BOND)=2192.402 E(ANGL)=2002.347 | | E(DIHE)=1549.783 E(IMPR)=174.203 E(VDW )=504.514 E(ELEC)=-15719.850 | | E(HARM)=0.000 E(CDIH)=14.283 E(NCS )=0.000 E(NOE )=35.407 | | 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 1750 steps ----------------------- | E(kin)+E(total)=599.083 E(kin)=46.764 temperature=3.281 | | Etotal =589.913 grad(E)=0.668 E(BOND)=79.826 E(ANGL)=51.864 | | E(DIHE)=86.438 E(IMPR)=13.378 E(VDW )=102.925 E(ELEC)=381.305 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2413.748 E(kin)=7084.788 temperature=497.138 | | Etotal =-9498.536 grad(E)=34.402 E(BOND)=2220.547 E(ANGL)=1972.700 | | E(DIHE)=1499.945 E(IMPR)=183.363 E(VDW )=362.393 E(ELEC)=-15779.396 | | E(HARM)=0.000 E(CDIH)=8.510 E(NCS )=0.000 E(NOE )=33.403 | | 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)=-2425.914 E(kin)=7122.212 temperature=499.764 | | Etotal =-9548.126 grad(E)=34.476 E(BOND)=2173.300 E(ANGL)=2003.580 | | E(DIHE)=1500.954 E(IMPR)=170.833 E(VDW )=330.054 E(ELEC)=-15769.706 | | E(HARM)=0.000 E(CDIH)=12.204 E(NCS )=0.000 E(NOE )=30.656 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.924 E(kin)=48.214 temperature=3.383 | | Etotal =49.565 grad(E)=0.267 E(BOND)=40.126 E(ANGL)=32.323 | | E(DIHE)=6.571 E(IMPR)=5.514 E(VDW )=21.000 E(ELEC)=25.631 | | E(HARM)=0.000 E(CDIH)=4.721 E(NCS )=0.000 E(NOE )=7.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2122.035 E(kin)=7133.243 temperature=500.538 | | Etotal =-9255.279 grad(E)=34.593 E(BOND)=2191.872 E(ANGL)=2002.381 | | E(DIHE)=1548.426 E(IMPR)=174.110 E(VDW )=499.668 E(ELEC)=-15721.235 | | E(HARM)=0.000 E(CDIH)=14.225 E(NCS )=0.000 E(NOE )=35.275 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=592.943 E(kin)=46.842 temperature=3.287 | | Etotal =583.823 grad(E)=0.660 E(BOND)=79.055 E(ANGL)=51.422 | | E(DIHE)=85.613 E(IMPR)=13.234 E(VDW )=105.516 E(ELEC)=376.085 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=6.883 | | 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 585286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583904 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2429.977 E(kin)=7182.006 temperature=503.960 | | Etotal =-9611.983 grad(E)=33.975 E(BOND)=2158.418 E(ANGL)=1935.216 | | E(DIHE)=1489.571 E(IMPR)=163.992 E(VDW )=407.021 E(ELEC)=-15824.027 | | E(HARM)=0.000 E(CDIH)=17.926 E(NCS )=0.000 E(NOE )=39.898 | | 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)=-2436.631 E(kin)=7127.892 temperature=500.163 | | Etotal =-9564.524 grad(E)=34.553 E(BOND)=2183.368 E(ANGL)=1980.710 | | E(DIHE)=1500.190 E(IMPR)=175.280 E(VDW )=383.094 E(ELEC)=-15835.067 | | E(HARM)=0.000 E(CDIH)=11.857 E(NCS )=0.000 E(NOE )=36.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.464 E(kin)=59.358 temperature=4.165 | | Etotal =63.866 grad(E)=0.497 E(BOND)=51.977 E(ANGL)=43.625 | | E(DIHE)=6.793 E(IMPR)=6.550 E(VDW )=18.874 E(ELEC)=35.669 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2130.538 E(kin)=7133.099 temperature=500.528 | | Etotal =-9263.637 grad(E)=34.592 E(BOND)=2191.642 E(ANGL)=2001.795 | | E(DIHE)=1547.123 E(IMPR)=174.141 E(VDW )=496.517 E(ELEC)=-15724.312 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=35.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=587.111 E(kin)=47.232 temperature=3.314 | | Etotal =578.154 grad(E)=0.657 E(BOND)=78.459 E(ANGL)=51.347 | | E(DIHE)=84.817 E(IMPR)=13.100 E(VDW )=105.829 E(ELEC)=371.473 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=6.816 | | 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 583462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582784 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2477.286 E(kin)=7114.706 temperature=499.238 | | Etotal =-9591.992 grad(E)=34.611 E(BOND)=2220.266 E(ANGL)=1962.626 | | E(DIHE)=1470.878 E(IMPR)=155.377 E(VDW )=393.820 E(ELEC)=-15831.665 | | E(HARM)=0.000 E(CDIH)=5.740 E(NCS )=0.000 E(NOE )=30.966 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2454.563 E(kin)=7132.104 temperature=500.458 | | Etotal =-9586.667 grad(E)=34.629 E(BOND)=2193.213 E(ANGL)=1967.798 | | E(DIHE)=1486.773 E(IMPR)=158.421 E(VDW )=369.111 E(ELEC)=-15811.132 | | E(HARM)=0.000 E(CDIH)=12.379 E(NCS )=0.000 E(NOE )=36.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.618 E(kin)=46.219 temperature=3.243 | | Etotal =53.718 grad(E)=0.386 E(BOND)=36.912 E(ANGL)=35.918 | | E(DIHE)=8.861 E(IMPR)=5.133 E(VDW )=21.016 E(ELEC)=18.879 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=4.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2139.065 E(kin)=7133.072 temperature=500.526 | | Etotal =-9272.137 grad(E)=34.593 E(BOND)=2191.683 E(ANGL)=2000.901 | | E(DIHE)=1545.534 E(IMPR)=173.728 E(VDW )=493.164 E(ELEC)=-15726.597 | | E(HARM)=0.000 E(CDIH)=14.115 E(NCS )=0.000 E(NOE )=35.335 | | 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 1900 steps ----------------------- | E(kin)+E(total)=581.671 E(kin)=47.206 temperature=3.312 | | Etotal =572.901 grad(E)=0.651 E(BOND)=77.651 E(ANGL)=51.291 | | E(DIHE)=84.261 E(IMPR)=13.195 E(VDW )=106.454 E(ELEC)=366.829 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=6.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 582136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2355.631 E(kin)=7188.437 temperature=504.411 | | Etotal =-9544.069 grad(E)=34.793 E(BOND)=2175.172 E(ANGL)=1981.302 | | E(DIHE)=1506.890 E(IMPR)=157.859 E(VDW )=422.480 E(ELEC)=-15832.494 | | E(HARM)=0.000 E(CDIH)=22.877 E(NCS )=0.000 E(NOE )=21.846 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.398 E(kin)=7113.362 temperature=499.143 | | Etotal =-9498.760 grad(E)=34.715 E(BOND)=2194.184 E(ANGL)=1987.459 | | E(DIHE)=1492.472 E(IMPR)=158.680 E(VDW )=441.526 E(ELEC)=-15821.523 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=34.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.594 E(kin)=49.394 temperature=3.466 | | Etotal =58.551 grad(E)=0.272 E(BOND)=40.961 E(ANGL)=29.976 | | E(DIHE)=11.123 E(IMPR)=5.183 E(VDW )=20.278 E(ELEC)=27.592 | | E(HARM)=0.000 E(CDIH)=4.936 E(NCS )=0.000 E(NOE )=7.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2145.381 E(kin)=7132.567 temperature=500.491 | | Etotal =-9277.948 grad(E)=34.596 E(BOND)=2191.747 E(ANGL)=2000.556 | | E(DIHE)=1544.174 E(IMPR)=173.342 E(VDW )=491.840 E(ELEC)=-15729.031 | | E(HARM)=0.000 E(CDIH)=14.120 E(NCS )=0.000 E(NOE )=35.303 | | 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 1950 steps ----------------------- | E(kin)+E(total)=575.537 E(kin)=47.365 temperature=3.324 | | Etotal =566.719 grad(E)=0.644 E(BOND)=76.930 E(ANGL)=50.900 | | E(DIHE)=83.615 E(IMPR)=13.266 E(VDW )=105.447 E(ELEC)=362.433 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=6.785 | | 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 580221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2531.938 E(kin)=7142.274 temperature=501.172 | | Etotal =-9674.212 grad(E)=34.565 E(BOND)=2166.423 E(ANGL)=1946.841 | | E(DIHE)=1470.177 E(IMPR)=186.610 E(VDW )=411.751 E(ELEC)=-15916.404 | | E(HARM)=0.000 E(CDIH)=23.308 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2437.001 E(kin)=7146.080 temperature=501.439 | | Etotal =-9583.081 grad(E)=34.680 E(BOND)=2192.708 E(ANGL)=1954.389 | | E(DIHE)=1497.682 E(IMPR)=169.591 E(VDW )=352.329 E(ELEC)=-15798.556 | | E(HARM)=0.000 E(CDIH)=15.640 E(NCS )=0.000 E(NOE )=33.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.218 E(kin)=29.200 temperature=2.049 | | Etotal =59.801 grad(E)=0.184 E(BOND)=32.020 E(ANGL)=27.905 | | E(DIHE)=10.849 E(IMPR)=8.504 E(VDW )=47.557 E(ELEC)=57.747 | | E(HARM)=0.000 E(CDIH)=5.198 E(NCS )=0.000 E(NOE )=9.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2152.672 E(kin)=7132.905 temperature=500.515 | | Etotal =-9285.577 grad(E)=34.598 E(BOND)=2191.771 E(ANGL)=1999.402 | | E(DIHE)=1543.012 E(IMPR)=173.248 E(VDW )=488.352 E(ELEC)=-15730.769 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=35.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=570.167 E(kin)=47.044 temperature=3.301 | | Etotal =561.694 grad(E)=0.637 E(BOND)=76.131 E(ANGL)=50.966 | | E(DIHE)=82.899 E(IMPR)=13.181 E(VDW )=106.640 E(ELEC)=358.155 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4781 SELRPN: 0 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.02187 -0.02108 -0.00593 ang. mom. [amu A/ps] :-320536.33576 204832.64707 -4639.03398 kin. ener. [Kcal/mol] : 0.27361 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 12190 exclusions, 4145 interactions(1-4) and 8045 GB exclusions NBONDS: found 579923 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)=-1394.462 E(kin)=7210.520 temperature=505.961 | | Etotal =-8604.983 grad(E)=34.057 E(BOND)=2126.452 E(ANGL)=2001.279 | | E(DIHE)=2450.295 E(IMPR)=261.255 E(VDW )=411.751 E(ELEC)=-15916.404 | | E(HARM)=0.000 E(CDIH)=23.308 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 | ------------------------------------------------------------------------------- NBONDS: found 580043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1535.337 E(kin)=7146.736 temperature=501.485 | | Etotal =-8682.073 grad(E)=34.907 E(BOND)=2256.811 E(ANGL)=1971.519 | | E(DIHE)=2317.607 E(IMPR)=194.563 E(VDW )=451.793 E(ELEC)=-15918.298 | | E(HARM)=0.000 E(CDIH)=19.680 E(NCS )=0.000 E(NOE )=24.252 | | 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)=-1460.165 E(kin)=7144.653 temperature=501.339 | | Etotal =-8604.817 grad(E)=34.898 E(BOND)=2232.923 E(ANGL)=1997.048 | | E(DIHE)=2374.171 E(IMPR)=221.013 E(VDW )=405.611 E(ELEC)=-15888.327 | | E(HARM)=0.000 E(CDIH)=16.309 E(NCS )=0.000 E(NOE )=36.434 | | 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)=50.586 E(kin)=44.395 temperature=3.115 | | Etotal =67.649 grad(E)=0.317 E(BOND)=35.745 E(ANGL)=38.878 | | E(DIHE)=45.606 E(IMPR)=14.850 E(VDW )=40.701 E(ELEC)=40.344 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=7.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1461.698 E(kin)=7138.464 temperature=500.905 | | Etotal =-8600.163 grad(E)=34.942 E(BOND)=2217.264 E(ANGL)=2031.048 | | E(DIHE)=2318.629 E(IMPR)=210.562 E(VDW )=412.161 E(ELEC)=-15840.209 | | E(HARM)=0.000 E(CDIH)=14.599 E(NCS )=0.000 E(NOE )=35.783 | | 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)=-1490.388 E(kin)=7116.109 temperature=499.336 | | Etotal =-8606.497 grad(E)=34.822 E(BOND)=2220.429 E(ANGL)=2007.219 | | E(DIHE)=2332.785 E(IMPR)=210.239 E(VDW )=393.866 E(ELEC)=-15819.629 | | E(HARM)=0.000 E(CDIH)=14.727 E(NCS )=0.000 E(NOE )=33.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.916 E(kin)=39.280 temperature=2.756 | | Etotal =49.232 grad(E)=0.176 E(BOND)=44.246 E(ANGL)=39.334 | | E(DIHE)=6.159 E(IMPR)=7.731 E(VDW )=55.100 E(ELEC)=55.716 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=5.827 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1475.276 E(kin)=7130.381 temperature=500.338 | | Etotal =-8605.657 grad(E)=34.860 E(BOND)=2226.676 E(ANGL)=2002.133 | | E(DIHE)=2353.478 E(IMPR)=215.626 E(VDW )=399.739 E(ELEC)=-15853.978 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=35.151 | | 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 100 steps ----------------------- | E(kin)+E(total)=47.593 E(kin)=44.279 temperature=3.107 | | Etotal =59.167 grad(E)=0.259 E(BOND)=40.703 E(ANGL)=39.436 | | E(DIHE)=38.563 E(IMPR)=13.006 E(VDW )=48.793 E(ELEC)=59.547 | | E(HARM)=0.000 E(CDIH)=4.220 E(NCS )=0.000 E(NOE )=6.752 | | 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 580690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1489.964 E(kin)=7165.198 temperature=502.781 | | Etotal =-8655.162 grad(E)=34.331 E(BOND)=2156.633 E(ANGL)=1988.792 | | E(DIHE)=2342.089 E(IMPR)=231.382 E(VDW )=362.044 E(ELEC)=-15783.559 | | E(HARM)=0.000 E(CDIH)=18.252 E(NCS )=0.000 E(NOE )=29.204 | | 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)=-1468.825 E(kin)=7128.634 temperature=500.215 | | Etotal =-8597.459 grad(E)=34.779 E(BOND)=2204.822 E(ANGL)=2014.838 | | E(DIHE)=2318.001 E(IMPR)=216.309 E(VDW )=367.402 E(ELEC)=-15772.237 | | E(HARM)=0.000 E(CDIH)=16.381 E(NCS )=0.000 E(NOE )=37.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.379 E(kin)=30.230 temperature=2.121 | | Etotal =35.033 grad(E)=0.227 E(BOND)=39.003 E(ANGL)=27.721 | | E(DIHE)=11.090 E(IMPR)=8.514 E(VDW )=44.598 E(ELEC)=40.248 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=6.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1473.126 E(kin)=7129.799 temperature=500.297 | | Etotal =-8602.925 grad(E)=34.833 E(BOND)=2219.391 E(ANGL)=2006.368 | | E(DIHE)=2341.652 E(IMPR)=215.853 E(VDW )=388.960 E(ELEC)=-15826.731 | | E(HARM)=0.000 E(CDIH)=15.805 E(NCS )=0.000 E(NOE )=35.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=40.249 E(kin)=40.154 temperature=2.818 | | Etotal =52.515 grad(E)=0.252 E(BOND)=41.445 E(ANGL)=36.453 | | E(DIHE)=36.223 E(IMPR)=11.706 E(VDW )=49.825 E(ELEC)=66.247 | | E(HARM)=0.000 E(CDIH)=3.916 E(NCS )=0.000 E(NOE )=6.683 | | 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 580527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1616.513 E(kin)=7070.095 temperature=496.107 | | Etotal =-8686.608 grad(E)=34.671 E(BOND)=2155.033 E(ANGL)=2041.281 | | E(DIHE)=2296.136 E(IMPR)=208.357 E(VDW )=388.597 E(ELEC)=-15829.798 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=42.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1526.944 E(kin)=7139.476 temperature=500.976 | | Etotal =-8666.421 grad(E)=34.726 E(BOND)=2201.291 E(ANGL)=2009.234 | | E(DIHE)=2323.786 E(IMPR)=213.012 E(VDW )=345.994 E(ELEC)=-15806.544 | | E(HARM)=0.000 E(CDIH)=13.076 E(NCS )=0.000 E(NOE )=33.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.153 E(kin)=44.682 temperature=3.135 | | Etotal =69.564 grad(E)=0.280 E(BOND)=51.223 E(ANGL)=43.442 | | E(DIHE)=21.056 E(IMPR)=12.329 E(VDW )=20.261 E(ELEC)=39.482 | | E(HARM)=0.000 E(CDIH)=4.793 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 200 steps ----------------------------- | E(kin)+E(total)=-1486.580 E(kin)=7132.218 temperature=500.466 | | Etotal =-8618.799 grad(E)=34.806 E(BOND)=2214.866 E(ANGL)=2007.085 | | E(DIHE)=2337.186 E(IMPR)=215.143 E(VDW )=378.218 E(ELEC)=-15821.684 | | E(HARM)=0.000 E(CDIH)=15.123 E(NCS )=0.000 E(NOE )=35.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=49.114 E(kin)=41.545 temperature=2.915 | | Etotal =63.515 grad(E)=0.263 E(BOND)=44.784 E(ANGL)=38.340 | | E(DIHE)=33.982 E(IMPR)=11.929 E(VDW )=48.069 E(ELEC)=61.299 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=6.281 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.01901 0.08683 -0.07080 ang. mom. [amu A/ps] : 214204.23372-197470.59623 138580.52980 kin. ener. [Kcal/mol] : 3.68907 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-1918.998 E(kin)=6665.703 temperature=467.731 | | Etotal =-8584.701 grad(E)=34.232 E(BOND)=2116.980 E(ANGL)=2097.898 | | E(DIHE)=2296.136 E(IMPR)=291.700 E(VDW )=388.597 E(ELEC)=-15829.798 | | E(HARM)=0.000 E(CDIH)=11.234 E(NCS )=0.000 E(NOE )=42.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2131.619 E(kin)=6812.170 temperature=478.009 | | Etotal =-8943.789 grad(E)=34.067 E(BOND)=2109.130 E(ANGL)=1894.442 | | E(DIHE)=2327.344 E(IMPR)=248.640 E(VDW )=355.610 E(ELEC)=-15929.831 | | E(HARM)=0.000 E(CDIH)=20.200 E(NCS )=0.000 E(NOE )=30.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2024.643 E(kin)=6798.285 temperature=477.034 | | Etotal =-8822.928 grad(E)=34.523 E(BOND)=2180.259 E(ANGL)=1979.176 | | E(DIHE)=2313.347 E(IMPR)=252.673 E(VDW )=356.143 E(ELEC)=-15948.519 | | E(HARM)=0.000 E(CDIH)=13.292 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=93.653 E(kin)=59.687 temperature=4.188 | | Etotal =103.599 grad(E)=0.264 E(BOND)=43.669 E(ANGL)=52.029 | | E(DIHE)=14.180 E(IMPR)=15.130 E(VDW )=19.727 E(ELEC)=48.338 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=5.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2164.321 E(kin)=6677.252 temperature=468.542 | | Etotal =-8841.573 grad(E)=34.920 E(BOND)=2175.643 E(ANGL)=2003.071 | | E(DIHE)=2323.287 E(IMPR)=233.863 E(VDW )=461.608 E(ELEC)=-16084.438 | | E(HARM)=0.000 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=30.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2162.371 E(kin)=6772.151 temperature=475.201 | | Etotal =-8934.521 grad(E)=34.293 E(BOND)=2159.785 E(ANGL)=1944.911 | | E(DIHE)=2314.810 E(IMPR)=246.005 E(VDW )=426.493 E(ELEC)=-16074.762 | | E(HARM)=0.000 E(CDIH)=13.872 E(NCS )=0.000 E(NOE )=34.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.020 E(kin)=44.028 temperature=3.089 | | Etotal =51.220 grad(E)=0.271 E(BOND)=42.338 E(ANGL)=29.384 | | E(DIHE)=9.009 E(IMPR)=5.053 E(VDW )=42.018 E(ELEC)=93.316 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=3.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2093.507 E(kin)=6785.218 temperature=476.118 | | Etotal =-8878.725 grad(E)=34.408 E(BOND)=2170.022 E(ANGL)=1962.044 | | E(DIHE)=2314.079 E(IMPR)=249.339 E(VDW )=391.318 E(ELEC)=-16011.640 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=32.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=98.185 E(kin)=54.048 temperature=3.793 | | Etotal =98.952 grad(E)=0.291 E(BOND)=44.210 E(ANGL)=45.593 | | E(DIHE)=11.902 E(IMPR)=11.761 E(VDW )=48.110 E(ELEC)=97.502 | | E(HARM)=0.000 E(CDIH)=3.160 E(NCS )=0.000 E(NOE )=5.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2293.314 E(kin)=6810.224 temperature=477.872 | | Etotal =-9103.538 grad(E)=34.176 E(BOND)=2004.604 E(ANGL)=1937.012 | | E(DIHE)=2305.074 E(IMPR)=236.548 E(VDW )=416.615 E(ELEC)=-16057.968 | | E(HARM)=0.000 E(CDIH)=14.222 E(NCS )=0.000 E(NOE )=40.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.365 E(kin)=6787.867 temperature=476.303 | | Etotal =-9046.232 grad(E)=34.139 E(BOND)=2140.187 E(ANGL)=1954.257 | | E(DIHE)=2316.422 E(IMPR)=229.334 E(VDW )=458.762 E(ELEC)=-16193.568 | | E(HARM)=0.000 E(CDIH)=11.878 E(NCS )=0.000 E(NOE )=36.497 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.554 E(kin)=44.253 temperature=3.105 | | Etotal =49.732 grad(E)=0.378 E(BOND)=53.234 E(ANGL)=38.083 | | E(DIHE)=9.416 E(IMPR)=7.382 E(VDW )=38.830 E(ELEC)=53.587 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=5.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2148.460 E(kin)=6786.101 temperature=476.179 | | Etotal =-8934.560 grad(E)=34.318 E(BOND)=2160.077 E(ANGL)=1959.448 | | E(DIHE)=2314.860 E(IMPR)=242.671 E(VDW )=413.799 E(ELEC)=-16072.283 | | E(HARM)=0.000 E(CDIH)=13.014 E(NCS )=0.000 E(NOE )=33.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.202 E(kin)=51.008 temperature=3.579 | | Etotal =116.564 grad(E)=0.347 E(BOND)=49.451 E(ANGL)=43.391 | | E(DIHE)=11.190 E(IMPR)=14.118 E(VDW )=55.285 E(ELEC)=121.037 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=5.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2238.489 E(kin)=6689.468 temperature=469.399 | | Etotal =-8927.956 grad(E)=34.357 E(BOND)=2090.103 E(ANGL)=1950.820 | | E(DIHE)=2348.790 E(IMPR)=251.976 E(VDW )=488.368 E(ELEC)=-16122.609 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=49.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2285.287 E(kin)=6760.200 temperature=474.362 | | Etotal =-9045.487 grad(E)=34.122 E(BOND)=2139.417 E(ANGL)=1926.908 | | E(DIHE)=2329.017 E(IMPR)=235.259 E(VDW )=401.407 E(ELEC)=-16128.472 | | E(HARM)=0.000 E(CDIH)=15.905 E(NCS )=0.000 E(NOE )=35.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.329 E(kin)=49.537 temperature=3.476 | | Etotal =54.775 grad(E)=0.331 E(BOND)=43.103 E(ANGL)=42.859 | | E(DIHE)=9.588 E(IMPR)=10.230 E(VDW )=34.718 E(ELEC)=35.521 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=6.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2182.666 E(kin)=6779.626 temperature=475.725 | | Etotal =-8962.292 grad(E)=34.269 E(BOND)=2154.912 E(ANGL)=1951.313 | | E(DIHE)=2318.399 E(IMPR)=240.818 E(VDW )=410.701 E(ELEC)=-16086.330 | | E(HARM)=0.000 E(CDIH)=13.737 E(NCS )=0.000 E(NOE )=34.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.830 E(kin)=51.871 temperature=3.640 | | Etotal =115.098 grad(E)=0.353 E(BOND)=48.771 E(ANGL)=45.495 | | E(DIHE)=12.428 E(IMPR)=13.637 E(VDW )=51.210 E(ELEC)=109.064 | | E(HARM)=0.000 E(CDIH)=3.663 E(NCS )=0.000 E(NOE )=5.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.00401 0.00582 0.01595 ang. mom. [amu A/ps] :-128699.05201-165551.08504 17566.48996 kin. ener. [Kcal/mol] : 0.08692 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-2407.427 E(kin)=6404.196 temperature=449.381 | | Etotal =-8811.622 grad(E)=33.974 E(BOND)=2053.126 E(ANGL)=2003.341 | | E(DIHE)=2348.790 E(IMPR)=352.767 E(VDW )=488.368 E(ELEC)=-16122.609 | | E(HARM)=0.000 E(CDIH)=15.231 E(NCS )=0.000 E(NOE )=49.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2764.930 E(kin)=6389.008 temperature=448.316 | | Etotal =-9153.938 grad(E)=33.720 E(BOND)=2079.027 E(ANGL)=1871.889 | | E(DIHE)=2305.591 E(IMPR)=257.877 E(VDW )=482.764 E(ELEC)=-16193.309 | | E(HARM)=0.000 E(CDIH)=14.958 E(NCS )=0.000 E(NOE )=27.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2664.609 E(kin)=6456.979 temperature=453.085 | | Etotal =-9121.588 grad(E)=33.337 E(BOND)=2057.541 E(ANGL)=1888.180 | | E(DIHE)=2321.646 E(IMPR)=278.109 E(VDW )=406.059 E(ELEC)=-16120.762 | | E(HARM)=0.000 E(CDIH)=15.538 E(NCS )=0.000 E(NOE )=32.102 | | 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)=118.149 E(kin)=50.996 temperature=3.578 | | Etotal =93.700 grad(E)=0.276 E(BOND)=47.709 E(ANGL)=34.581 | | E(DIHE)=10.625 E(IMPR)=22.415 E(VDW )=51.277 E(ELEC)=51.349 | | E(HARM)=0.000 E(CDIH)=4.735 E(NCS )=0.000 E(NOE )=8.410 | | 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 581875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2891.641 E(kin)=6441.588 temperature=452.005 | | Etotal =-9333.229 grad(E)=32.962 E(BOND)=2016.022 E(ANGL)=1887.612 | | E(DIHE)=2298.711 E(IMPR)=242.965 E(VDW )=373.271 E(ELEC)=-16201.977 | | E(HARM)=0.000 E(CDIH)=9.928 E(NCS )=0.000 E(NOE )=40.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2864.389 E(kin)=6428.413 temperature=451.081 | | Etotal =-9292.802 grad(E)=33.125 E(BOND)=2046.883 E(ANGL)=1834.725 | | E(DIHE)=2307.101 E(IMPR)=250.165 E(VDW )=442.644 E(ELEC)=-16221.136 | | E(HARM)=0.000 E(CDIH)=10.795 E(NCS )=0.000 E(NOE )=36.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.420 E(kin)=36.597 temperature=2.568 | | Etotal =33.152 grad(E)=0.169 E(BOND)=32.488 E(ANGL)=31.149 | | E(DIHE)=10.546 E(IMPR)=8.849 E(VDW )=46.943 E(ELEC)=59.052 | | E(HARM)=0.000 E(CDIH)=3.938 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2764.499 E(kin)=6442.696 temperature=452.083 | | Etotal =-9207.195 grad(E)=33.231 E(BOND)=2052.212 E(ANGL)=1861.452 | | E(DIHE)=2314.373 E(IMPR)=264.137 E(VDW )=424.352 E(ELEC)=-16170.949 | | E(HARM)=0.000 E(CDIH)=13.166 E(NCS )=0.000 E(NOE )=34.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.348 E(kin)=46.626 temperature=3.272 | | Etotal =110.761 grad(E)=0.252 E(BOND)=41.161 E(ANGL)=42.396 | | E(DIHE)=12.843 E(IMPR)=22.036 E(VDW )=52.451 E(ELEC)=74.704 | | E(HARM)=0.000 E(CDIH)=4.958 E(NCS )=0.000 E(NOE )=7.048 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2880.091 E(kin)=6426.841 temperature=450.970 | | Etotal =-9306.931 grad(E)=33.148 E(BOND)=2011.084 E(ANGL)=1878.732 | | E(DIHE)=2302.992 E(IMPR)=271.701 E(VDW )=493.263 E(ELEC)=-16304.470 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=29.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2908.169 E(kin)=6412.531 temperature=449.966 | | Etotal =-9320.700 grad(E)=33.021 E(BOND)=2039.236 E(ANGL)=1813.566 | | E(DIHE)=2305.762 E(IMPR)=255.668 E(VDW )=459.336 E(ELEC)=-16239.060 | | E(HARM)=0.000 E(CDIH)=9.055 E(NCS )=0.000 E(NOE )=35.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.436 E(kin)=35.901 temperature=2.519 | | Etotal =37.660 grad(E)=0.256 E(BOND)=37.798 E(ANGL)=35.317 | | E(DIHE)=5.936 E(IMPR)=7.580 E(VDW )=43.466 E(ELEC)=51.553 | | E(HARM)=0.000 E(CDIH)=2.301 E(NCS )=0.000 E(NOE )=6.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2812.389 E(kin)=6432.641 temperature=451.377 | | Etotal =-9245.030 grad(E)=33.161 E(BOND)=2047.887 E(ANGL)=1845.490 | | E(DIHE)=2311.503 E(IMPR)=261.314 E(VDW )=436.013 E(ELEC)=-16193.653 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=34.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.804 E(kin)=45.619 temperature=3.201 | | Etotal =107.305 grad(E)=0.272 E(BOND)=40.535 E(ANGL)=46.083 | | E(DIHE)=11.755 E(IMPR)=18.943 E(VDW )=52.305 E(ELEC)=75.082 | | E(HARM)=0.000 E(CDIH)=4.681 E(NCS )=0.000 E(NOE )=6.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2966.819 E(kin)=6398.076 temperature=448.952 | | Etotal =-9364.895 grad(E)=33.127 E(BOND)=2012.158 E(ANGL)=1832.089 | | E(DIHE)=2301.655 E(IMPR)=249.032 E(VDW )=491.744 E(ELEC)=-16285.269 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=24.705 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2937.839 E(kin)=6422.926 temperature=450.696 | | Etotal =-9360.765 grad(E)=32.959 E(BOND)=2034.885 E(ANGL)=1832.358 | | E(DIHE)=2299.849 E(IMPR)=255.530 E(VDW )=496.323 E(ELEC)=-16319.179 | | E(HARM)=0.000 E(CDIH)=10.650 E(NCS )=0.000 E(NOE )=28.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.493 E(kin)=37.805 temperature=2.653 | | Etotal =48.288 grad(E)=0.206 E(BOND)=36.269 E(ANGL)=42.769 | | E(DIHE)=11.809 E(IMPR)=11.338 E(VDW )=25.114 E(ELEC)=42.688 | | E(HARM)=0.000 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=4.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2843.752 E(kin)=6430.212 temperature=451.207 | | Etotal =-9273.964 grad(E)=33.111 E(BOND)=2044.636 E(ANGL)=1842.207 | | E(DIHE)=2308.590 E(IMPR)=259.868 E(VDW )=451.091 E(ELEC)=-16225.034 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=33.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.710 E(kin)=43.998 temperature=3.087 | | Etotal =108.306 grad(E)=0.272 E(BOND)=39.911 E(ANGL)=45.633 | | E(DIHE)=12.805 E(IMPR)=17.537 E(VDW )=53.773 E(ELEC)=87.395 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=6.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.07224 0.04306 -0.04176 ang. mom. [amu A/ps] :-247244.92104-165087.10326 100331.50487 kin. ener. [Kcal/mol] : 2.51849 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-3145.410 E(kin)=6103.510 temperature=428.282 | | Etotal =-9248.920 grad(E)=32.816 E(BOND)=1977.661 E(ANGL)=1882.947 | | E(DIHE)=2301.655 E(IMPR)=348.645 E(VDW )=491.744 E(ELEC)=-16285.269 | | E(HARM)=0.000 E(CDIH)=8.991 E(NCS )=0.000 E(NOE )=24.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3492.199 E(kin)=6099.567 temperature=428.006 | | Etotal =-9591.766 grad(E)=32.056 E(BOND)=1952.478 E(ANGL)=1729.217 | | E(DIHE)=2299.386 E(IMPR)=263.303 E(VDW )=492.497 E(ELEC)=-16365.671 | | E(HARM)=0.000 E(CDIH)=11.709 E(NCS )=0.000 E(NOE )=25.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3416.479 E(kin)=6098.381 temperature=427.922 | | Etotal =-9514.860 grad(E)=32.382 E(BOND)=1980.481 E(ANGL)=1765.498 | | E(DIHE)=2301.925 E(IMPR)=276.988 E(VDW )=498.140 E(ELEC)=-16377.669 | | E(HARM)=0.000 E(CDIH)=10.848 E(NCS )=0.000 E(NOE )=28.929 | | 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)=112.812 E(kin)=54.856 temperature=3.849 | | Etotal =81.959 grad(E)=0.270 E(BOND)=51.459 E(ANGL)=30.074 | | E(DIHE)=9.416 E(IMPR)=20.659 E(VDW )=27.424 E(ELEC)=39.656 | | E(HARM)=0.000 E(CDIH)=3.089 E(NCS )=0.000 E(NOE )=5.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3646.140 E(kin)=5982.940 temperature=419.822 | | Etotal =-9629.080 grad(E)=32.623 E(BOND)=2011.457 E(ANGL)=1789.431 | | E(DIHE)=2295.575 E(IMPR)=252.127 E(VDW )=374.156 E(ELEC)=-16392.276 | | E(HARM)=0.000 E(CDIH)=15.402 E(NCS )=0.000 E(NOE )=25.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3565.355 E(kin)=6074.505 temperature=426.247 | | Etotal =-9639.860 grad(E)=32.203 E(BOND)=1952.661 E(ANGL)=1743.392 | | E(DIHE)=2304.621 E(IMPR)=253.089 E(VDW )=444.424 E(ELEC)=-16382.701 | | E(HARM)=0.000 E(CDIH)=12.935 E(NCS )=0.000 E(NOE )=31.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.292 E(kin)=45.825 temperature=3.216 | | Etotal =81.793 grad(E)=0.317 E(BOND)=58.110 E(ANGL)=41.486 | | E(DIHE)=6.632 E(IMPR)=6.456 E(VDW )=57.411 E(ELEC)=37.236 | | E(HARM)=0.000 E(CDIH)=2.995 E(NCS )=0.000 E(NOE )=3.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3490.917 E(kin)=6086.443 temperature=427.085 | | Etotal =-9577.360 grad(E)=32.293 E(BOND)=1966.571 E(ANGL)=1754.445 | | E(DIHE)=2303.273 E(IMPR)=265.038 E(VDW )=471.282 E(ELEC)=-16380.185 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=30.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.895 E(kin)=51.933 temperature=3.644 | | Etotal =103.005 grad(E)=0.307 E(BOND)=56.621 E(ANGL)=37.880 | | E(DIHE)=8.255 E(IMPR)=19.417 E(VDW )=52.397 E(ELEC)=38.547 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3681.089 E(kin)=6055.223 temperature=424.894 | | Etotal =-9736.311 grad(E)=32.284 E(BOND)=1972.449 E(ANGL)=1692.516 | | E(DIHE)=2303.439 E(IMPR)=254.221 E(VDW )=405.830 E(ELEC)=-16418.289 | | E(HARM)=0.000 E(CDIH)=12.288 E(NCS )=0.000 E(NOE )=41.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3669.615 E(kin)=6063.996 temperature=425.510 | | Etotal =-9733.611 grad(E)=32.028 E(BOND)=1932.445 E(ANGL)=1732.484 | | E(DIHE)=2308.088 E(IMPR)=257.256 E(VDW )=383.220 E(ELEC)=-16388.613 | | E(HARM)=0.000 E(CDIH)=11.611 E(NCS )=0.000 E(NOE )=29.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.636 E(kin)=43.168 temperature=3.029 | | Etotal =46.646 grad(E)=0.363 E(BOND)=44.884 E(ANGL)=35.505 | | E(DIHE)=10.088 E(IMPR)=7.385 E(VDW )=11.202 E(ELEC)=39.773 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3550.483 E(kin)=6078.961 temperature=426.560 | | Etotal =-9629.444 grad(E)=32.204 E(BOND)=1955.196 E(ANGL)=1747.125 | | E(DIHE)=2304.878 E(IMPR)=262.444 E(VDW )=441.928 E(ELEC)=-16382.994 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=30.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.697 E(kin)=50.311 temperature=3.530 | | Etotal =114.996 grad(E)=0.350 E(BOND)=55.386 E(ANGL)=38.523 | | E(DIHE)=9.192 E(IMPR)=16.822 E(VDW )=59.962 E(ELEC)=39.162 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590647 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3702.340 E(kin)=6104.712 temperature=428.367 | | Etotal =-9807.052 grad(E)=32.032 E(BOND)=2005.046 E(ANGL)=1738.513 | | E(DIHE)=2304.272 E(IMPR)=249.659 E(VDW )=562.522 E(ELEC)=-16714.925 | | E(HARM)=0.000 E(CDIH)=13.892 E(NCS )=0.000 E(NOE )=33.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3653.722 E(kin)=6059.532 temperature=425.196 | | Etotal =-9713.254 grad(E)=32.004 E(BOND)=1943.044 E(ANGL)=1749.144 | | E(DIHE)=2299.314 E(IMPR)=262.927 E(VDW )=486.751 E(ELEC)=-16504.080 | | E(HARM)=0.000 E(CDIH)=11.958 E(NCS )=0.000 E(NOE )=37.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.698 E(kin)=44.375 temperature=3.114 | | Etotal =50.039 grad(E)=0.284 E(BOND)=50.846 E(ANGL)=37.787 | | E(DIHE)=6.357 E(IMPR)=4.666 E(VDW )=41.326 E(ELEC)=89.465 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=6.134 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3576.293 E(kin)=6074.104 temperature=426.219 | | Etotal =-9650.396 grad(E)=32.154 E(BOND)=1952.158 E(ANGL)=1747.630 | | E(DIHE)=2303.487 E(IMPR)=262.565 E(VDW )=453.134 E(ELEC)=-16413.266 | | E(HARM)=0.000 E(CDIH)=11.838 E(NCS )=0.000 E(NOE )=32.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.470 E(kin)=49.613 temperature=3.481 | | Etotal =108.908 grad(E)=0.346 E(BOND)=54.541 E(ANGL)=38.350 | | E(DIHE)=8.904 E(IMPR)=14.756 E(VDW )=59.163 E(ELEC)=76.813 | | E(HARM)=0.000 E(CDIH)=3.731 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00421 -0.01916 -0.01297 ang. mom. [amu A/ps] : 276220.12484 108090.83692-107647.26646 kin. ener. [Kcal/mol] : 0.15803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-3946.704 E(kin)=5743.452 temperature=403.017 | | Etotal =-9690.157 grad(E)=31.781 E(BOND)=1971.668 E(ANGL)=1788.922 | | E(DIHE)=2304.272 E(IMPR)=349.523 E(VDW )=562.522 E(ELEC)=-16714.925 | | E(HARM)=0.000 E(CDIH)=13.892 E(NCS )=0.000 E(NOE )=33.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4436.855 E(kin)=5736.540 temperature=402.532 | | Etotal =-10173.395 grad(E)=31.008 E(BOND)=1928.189 E(ANGL)=1590.851 | | E(DIHE)=2287.420 E(IMPR)=267.164 E(VDW )=408.029 E(ELEC)=-16708.710 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=42.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4233.297 E(kin)=5760.619 temperature=404.222 | | Etotal =-9993.916 grad(E)=31.262 E(BOND)=1904.621 E(ANGL)=1669.248 | | E(DIHE)=2295.902 E(IMPR)=294.614 E(VDW )=521.019 E(ELEC)=-16726.171 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=36.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.695 E(kin)=33.529 temperature=2.353 | | Etotal =128.456 grad(E)=0.270 E(BOND)=52.671 E(ANGL)=50.483 | | E(DIHE)=9.784 E(IMPR)=22.967 E(VDW )=46.758 E(ELEC)=51.221 | | E(HARM)=0.000 E(CDIH)=2.339 E(NCS )=0.000 E(NOE )=6.909 | | 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 590235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4540.056 E(kin)=5662.081 temperature=397.307 | | Etotal =-10202.137 grad(E)=30.862 E(BOND)=1896.889 E(ANGL)=1583.166 | | E(DIHE)=2302.702 E(IMPR)=273.627 E(VDW )=478.615 E(ELEC)=-16783.856 | | E(HARM)=0.000 E(CDIH)=12.655 E(NCS )=0.000 E(NOE )=34.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4503.900 E(kin)=5711.250 temperature=400.757 | | Etotal =-10215.149 grad(E)=30.878 E(BOND)=1862.330 E(ANGL)=1588.284 | | E(DIHE)=2303.627 E(IMPR)=273.701 E(VDW )=459.453 E(ELEC)=-16748.017 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=33.441 | | 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)=33.240 E(kin)=30.616 temperature=2.148 | | Etotal =39.491 grad(E)=0.165 E(BOND)=49.201 E(ANGL)=26.996 | | E(DIHE)=12.520 E(IMPR)=14.225 E(VDW )=26.996 E(ELEC)=50.863 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=4.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4368.599 E(kin)=5735.934 temperature=402.490 | | Etotal =-10104.533 grad(E)=31.070 E(BOND)=1883.475 E(ANGL)=1628.766 | | E(DIHE)=2299.765 E(IMPR)=284.157 E(VDW )=490.236 E(ELEC)=-16737.094 | | E(HARM)=0.000 E(CDIH)=11.001 E(NCS )=0.000 E(NOE )=35.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.830 E(kin)=40.498 temperature=2.842 | | Etotal =145.830 grad(E)=0.295 E(BOND)=55.178 E(ANGL)=57.249 | | E(DIHE)=11.881 E(IMPR)=21.777 E(VDW )=49.042 E(ELEC)=52.198 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=5.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4607.484 E(kin)=5700.977 temperature=400.037 | | Etotal =-10308.461 grad(E)=30.920 E(BOND)=1864.429 E(ANGL)=1561.696 | | E(DIHE)=2286.220 E(IMPR)=264.088 E(VDW )=601.830 E(ELEC)=-16917.991 | | E(HARM)=0.000 E(CDIH)=9.156 E(NCS )=0.000 E(NOE )=22.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4575.164 E(kin)=5710.361 temperature=400.695 | | Etotal =-10285.524 grad(E)=30.791 E(BOND)=1855.444 E(ANGL)=1596.091 | | E(DIHE)=2299.395 E(IMPR)=259.694 E(VDW )=532.249 E(ELEC)=-16864.550 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=27.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.799 E(kin)=25.650 temperature=1.800 | | Etotal =38.200 grad(E)=0.140 E(BOND)=43.757 E(ANGL)=26.067 | | E(DIHE)=8.702 E(IMPR)=13.557 E(VDW )=31.796 E(ELEC)=55.675 | | E(HARM)=0.000 E(CDIH)=1.642 E(NCS )=0.000 E(NOE )=4.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4437.454 E(kin)=5727.410 temperature=401.891 | | Etotal =-10164.863 grad(E)=30.977 E(BOND)=1874.132 E(ANGL)=1617.874 | | E(DIHE)=2299.642 E(IMPR)=276.003 E(VDW )=504.240 E(ELEC)=-16779.579 | | E(HARM)=0.000 E(CDIH)=10.181 E(NCS )=0.000 E(NOE )=32.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=171.037 E(kin)=38.184 temperature=2.679 | | Etotal =148.133 grad(E)=0.286 E(BOND)=53.316 E(ANGL)=51.465 | | E(DIHE)=10.926 E(IMPR)=22.592 E(VDW )=48.298 E(ELEC)=80.372 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=6.634 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593669 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4664.063 E(kin)=5745.591 temperature=403.167 | | Etotal =-10409.654 grad(E)=30.347 E(BOND)=1799.067 E(ANGL)=1604.644 | | E(DIHE)=2290.777 E(IMPR)=255.335 E(VDW )=610.440 E(ELEC)=-17013.093 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=34.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4666.193 E(kin)=5706.505 temperature=400.424 | | Etotal =-10372.698 grad(E)=30.664 E(BOND)=1852.400 E(ANGL)=1586.185 | | E(DIHE)=2285.049 E(IMPR)=260.692 E(VDW )=583.006 E(ELEC)=-16984.929 | | E(HARM)=0.000 E(CDIH)=10.055 E(NCS )=0.000 E(NOE )=34.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.279 E(kin)=38.053 temperature=2.670 | | Etotal =43.210 grad(E)=0.236 E(BOND)=45.700 E(ANGL)=19.328 | | E(DIHE)=6.378 E(IMPR)=12.489 E(VDW )=23.045 E(ELEC)=46.833 | | E(HARM)=0.000 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=6.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4494.638 E(kin)=5722.184 temperature=401.525 | | Etotal =-10216.822 grad(E)=30.899 E(BOND)=1868.699 E(ANGL)=1609.952 | | E(DIHE)=2295.993 E(IMPR)=272.175 E(VDW )=523.932 E(ELEC)=-16830.917 | | E(HARM)=0.000 E(CDIH)=10.149 E(NCS )=0.000 E(NOE )=33.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.872 E(kin)=39.211 temperature=2.751 | | Etotal =158.188 grad(E)=0.306 E(BOND)=52.370 E(ANGL)=47.626 | | E(DIHE)=11.816 E(IMPR)=21.582 E(VDW )=55.186 E(ELEC)=115.324 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=6.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.02734 0.00743 0.07444 ang. mom. [amu A/ps] :-165931.89608 35696.41889 147566.33869 kin. ener. [Kcal/mol] : 1.81239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-4907.196 E(kin)=5382.259 temperature=377.672 | | Etotal =-10289.455 grad(E)=30.217 E(BOND)=1770.325 E(ANGL)=1651.451 | | E(DIHE)=2290.777 E(IMPR)=357.469 E(VDW )=610.440 E(ELEC)=-17013.093 | | E(HARM)=0.000 E(CDIH)=8.773 E(NCS )=0.000 E(NOE )=34.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5302.462 E(kin)=5318.847 temperature=373.223 | | Etotal =-10621.309 grad(E)=29.929 E(BOND)=1820.260 E(ANGL)=1490.994 | | E(DIHE)=2303.884 E(IMPR)=252.580 E(VDW )=551.944 E(ELEC)=-17074.571 | | E(HARM)=0.000 E(CDIH)=9.917 E(NCS )=0.000 E(NOE )=23.684 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5156.396 E(kin)=5391.795 temperature=378.341 | | Etotal =-10548.191 grad(E)=30.023 E(BOND)=1798.190 E(ANGL)=1536.228 | | E(DIHE)=2293.009 E(IMPR)=274.036 E(VDW )=559.135 E(ELEC)=-17050.536 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=33.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.546 E(kin)=46.148 temperature=3.238 | | Etotal =127.326 grad(E)=0.239 E(BOND)=30.441 E(ANGL)=44.570 | | E(DIHE)=8.237 E(IMPR)=22.058 E(VDW )=33.795 E(ELEC)=37.462 | | E(HARM)=0.000 E(CDIH)=2.442 E(NCS )=0.000 E(NOE )=4.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5496.734 E(kin)=5383.135 temperature=377.734 | | Etotal =-10879.869 grad(E)=29.541 E(BOND)=1820.618 E(ANGL)=1430.327 | | E(DIHE)=2315.809 E(IMPR)=260.360 E(VDW )=605.592 E(ELEC)=-17358.983 | | E(HARM)=0.000 E(CDIH)=5.568 E(NCS )=0.000 E(NOE )=40.841 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5342.168 E(kin)=5370.502 temperature=376.847 | | Etotal =-10712.670 grad(E)=29.765 E(BOND)=1776.851 E(ANGL)=1502.312 | | E(DIHE)=2309.965 E(IMPR)=262.801 E(VDW )=555.181 E(ELEC)=-17160.271 | | E(HARM)=0.000 E(CDIH)=8.978 E(NCS )=0.000 E(NOE )=31.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.642 E(kin)=44.708 temperature=3.137 | | Etotal =106.241 grad(E)=0.257 E(BOND)=31.009 E(ANGL)=24.186 | | E(DIHE)=10.683 E(IMPR)=13.912 E(VDW )=19.179 E(ELEC)=94.875 | | E(HARM)=0.000 E(CDIH)=2.992 E(NCS )=0.000 E(NOE )=5.658 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5249.282 E(kin)=5381.148 temperature=377.594 | | Etotal =-10630.431 grad(E)=29.894 E(BOND)=1787.521 E(ANGL)=1519.270 | | E(DIHE)=2301.487 E(IMPR)=268.419 E(VDW )=557.158 E(ELEC)=-17105.404 | | E(HARM)=0.000 E(CDIH)=8.741 E(NCS )=0.000 E(NOE )=32.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.729 E(kin)=46.665 temperature=3.274 | | Etotal =143.223 grad(E)=0.280 E(BOND)=32.526 E(ANGL)=39.665 | | E(DIHE)=12.762 E(IMPR)=19.277 E(VDW )=27.548 E(ELEC)=90.624 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=5.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5495.813 E(kin)=5281.226 temperature=370.583 | | Etotal =-10777.039 grad(E)=29.614 E(BOND)=1822.289 E(ANGL)=1479.121 | | E(DIHE)=2285.016 E(IMPR)=239.608 E(VDW )=659.957 E(ELEC)=-17316.429 | | E(HARM)=0.000 E(CDIH)=13.042 E(NCS )=0.000 E(NOE )=40.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5495.318 E(kin)=5340.317 temperature=374.729 | | Etotal =-10835.635 grad(E)=29.607 E(BOND)=1771.503 E(ANGL)=1478.214 | | E(DIHE)=2290.190 E(IMPR)=274.067 E(VDW )=692.107 E(ELEC)=-17379.738 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=29.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.634 E(kin)=36.643 temperature=2.571 | | Etotal =38.468 grad(E)=0.268 E(BOND)=32.063 E(ANGL)=21.401 | | E(DIHE)=11.027 E(IMPR)=10.573 E(VDW )=38.646 E(ELEC)=41.522 | | E(HARM)=0.000 E(CDIH)=2.626 E(NCS )=0.000 E(NOE )=4.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5331.294 E(kin)=5367.538 temperature=376.639 | | Etotal =-10698.832 grad(E)=29.798 E(BOND)=1782.181 E(ANGL)=1505.585 | | E(DIHE)=2297.722 E(IMPR)=270.302 E(VDW )=602.141 E(ELEC)=-17196.848 | | E(HARM)=0.000 E(CDIH)=8.534 E(NCS )=0.000 E(NOE )=31.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.199 E(kin)=47.642 temperature=3.343 | | Etotal =153.382 grad(E)=0.307 E(BOND)=33.241 E(ANGL)=39.700 | | E(DIHE)=13.322 E(IMPR)=17.091 E(VDW )=71.068 E(ELEC)=150.911 | | E(HARM)=0.000 E(CDIH)=2.719 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 | ------------------------------------------------------------------------------- NBONDS: found 598863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5596.033 E(kin)=5349.457 temperature=375.370 | | Etotal =-10945.490 grad(E)=29.202 E(BOND)=1727.697 E(ANGL)=1506.247 | | E(DIHE)=2284.617 E(IMPR)=290.961 E(VDW )=535.078 E(ELEC)=-17328.342 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=24.400 | | 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)=-5527.642 E(kin)=5358.367 temperature=375.996 | | Etotal =-10886.009 grad(E)=29.521 E(BOND)=1757.560 E(ANGL)=1501.967 | | E(DIHE)=2284.034 E(IMPR)=255.105 E(VDW )=570.942 E(ELEC)=-17299.039 | | E(HARM)=0.000 E(CDIH)=9.050 E(NCS )=0.000 E(NOE )=34.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.353 E(kin)=37.210 temperature=2.611 | | Etotal =63.544 grad(E)=0.202 E(BOND)=31.398 E(ANGL)=28.397 | | E(DIHE)=6.815 E(IMPR)=17.042 E(VDW )=37.261 E(ELEC)=28.576 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=6.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5380.381 E(kin)=5365.245 temperature=376.478 | | Etotal =-10745.626 grad(E)=29.729 E(BOND)=1776.026 E(ANGL)=1504.680 | | E(DIHE)=2294.300 E(IMPR)=266.503 E(VDW )=594.341 E(ELEC)=-17222.396 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=32.257 | | 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 200 steps ----------------------- | E(kin)+E(total)=170.681 E(kin)=45.434 temperature=3.188 | | Etotal =158.818 grad(E)=0.309 E(BOND)=34.480 E(ANGL)=37.231 | | E(DIHE)=13.410 E(IMPR)=18.302 E(VDW )=65.709 E(ELEC)=138.718 | | E(HARM)=0.000 E(CDIH)=2.705 E(NCS )=0.000 E(NOE )=5.578 | | 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] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.03345 0.01183 -0.03814 ang. mom. [amu A/ps] : 57957.14154 280586.52147-162283.81615 kin. ener. [Kcal/mol] : 0.77524 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-5686.066 E(kin)=5121.334 temperature=359.363 | | Etotal =-10807.400 grad(E)=29.156 E(BOND)=1702.805 E(ANGL)=1552.845 | | E(DIHE)=2284.617 E(IMPR)=407.345 E(VDW )=535.078 E(ELEC)=-17328.342 | | E(HARM)=0.000 E(CDIH)=13.850 E(NCS )=0.000 E(NOE )=24.400 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6103.781 E(kin)=4978.451 temperature=349.337 | | Etotal =-11082.232 grad(E)=29.394 E(BOND)=1762.489 E(ANGL)=1416.519 | | E(DIHE)=2291.483 E(IMPR)=242.175 E(VDW )=706.107 E(ELEC)=-17542.772 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=31.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5945.754 E(kin)=5037.998 temperature=353.515 | | Etotal =-10983.752 grad(E)=29.374 E(BOND)=1731.549 E(ANGL)=1490.740 | | E(DIHE)=2293.272 E(IMPR)=282.541 E(VDW )=613.088 E(ELEC)=-17434.931 | | E(HARM)=0.000 E(CDIH)=11.107 E(NCS )=0.000 E(NOE )=28.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=129.922 E(kin)=46.367 temperature=3.254 | | Etotal =116.603 grad(E)=0.320 E(BOND)=32.352 E(ANGL)=35.582 | | E(DIHE)=7.096 E(IMPR)=47.366 E(VDW )=49.042 E(ELEC)=74.297 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=4.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602668 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6219.973 E(kin)=5009.923 temperature=351.545 | | Etotal =-11229.897 grad(E)=28.997 E(BOND)=1705.563 E(ANGL)=1435.272 | | E(DIHE)=2301.925 E(IMPR)=247.534 E(VDW )=617.995 E(ELEC)=-17574.504 | | E(HARM)=0.000 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=29.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6218.226 E(kin)=5002.072 temperature=350.995 | | Etotal =-11220.298 grad(E)=29.007 E(BOND)=1709.545 E(ANGL)=1432.731 | | E(DIHE)=2284.056 E(IMPR)=256.541 E(VDW )=703.040 E(ELEC)=-17647.543 | | E(HARM)=0.000 E(CDIH)=9.926 E(NCS )=0.000 E(NOE )=31.405 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.277 E(kin)=35.716 temperature=2.506 | | Etotal =42.741 grad(E)=0.162 E(BOND)=32.482 E(ANGL)=23.020 | | E(DIHE)=11.108 E(IMPR)=12.024 E(VDW )=47.395 E(ELEC)=66.601 | | E(HARM)=0.000 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6081.990 E(kin)=5020.035 temperature=352.255 | | Etotal =-11102.025 grad(E)=29.191 E(BOND)=1720.547 E(ANGL)=1461.736 | | E(DIHE)=2288.664 E(IMPR)=269.541 E(VDW )=658.064 E(ELEC)=-17541.237 | | E(HARM)=0.000 E(CDIH)=10.517 E(NCS )=0.000 E(NOE )=30.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.971 E(kin)=45.116 temperature=3.166 | | Etotal =147.310 grad(E)=0.313 E(BOND)=34.233 E(ANGL)=41.705 | | E(DIHE)=10.397 E(IMPR)=36.920 E(VDW )=65.943 E(ELEC)=127.589 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=4.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606335 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6339.736 E(kin)=4988.198 temperature=350.021 | | Etotal =-11327.934 grad(E)=29.101 E(BOND)=1680.946 E(ANGL)=1455.834 | | E(DIHE)=2317.004 E(IMPR)=243.028 E(VDW )=700.190 E(ELEC)=-17760.093 | | E(HARM)=0.000 E(CDIH)=6.193 E(NCS )=0.000 E(NOE )=28.962 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6284.147 E(kin)=5002.866 temperature=351.050 | | Etotal =-11287.013 grad(E)=28.938 E(BOND)=1702.548 E(ANGL)=1410.763 | | E(DIHE)=2309.267 E(IMPR)=246.506 E(VDW )=664.187 E(ELEC)=-17656.867 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=28.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.241 E(kin)=30.323 temperature=2.128 | | Etotal =53.009 grad(E)=0.259 E(BOND)=35.621 E(ANGL)=25.402 | | E(DIHE)=5.824 E(IMPR)=8.663 E(VDW )=20.022 E(ELEC)=55.359 | | E(HARM)=0.000 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=3.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6149.376 E(kin)=5014.312 temperature=351.853 | | Etotal =-11163.688 grad(E)=29.106 E(BOND)=1714.548 E(ANGL)=1444.745 | | E(DIHE)=2295.531 E(IMPR)=261.863 E(VDW )=660.105 E(ELEC)=-17579.781 | | E(HARM)=0.000 E(CDIH)=9.573 E(NCS )=0.000 E(NOE )=29.729 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=169.037 E(kin)=41.581 temperature=2.918 | | Etotal =151.684 grad(E)=0.319 E(BOND)=35.724 E(ANGL)=44.181 | | E(DIHE)=13.331 E(IMPR)=32.429 E(VDW )=55.145 E(ELEC)=121.841 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=4.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6351.875 E(kin)=5014.445 temperature=351.863 | | Etotal =-11366.321 grad(E)=29.032 E(BOND)=1671.252 E(ANGL)=1429.565 | | E(DIHE)=2283.153 E(IMPR)=253.723 E(VDW )=731.849 E(ELEC)=-17765.261 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=23.331 | | 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)=-6355.515 E(kin)=4990.531 temperature=350.185 | | Etotal =-11346.046 grad(E)=28.851 E(BOND)=1694.539 E(ANGL)=1406.034 | | E(DIHE)=2305.305 E(IMPR)=243.797 E(VDW )=698.745 E(ELEC)=-17730.837 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=28.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.917 E(kin)=32.438 temperature=2.276 | | Etotal =32.505 grad(E)=0.205 E(BOND)=29.744 E(ANGL)=31.414 | | E(DIHE)=10.964 E(IMPR)=8.204 E(VDW )=14.327 E(ELEC)=36.790 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=3.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6200.910 E(kin)=5008.367 temperature=351.436 | | Etotal =-11209.277 grad(E)=29.043 E(BOND)=1709.545 E(ANGL)=1435.067 | | E(DIHE)=2297.975 E(IMPR)=257.346 E(VDW )=669.765 E(ELEC)=-17617.545 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=29.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=171.579 E(kin)=40.815 temperature=2.864 | | Etotal =154.128 grad(E)=0.315 E(BOND)=35.404 E(ANGL)=44.628 | | E(DIHE)=13.463 E(IMPR)=29.440 E(VDW )=51.108 E(ELEC)=125.502 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=3.973 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00030 -0.03267 -0.01803 ang. mom. [amu A/ps] : 148880.35138 42104.19647-121991.30067 kin. ener. [Kcal/mol] : 0.39784 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-6603.312 E(kin)=4642.086 temperature=325.734 | | Etotal =-11245.398 grad(E)=29.036 E(BOND)=1646.643 E(ANGL)=1473.608 | | E(DIHE)=2283.153 E(IMPR)=355.213 E(VDW )=731.849 E(ELEC)=-17765.261 | | E(HARM)=0.000 E(CDIH)=6.068 E(NCS )=0.000 E(NOE )=23.331 | | 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 609914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7071.251 E(kin)=4682.004 temperature=328.535 | | Etotal =-11753.254 grad(E)=28.151 E(BOND)=1608.164 E(ANGL)=1311.873 | | E(DIHE)=2315.750 E(IMPR)=245.205 E(VDW )=697.576 E(ELEC)=-17972.656 | | E(HARM)=0.000 E(CDIH)=10.440 E(NCS )=0.000 E(NOE )=30.393 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6882.457 E(kin)=4689.668 temperature=329.073 | | Etotal =-11572.125 grad(E)=28.566 E(BOND)=1654.736 E(ANGL)=1374.053 | | E(DIHE)=2291.500 E(IMPR)=256.377 E(VDW )=665.667 E(ELEC)=-17852.926 | | E(HARM)=0.000 E(CDIH)=7.763 E(NCS )=0.000 E(NOE )=30.705 | | 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)=153.842 E(kin)=42.099 temperature=2.954 | | Etotal =139.422 grad(E)=0.365 E(BOND)=33.561 E(ANGL)=38.406 | | E(DIHE)=11.470 E(IMPR)=23.888 E(VDW )=38.892 E(ELEC)=74.977 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.204 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7191.949 E(kin)=4702.600 temperature=329.981 | | Etotal =-11894.550 grad(E)=27.574 E(BOND)=1598.096 E(ANGL)=1286.946 | | E(DIHE)=2296.692 E(IMPR)=259.797 E(VDW )=807.364 E(ELEC)=-18185.739 | | E(HARM)=0.000 E(CDIH)=11.115 E(NCS )=0.000 E(NOE )=31.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7117.673 E(kin)=4646.356 temperature=326.034 | | Etotal =-11764.028 grad(E)=28.209 E(BOND)=1625.696 E(ANGL)=1322.827 | | E(DIHE)=2320.556 E(IMPR)=251.559 E(VDW )=719.563 E(ELEC)=-18040.420 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=27.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.852 E(kin)=29.577 temperature=2.075 | | Etotal =48.197 grad(E)=0.308 E(BOND)=20.987 E(ANGL)=25.577 | | E(DIHE)=10.084 E(IMPR)=9.513 E(VDW )=42.379 E(ELEC)=72.809 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=3.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7000.065 E(kin)=4668.012 temperature=327.554 | | Etotal =-11668.077 grad(E)=28.387 E(BOND)=1640.216 E(ANGL)=1348.440 | | E(DIHE)=2306.028 E(IMPR)=253.968 E(VDW )=692.615 E(ELEC)=-17946.673 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=29.035 | | 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 100 steps ----------------------- | E(kin)+E(total)=161.589 E(kin)=42.338 temperature=2.971 | | Etotal =141.730 grad(E)=0.382 E(BOND)=31.531 E(ANGL)=41.481 | | E(DIHE)=18.102 E(IMPR)=18.341 E(VDW )=48.790 E(ELEC)=119.373 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=3.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7263.788 E(kin)=4651.511 temperature=326.396 | | Etotal =-11915.299 grad(E)=27.705 E(BOND)=1611.008 E(ANGL)=1292.576 | | E(DIHE)=2285.377 E(IMPR)=261.602 E(VDW )=888.745 E(ELEC)=-18292.408 | | E(HARM)=0.000 E(CDIH)=7.608 E(NCS )=0.000 E(NOE )=30.193 | | 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)=-7221.101 E(kin)=4639.263 temperature=325.536 | | Etotal =-11860.364 grad(E)=28.068 E(BOND)=1620.410 E(ANGL)=1332.945 | | E(DIHE)=2291.150 E(IMPR)=252.444 E(VDW )=859.311 E(ELEC)=-18256.403 | | E(HARM)=0.000 E(CDIH)=8.740 E(NCS )=0.000 E(NOE )=31.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.424 E(kin)=27.546 temperature=1.933 | | Etotal =37.042 grad(E)=0.252 E(BOND)=29.767 E(ANGL)=23.411 | | E(DIHE)=8.673 E(IMPR)=9.970 E(VDW )=28.153 E(ELEC)=42.878 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=4.030 | | E(COUP)=0.000 E(CARB)=0.000 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)=-7073.743 E(kin)=4658.429 temperature=326.881 | | Etotal =-11732.172 grad(E)=28.281 E(BOND)=1633.614 E(ANGL)=1343.275 | | E(DIHE)=2301.069 E(IMPR)=253.460 E(VDW )=748.180 E(ELEC)=-18049.916 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=29.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.663 E(kin)=40.393 temperature=2.834 | | Etotal =148.545 grad(E)=0.376 E(BOND)=32.332 E(ANGL)=37.191 | | E(DIHE)=17.109 E(IMPR)=16.059 E(VDW )=89.589 E(ELEC)=177.288 | | E(HARM)=0.000 E(CDIH)=3.017 E(NCS )=0.000 E(NOE )=3.840 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7375.194 E(kin)=4698.107 temperature=329.665 | | Etotal =-12073.301 grad(E)=27.525 E(BOND)=1591.303 E(ANGL)=1360.987 | | E(DIHE)=2286.402 E(IMPR)=240.352 E(VDW )=798.520 E(ELEC)=-18390.912 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=31.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7344.978 E(kin)=4647.030 temperature=326.081 | | Etotal =-11992.008 grad(E)=27.877 E(BOND)=1609.128 E(ANGL)=1334.366 | | E(DIHE)=2278.548 E(IMPR)=252.339 E(VDW )=806.255 E(ELEC)=-18316.554 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=35.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.172 E(kin)=33.683 temperature=2.364 | | Etotal =45.293 grad(E)=0.224 E(BOND)=25.828 E(ANGL)=25.717 | | E(DIHE)=5.687 E(IMPR)=12.082 E(VDW )=37.320 E(ELEC)=37.566 | | E(HARM)=0.000 E(CDIH)=2.225 E(NCS )=0.000 E(NOE )=4.000 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7141.552 E(kin)=4655.579 temperature=326.681 | | Etotal =-11797.131 grad(E)=28.180 E(BOND)=1627.492 E(ANGL)=1341.048 | | E(DIHE)=2295.439 E(IMPR)=253.180 E(VDW )=762.699 E(ELEC)=-18116.576 | | E(HARM)=0.000 E(CDIH)=8.546 E(NCS )=0.000 E(NOE )=31.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.668 E(kin)=39.137 temperature=2.746 | | Etotal =172.398 grad(E)=0.386 E(BOND)=32.607 E(ANGL)=34.894 | | E(DIHE)=17.964 E(IMPR)=15.171 E(VDW )=83.667 E(ELEC)=193.020 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=4.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.02715 0.00197 0.01315 ang. mom. [amu A/ps] :-161543.84366-124308.46709 -21857.60770 kin. ener. [Kcal/mol] : 0.26107 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-7620.726 E(kin)=4338.699 temperature=304.446 | | Etotal =-11959.425 grad(E)=27.616 E(BOND)=1568.652 E(ANGL)=1403.750 | | E(DIHE)=2286.402 E(IMPR)=334.117 E(VDW )=798.520 E(ELEC)=-18390.912 | | E(HARM)=0.000 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=31.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8018.756 E(kin)=4262.910 temperature=299.128 | | Etotal =-12281.666 grad(E)=27.070 E(BOND)=1612.583 E(ANGL)=1225.926 | | E(DIHE)=2302.173 E(IMPR)=233.083 E(VDW )=894.569 E(ELEC)=-18586.148 | | E(HARM)=0.000 E(CDIH)=9.508 E(NCS )=0.000 E(NOE )=26.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7887.695 E(kin)=4322.584 temperature=303.315 | | Etotal =-12210.280 grad(E)=27.103 E(BOND)=1582.763 E(ANGL)=1261.894 | | E(DIHE)=2301.037 E(IMPR)=247.830 E(VDW )=805.212 E(ELEC)=-18447.583 | | E(HARM)=0.000 E(CDIH)=9.461 E(NCS )=0.000 E(NOE )=29.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.391 E(kin)=42.046 temperature=2.950 | | Etotal =105.755 grad(E)=0.384 E(BOND)=29.030 E(ANGL)=47.392 | | E(DIHE)=10.977 E(IMPR)=22.098 E(VDW )=33.275 E(ELEC)=56.697 | | E(HARM)=0.000 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=3.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615388 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8131.990 E(kin)=4365.336 temperature=306.315 | | Etotal =-12497.326 grad(E)=26.078 E(BOND)=1533.827 E(ANGL)=1183.300 | | E(DIHE)=2297.896 E(IMPR)=222.553 E(VDW )=865.085 E(ELEC)=-18650.343 | | E(HARM)=0.000 E(CDIH)=11.812 E(NCS )=0.000 E(NOE )=38.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8077.826 E(kin)=4290.433 temperature=301.059 | | Etotal =-12368.259 grad(E)=26.848 E(BOND)=1557.060 E(ANGL)=1222.559 | | E(DIHE)=2296.859 E(IMPR)=235.004 E(VDW )=896.484 E(ELEC)=-18617.764 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=31.764 | | 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)=39.145 E(kin)=38.574 temperature=2.707 | | Etotal =54.527 grad(E)=0.409 E(BOND)=31.355 E(ANGL)=30.371 | | E(DIHE)=7.004 E(IMPR)=10.547 E(VDW )=21.588 E(ELEC)=38.860 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=3.590 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7982.761 E(kin)=4306.509 temperature=302.187 | | Etotal =-12289.269 grad(E)=26.975 E(BOND)=1569.911 E(ANGL)=1242.227 | | E(DIHE)=2298.948 E(IMPR)=241.417 E(VDW )=850.848 E(ELEC)=-18532.674 | | E(HARM)=0.000 E(CDIH)=9.618 E(NCS )=0.000 E(NOE )=30.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.858 E(kin)=43.432 temperature=3.048 | | Etotal =115.404 grad(E)=0.417 E(BOND)=32.835 E(ANGL)=44.396 | | E(DIHE)=9.441 E(IMPR)=18.464 E(VDW )=53.566 E(ELEC)=97.993 | | E(HARM)=0.000 E(CDIH)=2.372 E(NCS )=0.000 E(NOE )=3.836 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 615954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8157.167 E(kin)=4273.143 temperature=299.846 | | Etotal =-12430.311 grad(E)=26.533 E(BOND)=1568.584 E(ANGL)=1217.956 | | E(DIHE)=2303.296 E(IMPR)=222.984 E(VDW )=889.587 E(ELEC)=-18669.286 | | E(HARM)=0.000 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=32.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8160.136 E(kin)=4276.864 temperature=300.107 | | Etotal =-12437.000 grad(E)=26.744 E(BOND)=1551.865 E(ANGL)=1226.053 | | E(DIHE)=2311.312 E(IMPR)=216.843 E(VDW )=857.600 E(ELEC)=-18643.687 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=36.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.252 E(kin)=32.491 temperature=2.280 | | Etotal =34.264 grad(E)=0.326 E(BOND)=27.618 E(ANGL)=22.260 | | E(DIHE)=8.736 E(IMPR)=8.548 E(VDW )=35.151 E(ELEC)=48.585 | | E(HARM)=0.000 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=4.549 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8041.886 E(kin)=4296.627 temperature=301.494 | | Etotal =-12338.513 grad(E)=26.898 E(BOND)=1563.896 E(ANGL)=1236.835 | | E(DIHE)=2303.070 E(IMPR)=233.226 E(VDW )=853.099 E(ELEC)=-18569.678 | | E(HARM)=0.000 E(CDIH)=8.641 E(NCS )=0.000 E(NOE )=32.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.857 E(kin)=42.482 temperature=2.981 | | Etotal =118.827 grad(E)=0.404 E(BOND)=32.332 E(ANGL)=39.209 | | E(DIHE)=10.901 E(IMPR)=19.642 E(VDW )=48.320 E(ELEC)=99.636 | | E(HARM)=0.000 E(CDIH)=2.708 E(NCS )=0.000 E(NOE )=4.942 | | 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 618316 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8188.740 E(kin)=4287.182 temperature=300.831 | | Etotal =-12475.922 grad(E)=26.473 E(BOND)=1577.898 E(ANGL)=1242.975 | | E(DIHE)=2314.806 E(IMPR)=215.334 E(VDW )=885.614 E(ELEC)=-18744.880 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8161.313 E(kin)=4279.686 temperature=300.305 | | Etotal =-12440.999 grad(E)=26.766 E(BOND)=1558.023 E(ANGL)=1235.371 | | E(DIHE)=2311.844 E(IMPR)=219.937 E(VDW )=883.613 E(ELEC)=-18686.829 | | E(HARM)=0.000 E(CDIH)=7.359 E(NCS )=0.000 E(NOE )=29.684 | | 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)=14.925 E(kin)=31.108 temperature=2.183 | | Etotal =34.260 grad(E)=0.276 E(BOND)=27.474 E(ANGL)=24.320 | | E(DIHE)=5.042 E(IMPR)=9.380 E(VDW )=16.778 E(ELEC)=49.512 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=5.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8071.743 E(kin)=4292.392 temperature=301.196 | | Etotal =-12364.134 grad(E)=26.865 E(BOND)=1562.427 E(ANGL)=1236.469 | | E(DIHE)=2305.263 E(IMPR)=229.903 E(VDW )=860.727 E(ELEC)=-18598.966 | | E(HARM)=0.000 E(CDIH)=8.321 E(NCS )=0.000 E(NOE )=31.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.320 E(kin)=40.612 temperature=2.850 | | Etotal =113.370 grad(E)=0.380 E(BOND)=31.292 E(ANGL)=36.073 | | E(DIHE)=10.484 E(IMPR)=18.560 E(VDW )=44.678 E(ELEC)=103.110 | | E(HARM)=0.000 E(CDIH)=2.715 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00189 0.03053 0.02408 ang. mom. [amu A/ps] : 57647.54066 64822.49259 172754.83739 kin. ener. [Kcal/mol] : 0.43296 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-8493.537 E(kin)=3897.998 temperature=273.522 | | Etotal =-12391.536 grad(E)=26.605 E(BOND)=1553.284 E(ANGL)=1285.366 | | E(DIHE)=2314.806 E(IMPR)=281.944 E(VDW )=885.614 E(ELEC)=-18744.880 | | E(HARM)=0.000 E(CDIH)=9.941 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8878.232 E(kin)=3954.423 temperature=277.481 | | Etotal =-12832.655 grad(E)=25.632 E(BOND)=1500.553 E(ANGL)=1137.423 | | E(DIHE)=2298.403 E(IMPR)=207.760 E(VDW )=858.874 E(ELEC)=-18878.446 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=37.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8727.689 E(kin)=3967.298 temperature=278.385 | | Etotal =-12694.987 grad(E)=25.930 E(BOND)=1488.565 E(ANGL)=1179.268 | | E(DIHE)=2310.139 E(IMPR)=223.080 E(VDW )=835.254 E(ELEC)=-18771.544 | | E(HARM)=0.000 E(CDIH)=7.360 E(NCS )=0.000 E(NOE )=32.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.794 E(kin)=34.105 temperature=2.393 | | Etotal =118.963 grad(E)=0.287 E(BOND)=30.921 E(ANGL)=44.431 | | E(DIHE)=12.576 E(IMPR)=14.518 E(VDW )=46.453 E(ELEC)=88.190 | | E(HARM)=0.000 E(CDIH)=2.252 E(NCS )=0.000 E(NOE )=3.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8996.350 E(kin)=3915.463 temperature=274.747 | | Etotal =-12911.813 grad(E)=25.450 E(BOND)=1496.612 E(ANGL)=1155.555 | | E(DIHE)=2302.660 E(IMPR)=215.664 E(VDW )=909.092 E(ELEC)=-19040.499 | | E(HARM)=0.000 E(CDIH)=9.716 E(NCS )=0.000 E(NOE )=39.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8956.217 E(kin)=3932.301 temperature=275.929 | | Etotal =-12888.518 grad(E)=25.549 E(BOND)=1468.258 E(ANGL)=1147.106 | | E(DIHE)=2301.170 E(IMPR)=216.640 E(VDW )=849.328 E(ELEC)=-18910.729 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=34.048 | | 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)=27.837 E(kin)=26.666 temperature=1.871 | | Etotal =28.741 grad(E)=0.131 E(BOND)=36.127 E(ANGL)=24.036 | | E(DIHE)=7.579 E(IMPR)=9.047 E(VDW )=44.592 E(ELEC)=71.729 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=2.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8841.953 E(kin)=3949.800 temperature=277.157 | | Etotal =-12791.753 grad(E)=25.739 E(BOND)=1478.412 E(ANGL)=1163.187 | | E(DIHE)=2305.655 E(IMPR)=219.860 E(VDW )=842.291 E(ELEC)=-18841.137 | | E(HARM)=0.000 E(CDIH)=6.510 E(NCS )=0.000 E(NOE )=33.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.201 E(kin)=35.261 temperature=2.474 | | Etotal =129.818 grad(E)=0.293 E(BOND)=35.125 E(ANGL)=39.173 | | E(DIHE)=11.310 E(IMPR)=12.517 E(VDW )=46.073 E(ELEC)=106.322 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=3.403 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9075.069 E(kin)=3912.617 temperature=274.548 | | Etotal =-12987.686 grad(E)=25.174 E(BOND)=1458.815 E(ANGL)=1136.215 | | E(DIHE)=2296.954 E(IMPR)=201.269 E(VDW )=913.590 E(ELEC)=-19024.409 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=26.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9050.540 E(kin)=3928.108 temperature=275.635 | | Etotal =-12978.648 grad(E)=25.448 E(BOND)=1458.271 E(ANGL)=1124.754 | | E(DIHE)=2292.111 E(IMPR)=214.961 E(VDW )=908.718 E(ELEC)=-19014.559 | | E(HARM)=0.000 E(CDIH)=8.090 E(NCS )=0.000 E(NOE )=29.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.486 E(kin)=24.083 temperature=1.690 | | Etotal =33.231 grad(E)=0.199 E(BOND)=31.087 E(ANGL)=18.751 | | E(DIHE)=5.914 E(IMPR)=10.575 E(VDW )=7.048 E(ELEC)=25.660 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=3.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8911.482 E(kin)=3942.569 temperature=276.649 | | Etotal =-12854.051 grad(E)=25.642 E(BOND)=1471.698 E(ANGL)=1150.376 | | E(DIHE)=2301.140 E(IMPR)=218.227 E(VDW )=864.433 E(ELEC)=-18898.944 | | E(HARM)=0.000 E(CDIH)=7.037 E(NCS )=0.000 E(NOE )=31.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.606 E(kin)=33.567 temperature=2.355 | | Etotal =139.160 grad(E)=0.299 E(BOND)=35.139 E(ANGL)=38.321 | | E(DIHE)=11.734 E(IMPR)=12.127 E(VDW )=49.115 E(ELEC)=120.163 | | E(HARM)=0.000 E(CDIH)=2.456 E(NCS )=0.000 E(NOE )=4.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9107.856 E(kin)=3942.380 temperature=276.636 | | Etotal =-13050.236 grad(E)=25.320 E(BOND)=1419.352 E(ANGL)=1156.960 | | E(DIHE)=2287.083 E(IMPR)=214.023 E(VDW )=1071.933 E(ELEC)=-19240.862 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=32.580 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9074.971 E(kin)=3924.350 temperature=275.371 | | Etotal =-12999.321 grad(E)=25.385 E(BOND)=1458.990 E(ANGL)=1130.565 | | E(DIHE)=2296.462 E(IMPR)=212.673 E(VDW )=962.142 E(ELEC)=-19097.453 | | E(HARM)=0.000 E(CDIH)=6.021 E(NCS )=0.000 E(NOE )=31.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.921 E(kin)=31.752 temperature=2.228 | | Etotal =45.001 grad(E)=0.205 E(BOND)=25.688 E(ANGL)=17.232 | | E(DIHE)=8.325 E(IMPR)=13.348 E(VDW )=49.689 E(ELEC)=91.124 | | E(HARM)=0.000 E(CDIH)=1.339 E(NCS )=0.000 E(NOE )=2.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8952.354 E(kin)=3938.014 temperature=276.330 | | Etotal =-12890.369 grad(E)=25.578 E(BOND)=1468.521 E(ANGL)=1145.423 | | E(DIHE)=2299.971 E(IMPR)=216.838 E(VDW )=888.860 E(ELEC)=-18948.571 | | E(HARM)=0.000 E(CDIH)=6.783 E(NCS )=0.000 E(NOE )=31.806 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.636 E(kin)=34.049 temperature=2.389 | | Etotal =137.794 grad(E)=0.300 E(BOND)=33.486 E(ANGL)=35.344 | | E(DIHE)=11.167 E(IMPR)=12.674 E(VDW )=64.935 E(ELEC)=142.456 | | E(HARM)=0.000 E(CDIH)=2.273 E(NCS )=0.000 E(NOE )=3.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.04960 -0.01329 -0.01951 ang. mom. [amu A/ps] : -84489.38438 -90875.48427 44341.66008 kin. ener. [Kcal/mol] : 0.86197 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-9410.752 E(kin)=3558.276 temperature=249.684 | | Etotal =-12969.028 grad(E)=25.627 E(BOND)=1399.900 E(ANGL)=1194.279 | | E(DIHE)=2287.083 E(IMPR)=277.364 E(VDW )=1071.933 E(ELEC)=-19240.862 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=32.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9779.082 E(kin)=3611.717 temperature=253.434 | | Etotal =-13390.799 grad(E)=24.142 E(BOND)=1368.888 E(ANGL)=1041.271 | | E(DIHE)=2302.319 E(IMPR)=201.046 E(VDW )=959.874 E(ELEC)=-19293.606 | | E(HARM)=0.000 E(CDIH)=5.006 E(NCS )=0.000 E(NOE )=24.403 | | 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)=-9641.898 E(kin)=3608.361 temperature=253.198 | | Etotal =-13250.260 grad(E)=24.740 E(BOND)=1406.730 E(ANGL)=1067.005 | | E(DIHE)=2315.174 E(IMPR)=214.107 E(VDW )=983.063 E(ELEC)=-19271.535 | | E(HARM)=0.000 E(CDIH)=6.906 E(NCS )=0.000 E(NOE )=28.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.780 E(kin)=34.403 temperature=2.414 | | Etotal =94.592 grad(E)=0.345 E(BOND)=26.723 E(ANGL)=29.499 | | E(DIHE)=13.228 E(IMPR)=15.868 E(VDW )=40.161 E(ELEC)=23.520 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=2.526 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9904.803 E(kin)=3592.472 temperature=252.083 | | Etotal =-13497.275 grad(E)=24.076 E(BOND)=1370.178 E(ANGL)=1038.942 | | E(DIHE)=2297.785 E(IMPR)=211.599 E(VDW )=1000.296 E(ELEC)=-19457.961 | | E(HARM)=0.000 E(CDIH)=11.176 E(NCS )=0.000 E(NOE )=30.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9842.941 E(kin)=3577.772 temperature=251.052 | | Etotal =-13420.713 grad(E)=24.415 E(BOND)=1384.987 E(ANGL)=1047.055 | | E(DIHE)=2299.087 E(IMPR)=208.872 E(VDW )=1008.583 E(ELEC)=-19405.133 | | E(HARM)=0.000 E(CDIH)=7.873 E(NCS )=0.000 E(NOE )=27.963 | | 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)=37.070 E(kin)=21.501 temperature=1.509 | | Etotal =43.981 grad(E)=0.306 E(BOND)=26.189 E(ANGL)=19.126 | | E(DIHE)=4.236 E(IMPR)=8.572 E(VDW )=30.078 E(ELEC)=53.250 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=1.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9742.419 E(kin)=3593.067 temperature=252.125 | | Etotal =-13335.486 grad(E)=24.578 E(BOND)=1395.858 E(ANGL)=1057.030 | | E(DIHE)=2307.131 E(IMPR)=211.490 E(VDW )=995.823 E(ELEC)=-19338.334 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=28.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.106 E(kin)=32.510 temperature=2.281 | | Etotal =112.714 grad(E)=0.364 E(BOND)=28.604 E(ANGL)=26.786 | | E(DIHE)=12.695 E(IMPR)=13.019 E(VDW )=37.704 E(ELEC)=78.464 | | E(HARM)=0.000 E(CDIH)=1.769 E(NCS )=0.000 E(NOE )=2.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9929.618 E(kin)=3568.644 temperature=250.411 | | Etotal =-13498.261 grad(E)=24.133 E(BOND)=1400.825 E(ANGL)=1018.865 | | E(DIHE)=2287.955 E(IMPR)=220.405 E(VDW )=1011.493 E(ELEC)=-19481.762 | | E(HARM)=0.000 E(CDIH)=8.072 E(NCS )=0.000 E(NOE )=35.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9919.406 E(kin)=3565.244 temperature=250.173 | | Etotal =-13484.650 grad(E)=24.311 E(BOND)=1380.073 E(ANGL)=1044.393 | | E(DIHE)=2293.729 E(IMPR)=203.698 E(VDW )=999.561 E(ELEC)=-19442.942 | | E(HARM)=0.000 E(CDIH)=5.947 E(NCS )=0.000 E(NOE )=30.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.336 E(kin)=26.665 temperature=1.871 | | Etotal =27.574 grad(E)=0.213 E(BOND)=22.702 E(ANGL)=19.618 | | E(DIHE)=7.811 E(IMPR)=8.095 E(VDW )=11.970 E(ELEC)=33.188 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=3.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9801.415 E(kin)=3583.792 temperature=251.474 | | Etotal =-13385.207 grad(E)=24.489 E(BOND)=1390.597 E(ANGL)=1052.818 | | E(DIHE)=2302.664 E(IMPR)=208.892 E(VDW )=997.069 E(ELEC)=-19373.203 | | E(HARM)=0.000 E(CDIH)=6.909 E(NCS )=0.000 E(NOE )=29.048 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.297 E(kin)=33.371 temperature=2.342 | | Etotal =116.908 grad(E)=0.345 E(BOND)=27.796 E(ANGL)=25.340 | | E(DIHE)=12.950 E(IMPR)=12.179 E(VDW )=31.601 E(ELEC)=83.086 | | E(HARM)=0.000 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=2.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626150 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627095 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9962.228 E(kin)=3613.377 temperature=253.550 | | Etotal =-13575.605 grad(E)=24.145 E(BOND)=1376.271 E(ANGL)=1016.068 | | E(DIHE)=2295.724 E(IMPR)=208.658 E(VDW )=1053.613 E(ELEC)=-19561.738 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=26.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9955.100 E(kin)=3568.133 temperature=250.375 | | Etotal =-13523.233 grad(E)=24.252 E(BOND)=1374.807 E(ANGL)=1032.575 | | E(DIHE)=2306.081 E(IMPR)=208.748 E(VDW )=1020.481 E(ELEC)=-19502.215 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=30.921 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.947 E(kin)=24.085 temperature=1.690 | | Etotal =25.937 grad(E)=0.276 E(BOND)=18.003 E(ANGL)=18.263 | | E(DIHE)=5.803 E(IMPR)=9.322 E(VDW )=24.785 E(ELEC)=25.522 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=4.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9839.836 E(kin)=3579.878 temperature=251.199 | | Etotal =-13419.714 grad(E)=24.430 E(BOND)=1386.649 E(ANGL)=1047.757 | | E(DIHE)=2303.518 E(IMPR)=208.856 E(VDW )=1002.922 E(ELEC)=-19405.456 | | E(HARM)=0.000 E(CDIH)=6.524 E(NCS )=0.000 E(NOE )=29.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.930 E(kin)=32.034 temperature=2.248 | | Etotal =118.283 grad(E)=0.345 E(BOND)=26.594 E(ANGL)=25.334 | | E(DIHE)=11.678 E(IMPR)=11.531 E(VDW )=31.706 E(ELEC)=91.984 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=3.443 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.01943 0.00267 -0.01522 ang. mom. [amu A/ps] : -9133.11193 64049.52064 -12638.23975 kin. ener. [Kcal/mol] : 0.17604 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-10292.348 E(kin)=3206.384 temperature=224.991 | | Etotal =-13498.732 grad(E)=24.586 E(BOND)=1356.184 E(ANGL)=1051.151 | | E(DIHE)=2295.724 E(IMPR)=270.536 E(VDW )=1053.613 E(ELEC)=-19561.738 | | E(HARM)=0.000 E(CDIH)=9.217 E(NCS )=0.000 E(NOE )=26.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10644.260 E(kin)=3272.363 temperature=229.621 | | Etotal =-13916.622 grad(E)=23.076 E(BOND)=1290.520 E(ANGL)=945.185 | | E(DIHE)=2286.414 E(IMPR)=206.679 E(VDW )=1031.228 E(ELEC)=-19719.738 | | E(HARM)=0.000 E(CDIH)=6.505 E(NCS )=0.000 E(NOE )=36.584 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10505.428 E(kin)=3250.427 temperature=228.082 | | Etotal =-13755.855 grad(E)=23.727 E(BOND)=1317.882 E(ANGL)=989.201 | | E(DIHE)=2300.149 E(IMPR)=211.804 E(VDW )=993.643 E(ELEC)=-19604.098 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=29.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.318 E(kin)=27.329 temperature=1.918 | | Etotal =101.263 grad(E)=0.294 E(BOND)=20.925 E(ANGL)=23.902 | | E(DIHE)=6.195 E(IMPR)=13.120 E(VDW )=28.146 E(ELEC)=53.233 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=4.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10735.435 E(kin)=3219.654 temperature=225.923 | | Etotal =-13955.089 grad(E)=23.409 E(BOND)=1297.434 E(ANGL)=949.497 | | E(DIHE)=2298.664 E(IMPR)=209.055 E(VDW )=1084.825 E(ELEC)=-19829.307 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=31.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10687.888 E(kin)=3216.815 temperature=225.723 | | Etotal =-13904.703 grad(E)=23.432 E(BOND)=1304.597 E(ANGL)=951.354 | | E(DIHE)=2295.863 E(IMPR)=197.886 E(VDW )=1080.391 E(ELEC)=-19771.161 | | E(HARM)=0.000 E(CDIH)=5.453 E(NCS )=0.000 E(NOE )=30.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.516 E(kin)=24.618 temperature=1.727 | | Etotal =37.782 grad(E)=0.239 E(BOND)=19.954 E(ANGL)=17.512 | | E(DIHE)=6.069 E(IMPR)=7.867 E(VDW )=18.348 E(ELEC)=32.779 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.331 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10596.658 E(kin)=3233.621 temperature=226.903 | | Etotal =-13830.279 grad(E)=23.579 E(BOND)=1311.240 E(ANGL)=970.278 | | E(DIHE)=2298.006 E(IMPR)=204.845 E(VDW )=1037.017 E(ELEC)=-19687.629 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=30.170 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.971 E(kin)=30.966 temperature=2.173 | | Etotal =106.676 grad(E)=0.306 E(BOND)=21.498 E(ANGL)=28.233 | | E(DIHE)=6.496 E(IMPR)=12.862 E(VDW )=49.454 E(ELEC)=94.507 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630562 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10737.224 E(kin)=3240.078 temperature=227.356 | | Etotal =-13977.301 grad(E)=23.317 E(BOND)=1276.328 E(ANGL)=964.566 | | E(DIHE)=2296.012 E(IMPR)=219.479 E(VDW )=1188.129 E(ELEC)=-19959.730 | | E(HARM)=0.000 E(CDIH)=5.536 E(NCS )=0.000 E(NOE )=32.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10739.338 E(kin)=3207.186 temperature=225.048 | | Etotal =-13946.524 grad(E)=23.376 E(BOND)=1307.645 E(ANGL)=954.786 | | E(DIHE)=2295.571 E(IMPR)=203.917 E(VDW )=1186.437 E(ELEC)=-19931.438 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=30.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.087 E(kin)=21.617 temperature=1.517 | | Etotal =21.923 grad(E)=0.176 E(BOND)=18.297 E(ANGL)=12.796 | | E(DIHE)=4.508 E(IMPR)=8.277 E(VDW )=34.112 E(ELEC)=41.054 | | E(HARM)=0.000 E(CDIH)=1.366 E(NCS )=0.000 E(NOE )=2.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10644.218 E(kin)=3224.809 temperature=226.284 | | Etotal =-13869.028 grad(E)=23.512 E(BOND)=1310.041 E(ANGL)=965.114 | | E(DIHE)=2297.194 E(IMPR)=204.536 E(VDW )=1086.824 E(ELEC)=-19768.899 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=30.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.966 E(kin)=30.827 temperature=2.163 | | Etotal =103.680 grad(E)=0.286 E(BOND)=20.556 E(ANGL)=25.285 | | E(DIHE)=6.019 E(IMPR)=11.546 E(VDW )=83.545 E(ELEC)=140.448 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=3.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632733 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10847.252 E(kin)=3187.941 temperature=223.697 | | Etotal =-14035.193 grad(E)=23.359 E(BOND)=1283.148 E(ANGL)=1006.472 | | E(DIHE)=2290.455 E(IMPR)=184.554 E(VDW )=1205.101 E(ELEC)=-20039.349 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=30.299 | | 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)=-10808.879 E(kin)=3219.052 temperature=225.880 | | Etotal =-14027.930 grad(E)=23.244 E(BOND)=1301.968 E(ANGL)=954.317 | | E(DIHE)=2293.614 E(IMPR)=198.550 E(VDW )=1200.699 E(ELEC)=-20012.187 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=30.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.141 E(kin)=20.440 temperature=1.434 | | Etotal =34.226 grad(E)=0.175 E(BOND)=22.047 E(ANGL)=18.578 | | E(DIHE)=3.823 E(IMPR)=8.357 E(VDW )=31.843 E(ELEC)=32.480 | | E(HARM)=0.000 E(CDIH)=1.356 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10685.383 E(kin)=3223.370 temperature=226.183 | | Etotal =-13908.753 grad(E)=23.445 E(BOND)=1308.023 E(ANGL)=962.414 | | E(DIHE)=2296.299 E(IMPR)=203.039 E(VDW )=1115.292 E(ELEC)=-19829.721 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=30.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=127.933 E(kin)=28.695 temperature=2.014 | | Etotal =114.409 grad(E)=0.287 E(BOND)=21.229 E(ANGL)=24.241 | | E(DIHE)=5.764 E(IMPR)=11.143 E(VDW )=88.993 E(ELEC)=161.728 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00557 0.00781 0.00701 ang. mom. [amu A/ps] :-111112.35901 -74373.49970 -78206.15720 kin. ener. [Kcal/mol] : 0.04032 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-11165.807 E(kin)=2834.460 temperature=198.894 | | Etotal =-14000.267 grad(E)=23.491 E(BOND)=1265.975 E(ANGL)=1042.966 | | E(DIHE)=2290.455 E(IMPR)=200.160 E(VDW )=1205.101 E(ELEC)=-20039.349 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=30.299 | | 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 632785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11551.919 E(kin)=2869.343 temperature=201.341 | | Etotal =-14421.262 grad(E)=22.065 E(BOND)=1219.667 E(ANGL)=894.881 | | E(DIHE)=2281.117 E(IMPR)=193.794 E(VDW )=1207.591 E(ELEC)=-20248.776 | | E(HARM)=0.000 E(CDIH)=3.835 E(NCS )=0.000 E(NOE )=26.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11394.320 E(kin)=2897.541 temperature=203.320 | | Etotal =-14291.860 grad(E)=22.386 E(BOND)=1242.398 E(ANGL)=899.817 | | E(DIHE)=2282.507 E(IMPR)=194.458 E(VDW )=1172.213 E(ELEC)=-20115.491 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=27.968 | | 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)=114.075 E(kin)=23.997 temperature=1.684 | | Etotal =99.248 grad(E)=0.290 E(BOND)=23.468 E(ANGL)=36.409 | | E(DIHE)=6.129 E(IMPR)=5.978 E(VDW )=22.489 E(ELEC)=59.300 | | E(HARM)=0.000 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=1.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632910 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11567.718 E(kin)=2830.377 temperature=198.607 | | Etotal =-14398.095 grad(E)=22.053 E(BOND)=1206.980 E(ANGL)=891.007 | | E(DIHE)=2283.322 E(IMPR)=177.659 E(VDW )=1166.921 E(ELEC)=-20169.322 | | E(HARM)=0.000 E(CDIH)=9.571 E(NCS )=0.000 E(NOE )=35.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11568.506 E(kin)=2851.141 temperature=200.064 | | Etotal =-14419.646 grad(E)=22.073 E(BOND)=1225.219 E(ANGL)=865.872 | | E(DIHE)=2278.783 E(IMPR)=188.320 E(VDW )=1190.569 E(ELEC)=-20207.230 | | E(HARM)=0.000 E(CDIH)=5.382 E(NCS )=0.000 E(NOE )=33.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.432 E(kin)=21.888 temperature=1.536 | | Etotal =22.449 grad(E)=0.124 E(BOND)=20.233 E(ANGL)=17.345 | | E(DIHE)=4.622 E(IMPR)=8.810 E(VDW )=19.062 E(ELEC)=26.822 | | E(HARM)=0.000 E(CDIH)=1.393 E(NCS )=0.000 E(NOE )=2.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11481.413 E(kin)=2874.341 temperature=201.692 | | Etotal =-14355.753 grad(E)=22.230 E(BOND)=1233.809 E(ANGL)=882.844 | | E(DIHE)=2280.645 E(IMPR)=191.389 E(VDW )=1181.391 E(ELEC)=-20161.361 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=30.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.034 E(kin)=32.645 temperature=2.291 | | Etotal =96.226 grad(E)=0.272 E(BOND)=23.534 E(ANGL)=33.186 | | E(DIHE)=5.738 E(IMPR)=8.130 E(VDW )=22.777 E(ELEC)=64.977 | | E(HARM)=0.000 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=3.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11628.461 E(kin)=2869.494 temperature=201.352 | | Etotal =-14497.955 grad(E)=21.633 E(BOND)=1179.718 E(ANGL)=828.886 | | E(DIHE)=2294.649 E(IMPR)=189.577 E(VDW )=1163.997 E(ELEC)=-20196.822 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=37.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.668 E(kin)=2858.360 temperature=200.571 | | Etotal =-14451.029 grad(E)=22.032 E(BOND)=1222.830 E(ANGL)=859.238 | | E(DIHE)=2284.538 E(IMPR)=184.314 E(VDW )=1156.125 E(ELEC)=-20195.012 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=32.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.790 E(kin)=15.807 temperature=1.109 | | Etotal =30.858 grad(E)=0.125 E(BOND)=25.629 E(ANGL)=17.316 | | E(DIHE)=12.711 E(IMPR)=6.896 E(VDW )=15.285 E(ELEC)=28.972 | | E(HARM)=0.000 E(CDIH)=1.029 E(NCS )=0.000 E(NOE )=3.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11518.498 E(kin)=2869.014 temperature=201.318 | | Etotal =-14387.512 grad(E)=22.164 E(BOND)=1230.149 E(ANGL)=874.976 | | E(DIHE)=2281.943 E(IMPR)=189.031 E(VDW )=1172.969 E(ELEC)=-20172.578 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=31.163 | | 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 150 steps ----------------------- | E(kin)+E(total)=111.516 E(kin)=29.163 temperature=2.046 | | Etotal =92.236 grad(E)=0.252 E(BOND)=24.799 E(ANGL)=30.952 | | E(DIHE)=8.898 E(IMPR)=8.429 E(VDW )=23.782 E(ELEC)=57.845 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=3.572 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635202 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11650.661 E(kin)=2856.272 temperature=200.424 | | Etotal =-14506.933 grad(E)=21.909 E(BOND)=1184.718 E(ANGL)=874.252 | | E(DIHE)=2284.560 E(IMPR)=185.880 E(VDW )=1274.404 E(ELEC)=-20348.074 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=34.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11632.192 E(kin)=2852.887 temperature=200.187 | | Etotal =-14485.079 grad(E)=21.978 E(BOND)=1220.847 E(ANGL)=864.683 | | E(DIHE)=2301.955 E(IMPR)=183.687 E(VDW )=1194.199 E(ELEC)=-20284.176 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=30.712 | | 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)=23.825 E(kin)=23.093 temperature=1.620 | | Etotal =31.971 grad(E)=0.160 E(BOND)=21.196 E(ANGL)=15.240 | | E(DIHE)=6.283 E(IMPR)=7.743 E(VDW )=38.501 E(ELEC)=56.557 | | E(HARM)=0.000 E(CDIH)=1.048 E(NCS )=0.000 E(NOE )=3.660 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11546.921 E(kin)=2864.982 temperature=201.035 | | Etotal =-14411.904 grad(E)=22.118 E(BOND)=1227.824 E(ANGL)=872.402 | | E(DIHE)=2286.946 E(IMPR)=187.695 E(VDW )=1178.277 E(ELEC)=-20200.477 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=31.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=109.053 E(kin)=28.635 temperature=2.009 | | Etotal =91.766 grad(E)=0.246 E(BOND)=24.285 E(ANGL)=28.221 | | E(DIHE)=12.014 E(IMPR)=8.580 E(VDW )=29.653 E(ELEC)=75.129 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=3.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00387 0.01575 0.00310 ang. mom. [amu A/ps] : 165895.38988 -23350.48620 100976.59519 kin. ener. [Kcal/mol] : 0.07788 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-12029.105 E(kin)=2454.758 temperature=172.250 | | Etotal =-14483.863 grad(E)=21.973 E(BOND)=1167.607 E(ANGL)=906.313 | | E(DIHE)=2284.560 E(IMPR)=194.000 E(VDW )=1274.404 E(ELEC)=-20348.074 | | E(HARM)=0.000 E(CDIH)=2.464 E(NCS )=0.000 E(NOE )=34.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12401.870 E(kin)=2516.354 temperature=176.572 | | Etotal =-14918.224 grad(E)=20.887 E(BOND)=1123.187 E(ANGL)=749.331 | | E(DIHE)=2287.939 E(IMPR)=179.377 E(VDW )=1232.385 E(ELEC)=-20526.655 | | E(HARM)=0.000 E(CDIH)=2.453 E(NCS )=0.000 E(NOE )=33.758 | | 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)=-12252.591 E(kin)=2540.533 temperature=178.269 | | Etotal =-14793.124 grad(E)=21.146 E(BOND)=1159.919 E(ANGL)=801.390 | | E(DIHE)=2294.571 E(IMPR)=175.254 E(VDW )=1230.905 E(ELEC)=-20487.994 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=30.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.381 E(kin)=32.545 temperature=2.284 | | Etotal =112.723 grad(E)=0.279 E(BOND)=21.399 E(ANGL)=33.091 | | E(DIHE)=5.610 E(IMPR)=6.564 E(VDW )=20.155 E(ELEC)=52.065 | | E(HARM)=0.000 E(CDIH)=0.903 E(NCS )=0.000 E(NOE )=2.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12451.158 E(kin)=2508.074 temperature=175.991 | | Etotal =-14959.233 grad(E)=20.787 E(BOND)=1104.260 E(ANGL)=795.908 | | E(DIHE)=2271.895 E(IMPR)=162.377 E(VDW )=1289.282 E(ELEC)=-20623.171 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=35.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12430.412 E(kin)=2499.930 temperature=175.420 | | Etotal =-14930.342 grad(E)=20.783 E(BOND)=1144.807 E(ANGL)=777.715 | | E(DIHE)=2279.974 E(IMPR)=165.250 E(VDW )=1265.372 E(ELEC)=-20598.108 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=30.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.286 E(kin)=13.522 temperature=0.949 | | Etotal =15.988 grad(E)=0.115 E(BOND)=20.584 E(ANGL)=16.903 | | E(DIHE)=5.570 E(IMPR)=8.665 E(VDW )=29.862 E(ELEC)=38.797 | | E(HARM)=0.000 E(CDIH)=1.154 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12341.502 E(kin)=2520.232 temperature=176.844 | | Etotal =-14861.733 grad(E)=20.965 E(BOND)=1152.363 E(ANGL)=789.553 | | E(DIHE)=2287.273 E(IMPR)=170.252 E(VDW )=1248.138 E(ELEC)=-20543.051 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=30.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.270 E(kin)=32.143 temperature=2.255 | | Etotal =105.775 grad(E)=0.280 E(BOND)=22.314 E(ANGL)=28.818 | | E(DIHE)=9.193 E(IMPR)=9.171 E(VDW )=30.757 E(ELEC)=71.689 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12489.426 E(kin)=2530.496 temperature=177.564 | | Etotal =-15019.922 grad(E)=20.486 E(BOND)=1111.482 E(ANGL)=785.718 | | E(DIHE)=2268.625 E(IMPR)=170.030 E(VDW )=1278.524 E(ELEC)=-20667.180 | | E(HARM)=0.000 E(CDIH)=5.388 E(NCS )=0.000 E(NOE )=27.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12467.551 E(kin)=2498.885 temperature=175.346 | | Etotal =-14966.436 grad(E)=20.660 E(BOND)=1142.043 E(ANGL)=778.018 | | E(DIHE)=2268.290 E(IMPR)=167.736 E(VDW )=1307.542 E(ELEC)=-20666.318 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=31.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.282 E(kin)=14.473 temperature=1.016 | | Etotal =16.921 grad(E)=0.093 E(BOND)=15.618 E(ANGL)=9.504 | | E(DIHE)=3.928 E(IMPR)=5.920 E(VDW )=18.581 E(ELEC)=17.210 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12383.518 E(kin)=2513.116 temperature=176.345 | | Etotal =-14896.634 grad(E)=20.863 E(BOND)=1148.923 E(ANGL)=785.708 | | E(DIHE)=2280.945 E(IMPR)=169.413 E(VDW )=1267.940 E(ELEC)=-20584.140 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=31.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.071 E(kin)=29.324 temperature=2.058 | | Etotal =99.952 grad(E)=0.275 E(BOND)=20.902 E(ANGL)=24.766 | | E(DIHE)=11.898 E(IMPR)=8.316 E(VDW )=39.114 E(ELEC)=83.075 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12473.838 E(kin)=2481.120 temperature=174.100 | | Etotal =-14954.958 grad(E)=20.751 E(BOND)=1142.304 E(ANGL)=803.590 | | E(DIHE)=2292.082 E(IMPR)=179.440 E(VDW )=1321.373 E(ELEC)=-20724.007 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=27.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12478.494 E(kin)=2491.123 temperature=174.802 | | Etotal =-14969.617 grad(E)=20.614 E(BOND)=1138.584 E(ANGL)=788.353 | | E(DIHE)=2280.150 E(IMPR)=172.428 E(VDW )=1327.067 E(ELEC)=-20708.810 | | E(HARM)=0.000 E(CDIH)=3.478 E(NCS )=0.000 E(NOE )=29.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.584 E(kin)=17.564 temperature=1.232 | | Etotal =21.081 grad(E)=0.179 E(BOND)=16.776 E(ANGL)=15.546 | | E(DIHE)=4.958 E(IMPR)=8.208 E(VDW )=16.665 E(ELEC)=18.611 | | E(HARM)=0.000 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=3.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12407.262 E(kin)=2507.618 temperature=175.959 | | Etotal =-14914.880 grad(E)=20.801 E(BOND)=1146.338 E(ANGL)=786.369 | | E(DIHE)=2280.746 E(IMPR)=170.167 E(VDW )=1282.722 E(ELEC)=-20615.308 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=30.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.256 E(kin)=28.508 temperature=2.000 | | Etotal =92.751 grad(E)=0.276 E(BOND)=20.447 E(ANGL)=22.842 | | E(DIHE)=10.603 E(IMPR)=8.391 E(VDW )=43.271 E(ELEC)=90.427 | | E(HARM)=0.000 E(CDIH)=1.368 E(NCS )=0.000 E(NOE )=3.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.00716 0.00513 0.00277 ang. mom. [amu A/ps] : -32536.40427 -12789.19470-231279.90941 kin. ener. [Kcal/mol] : 0.02435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-12813.829 E(kin)=2113.815 temperature=148.326 | | Etotal =-14927.644 grad(E)=20.900 E(BOND)=1133.191 E(ANGL)=832.398 | | E(DIHE)=2292.082 E(IMPR)=187.059 E(VDW )=1321.373 E(ELEC)=-20724.007 | | E(HARM)=0.000 E(CDIH)=3.168 E(NCS )=0.000 E(NOE )=27.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13230.987 E(kin)=2165.535 temperature=151.955 | | Etotal =-15396.522 grad(E)=19.339 E(BOND)=1041.644 E(ANGL)=699.320 | | E(DIHE)=2271.380 E(IMPR)=155.681 E(VDW )=1268.580 E(ELEC)=-20871.188 | | E(HARM)=0.000 E(CDIH)=6.522 E(NCS )=0.000 E(NOE )=31.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13064.909 E(kin)=2189.515 temperature=153.638 | | Etotal =-15254.423 grad(E)=19.677 E(BOND)=1080.850 E(ANGL)=723.074 | | E(DIHE)=2281.778 E(IMPR)=162.562 E(VDW )=1281.389 E(ELEC)=-20819.634 | | E(HARM)=0.000 E(CDIH)=3.846 E(NCS )=0.000 E(NOE )=31.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.164 E(kin)=28.311 temperature=1.987 | | Etotal =107.987 grad(E)=0.376 E(BOND)=21.740 E(ANGL)=29.525 | | E(DIHE)=6.459 E(IMPR)=7.749 E(VDW )=12.027 E(ELEC)=51.405 | | E(HARM)=0.000 E(CDIH)=1.123 E(NCS )=0.000 E(NOE )=2.077 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13270.485 E(kin)=2149.621 temperature=150.839 | | Etotal =-15420.105 grad(E)=19.004 E(BOND)=1047.594 E(ANGL)=668.493 | | E(DIHE)=2280.377 E(IMPR)=155.869 E(VDW )=1351.004 E(ELEC)=-20953.642 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=27.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13268.617 E(kin)=2141.351 temperature=150.258 | | Etotal =-15409.968 grad(E)=19.275 E(BOND)=1061.143 E(ANGL)=686.164 | | E(DIHE)=2272.985 E(IMPR)=155.013 E(VDW )=1314.767 E(ELEC)=-20933.407 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=29.664 | | 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 50 steps ----------------------- | E(kin)+E(total)=10.777 E(kin)=15.499 temperature=1.088 | | Etotal =15.489 grad(E)=0.220 E(BOND)=12.485 E(ANGL)=16.819 | | E(DIHE)=3.576 E(IMPR)=7.230 E(VDW )=25.005 E(ELEC)=32.842 | | E(HARM)=0.000 E(CDIH)=1.329 E(NCS )=0.000 E(NOE )=2.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13166.763 E(kin)=2165.433 temperature=151.948 | | Etotal =-15332.196 grad(E)=19.476 E(BOND)=1070.996 E(ANGL)=704.619 | | E(DIHE)=2277.382 E(IMPR)=158.787 E(VDW )=1298.078 E(ELEC)=-20876.520 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=30.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.149 E(kin)=33.178 temperature=2.328 | | Etotal =109.540 grad(E)=0.367 E(BOND)=20.282 E(ANGL)=30.297 | | E(DIHE)=6.825 E(IMPR)=8.391 E(VDW )=25.758 E(ELEC)=71.391 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=2.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638418 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13332.683 E(kin)=2142.453 temperature=150.336 | | Etotal =-15475.136 grad(E)=19.121 E(BOND)=1048.038 E(ANGL)=681.300 | | E(DIHE)=2288.870 E(IMPR)=160.471 E(VDW )=1383.365 E(ELEC)=-21071.345 | | E(HARM)=0.000 E(CDIH)=1.993 E(NCS )=0.000 E(NOE )=32.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13299.031 E(kin)=2145.717 temperature=150.565 | | Etotal =-15444.748 grad(E)=19.214 E(BOND)=1055.320 E(ANGL)=682.528 | | E(DIHE)=2284.074 E(IMPR)=154.205 E(VDW )=1347.960 E(ELEC)=-21002.498 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=29.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.517 E(kin)=16.624 temperature=1.167 | | Etotal =24.321 grad(E)=0.178 E(BOND)=15.361 E(ANGL)=18.823 | | E(DIHE)=4.371 E(IMPR)=7.306 E(VDW )=35.811 E(ELEC)=40.971 | | E(HARM)=0.000 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=2.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13210.852 E(kin)=2158.861 temperature=151.487 | | Etotal =-15369.713 grad(E)=19.389 E(BOND)=1065.771 E(ANGL)=697.255 | | E(DIHE)=2279.612 E(IMPR)=157.260 E(VDW )=1314.706 E(ELEC)=-20918.513 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=30.302 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.196 E(kin)=30.205 temperature=2.120 | | Etotal =104.937 grad(E)=0.340 E(BOND)=20.187 E(ANGL)=28.956 | | E(DIHE)=6.883 E(IMPR)=8.330 E(VDW )=37.719 E(ELEC)=86.510 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.365 | | 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 639364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13316.735 E(kin)=2134.841 temperature=149.801 | | Etotal =-15451.576 grad(E)=19.142 E(BOND)=1074.168 E(ANGL)=707.367 | | E(DIHE)=2285.288 E(IMPR)=163.596 E(VDW )=1337.185 E(ELEC)=-21055.401 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13304.717 E(kin)=2135.364 temperature=149.838 | | Etotal =-15440.081 grad(E)=19.219 E(BOND)=1053.721 E(ANGL)=688.559 | | E(DIHE)=2282.897 E(IMPR)=157.455 E(VDW )=1352.683 E(ELEC)=-21007.764 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=29.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.948 E(kin)=15.441 temperature=1.083 | | Etotal =15.397 grad(E)=0.122 E(BOND)=15.515 E(ANGL)=14.161 | | E(DIHE)=3.349 E(IMPR)=3.703 E(VDW )=26.002 E(ELEC)=26.492 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=3.047 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13234.318 E(kin)=2152.987 temperature=151.075 | | Etotal =-15387.305 grad(E)=19.346 E(BOND)=1062.758 E(ANGL)=695.081 | | E(DIHE)=2280.434 E(IMPR)=157.309 E(VDW )=1324.200 E(ELEC)=-20940.826 | | E(HARM)=0.000 E(CDIH)=3.756 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.566 E(kin)=29.110 temperature=2.043 | | Etotal =96.159 grad(E)=0.310 E(BOND)=19.825 E(ANGL)=26.328 | | E(DIHE)=6.353 E(IMPR)=7.449 E(VDW )=38.814 E(ELEC)=85.335 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : 0.02239 -0.00004 0.00686 ang. mom. [amu A/ps] :-107068.63514 76812.84998 4295.76099 kin. ener. [Kcal/mol] : 0.15668 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-13616.166 E(kin)=1803.835 temperature=126.575 | | Etotal =-15420.001 grad(E)=19.329 E(BOND)=1074.168 E(ANGL)=733.923 | | E(DIHE)=2285.288 E(IMPR)=168.615 E(VDW )=1337.185 E(ELEC)=-21055.401 | | E(HARM)=0.000 E(CDIH)=3.639 E(NCS )=0.000 E(NOE )=32.582 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14023.153 E(kin)=1803.698 temperature=126.565 | | Etotal =-15826.851 grad(E)=17.669 E(BOND)=975.782 E(ANGL)=600.609 | | E(DIHE)=2277.825 E(IMPR)=141.491 E(VDW )=1384.493 E(ELEC)=-21237.595 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13869.659 E(kin)=1830.832 temperature=128.469 | | Etotal =-15700.491 grad(E)=18.067 E(BOND)=995.532 E(ANGL)=634.575 | | E(DIHE)=2285.307 E(IMPR)=148.193 E(VDW )=1345.550 E(ELEC)=-21139.633 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=27.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.551 E(kin)=26.557 temperature=1.863 | | Etotal =103.132 grad(E)=0.372 E(BOND)=24.503 E(ANGL)=31.978 | | E(DIHE)=4.994 E(IMPR)=4.697 E(VDW )=18.212 E(ELEC)=62.287 | | E(HARM)=0.000 E(CDIH)=1.155 E(NCS )=0.000 E(NOE )=3.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14140.264 E(kin)=1798.769 temperature=126.219 | | Etotal =-15939.033 grad(E)=17.145 E(BOND)=974.706 E(ANGL)=574.975 | | E(DIHE)=2283.192 E(IMPR)=139.147 E(VDW )=1436.996 E(ELEC)=-21379.454 | | E(HARM)=0.000 E(CDIH)=2.396 E(NCS )=0.000 E(NOE )=29.009 | | 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)=-14080.723 E(kin)=1795.230 temperature=125.971 | | Etotal =-15875.953 grad(E)=17.550 E(BOND)=978.218 E(ANGL)=607.293 | | E(DIHE)=2279.704 E(IMPR)=139.103 E(VDW )=1417.786 E(ELEC)=-21329.891 | | E(HARM)=0.000 E(CDIH)=3.881 E(NCS )=0.000 E(NOE )=27.954 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.745 E(kin)=16.765 temperature=1.176 | | Etotal =35.779 grad(E)=0.274 E(BOND)=19.560 E(ANGL)=15.148 | | E(DIHE)=4.185 E(IMPR)=8.420 E(VDW )=14.942 E(ELEC)=50.261 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=1.623 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13975.191 E(kin)=1813.031 temperature=127.220 | | Etotal =-15788.222 grad(E)=17.808 E(BOND)=986.875 E(ANGL)=620.934 | | E(DIHE)=2282.505 E(IMPR)=143.648 E(VDW )=1381.668 E(ELEC)=-21234.762 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=27.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.272 E(kin)=28.461 temperature=1.997 | | Etotal =116.854 grad(E)=0.417 E(BOND)=23.800 E(ANGL)=28.498 | | E(DIHE)=5.392 E(IMPR)=8.194 E(VDW )=39.774 E(ELEC)=110.691 | | E(HARM)=0.000 E(CDIH)=1.175 E(NCS )=0.000 E(NOE )=2.503 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14139.976 E(kin)=1798.141 temperature=126.175 | | Etotal =-15938.117 grad(E)=17.357 E(BOND)=975.007 E(ANGL)=598.564 | | E(DIHE)=2279.019 E(IMPR)=145.681 E(VDW )=1447.135 E(ELEC)=-21412.361 | | E(HARM)=0.000 E(CDIH)=3.479 E(NCS )=0.000 E(NOE )=25.359 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14142.253 E(kin)=1781.655 temperature=125.018 | | Etotal =-15923.908 grad(E)=17.423 E(BOND)=976.619 E(ANGL)=600.526 | | E(DIHE)=2279.405 E(IMPR)=140.193 E(VDW )=1446.507 E(ELEC)=-21400.204 | | E(HARM)=0.000 E(CDIH)=3.689 E(NCS )=0.000 E(NOE )=29.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.939 E(kin)=16.736 temperature=1.174 | | Etotal =17.075 grad(E)=0.224 E(BOND)=20.302 E(ANGL)=15.753 | | E(DIHE)=3.471 E(IMPR)=6.189 E(VDW )=6.283 E(ELEC)=25.318 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14030.879 E(kin)=1802.572 temperature=126.486 | | Etotal =-15833.451 grad(E)=17.680 E(BOND)=983.456 E(ANGL)=614.131 | | E(DIHE)=2281.472 E(IMPR)=142.496 E(VDW )=1403.281 E(ELEC)=-21289.909 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=28.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.695 E(kin)=29.192 temperature=2.048 | | Etotal =115.290 grad(E)=0.407 E(BOND)=23.203 E(ANGL)=26.771 | | E(DIHE)=5.053 E(IMPR)=7.757 E(VDW )=44.744 E(ELEC)=120.268 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=2.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648437 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14138.877 E(kin)=1768.210 temperature=124.075 | | Etotal =-15907.086 grad(E)=17.578 E(BOND)=1013.812 E(ANGL)=626.393 | | E(DIHE)=2274.507 E(IMPR)=140.211 E(VDW )=1485.149 E(ELEC)=-21477.176 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=26.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14162.075 E(kin)=1780.754 temperature=124.955 | | Etotal =-15942.829 grad(E)=17.390 E(BOND)=974.015 E(ANGL)=607.187 | | E(DIHE)=2275.539 E(IMPR)=138.787 E(VDW )=1452.721 E(ELEC)=-21421.062 | | E(HARM)=0.000 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=26.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.077 E(kin)=18.163 temperature=1.274 | | Etotal =23.369 grad(E)=0.132 E(BOND)=20.466 E(ANGL)=14.527 | | E(DIHE)=3.849 E(IMPR)=4.353 E(VDW )=14.343 E(ELEC)=23.491 | | E(HARM)=0.000 E(CDIH)=0.670 E(NCS )=0.000 E(NOE )=2.152 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14063.678 E(kin)=1797.118 temperature=126.103 | | Etotal =-15860.795 grad(E)=17.608 E(BOND)=981.096 E(ANGL)=612.395 | | E(DIHE)=2279.989 E(IMPR)=141.569 E(VDW )=1415.641 E(ELEC)=-21322.698 | | E(HARM)=0.000 E(CDIH)=3.537 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.332 E(kin)=28.475 temperature=1.998 | | Etotal =111.124 grad(E)=0.380 E(BOND)=22.918 E(ANGL)=24.481 | | E(DIHE)=5.427 E(IMPR)=7.242 E(VDW )=44.847 E(ELEC)=119.212 | | E(HARM)=0.000 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=2.742 | | E(COUP)=0.000 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] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00569 0.00997 -0.01635 ang. mom. [amu A/ps] : 176812.26561 -8711.74486 114768.13022 kin. ener. [Kcal/mol] : 0.11397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-14452.709 E(kin)=1431.680 temperature=100.461 | | Etotal =-15884.389 grad(E)=17.696 E(BOND)=1013.812 E(ANGL)=649.091 | | E(DIHE)=2274.507 E(IMPR)=140.211 E(VDW )=1485.149 E(ELEC)=-21477.176 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=26.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14839.703 E(kin)=1424.347 temperature=99.946 | | Etotal =-16264.050 grad(E)=16.129 E(BOND)=922.090 E(ANGL)=549.953 | | E(DIHE)=2278.141 E(IMPR)=134.094 E(VDW )=1443.752 E(ELEC)=-21623.389 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=27.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14696.770 E(kin)=1471.967 temperature=103.288 | | Etotal =-16168.738 grad(E)=16.260 E(BOND)=916.270 E(ANGL)=547.632 | | E(DIHE)=2270.660 E(IMPR)=134.782 E(VDW )=1456.185 E(ELEC)=-21523.655 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=26.467 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.589 E(kin)=26.390 temperature=1.852 | | Etotal =101.932 grad(E)=0.410 E(BOND)=22.998 E(ANGL)=28.658 | | E(DIHE)=5.381 E(IMPR)=4.578 E(VDW )=17.608 E(ELEC)=51.548 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=2.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648375 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14906.785 E(kin)=1434.890 temperature=100.686 | | Etotal =-16341.675 grad(E)=15.437 E(BOND)=888.575 E(ANGL)=515.577 | | E(DIHE)=2276.232 E(IMPR)=130.680 E(VDW )=1503.628 E(ELEC)=-21683.212 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=25.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14881.119 E(kin)=1432.988 temperature=100.552 | | Etotal =-16314.106 grad(E)=15.762 E(BOND)=900.806 E(ANGL)=526.024 | | E(DIHE)=2273.725 E(IMPR)=129.276 E(VDW )=1495.302 E(ELEC)=-21669.417 | | E(HARM)=0.000 E(CDIH)=3.500 E(NCS )=0.000 E(NOE )=26.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.073 E(kin)=14.428 temperature=1.012 | | Etotal =19.032 grad(E)=0.250 E(BOND)=17.792 E(ANGL)=13.058 | | E(DIHE)=2.652 E(IMPR)=3.111 E(VDW )=20.849 E(ELEC)=35.458 | | E(HARM)=0.000 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=1.134 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14788.945 E(kin)=1452.477 temperature=101.920 | | Etotal =-16241.422 grad(E)=16.011 E(BOND)=908.538 E(ANGL)=536.828 | | E(DIHE)=2272.193 E(IMPR)=132.029 E(VDW )=1475.744 E(ELEC)=-21596.536 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=26.573 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.625 E(kin)=28.847 temperature=2.024 | | Etotal =103.243 grad(E)=0.421 E(BOND)=21.966 E(ANGL)=24.751 | | E(DIHE)=4.510 E(IMPR)=4.785 E(VDW )=27.475 E(ELEC)=85.258 | | E(HARM)=0.000 E(CDIH)=0.982 E(NCS )=0.000 E(NOE )=2.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648732 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14925.675 E(kin)=1444.493 temperature=101.360 | | Etotal =-16370.167 grad(E)=15.416 E(BOND)=877.219 E(ANGL)=499.969 | | E(DIHE)=2268.746 E(IMPR)=123.706 E(VDW )=1544.613 E(ELEC)=-21715.534 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=26.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14914.182 E(kin)=1427.832 temperature=100.191 | | Etotal =-16342.014 grad(E)=15.667 E(BOND)=891.017 E(ANGL)=521.716 | | E(DIHE)=2276.997 E(IMPR)=127.608 E(VDW )=1538.611 E(ELEC)=-21728.633 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=27.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.871 E(kin)=10.000 temperature=0.702 | | Etotal =11.823 grad(E)=0.201 E(BOND)=16.680 E(ANGL)=12.546 | | E(DIHE)=3.993 E(IMPR)=4.739 E(VDW )=26.556 E(ELEC)=31.056 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14830.690 E(kin)=1444.262 temperature=101.344 | | Etotal =-16274.953 grad(E)=15.897 E(BOND)=902.697 E(ANGL)=531.791 | | E(DIHE)=2273.794 E(IMPR)=130.556 E(VDW )=1496.700 E(ELEC)=-21640.569 | | E(HARM)=0.000 E(CDIH)=3.245 E(NCS )=0.000 E(NOE )=26.834 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.091 E(kin)=26.890 temperature=1.887 | | Etotal =96.960 grad(E)=0.397 E(BOND)=21.969 E(ANGL)=22.619 | | E(DIHE)=4.899 E(IMPR)=5.205 E(VDW )=40.207 E(ELEC)=95.106 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=2.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14917.891 E(kin)=1437.234 temperature=100.850 | | Etotal =-16355.126 grad(E)=15.502 E(BOND)=881.455 E(ANGL)=543.078 | | E(DIHE)=2265.629 E(IMPR)=129.541 E(VDW )=1498.845 E(ELEC)=-21704.964 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=25.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14928.135 E(kin)=1423.906 temperature=99.915 | | Etotal =-16352.041 grad(E)=15.649 E(BOND)=892.165 E(ANGL)=527.749 | | E(DIHE)=2267.747 E(IMPR)=127.140 E(VDW )=1510.598 E(ELEC)=-21706.872 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=26.115 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.187 E(kin)=7.475 temperature=0.525 | | Etotal =8.411 grad(E)=0.094 E(BOND)=16.847 E(ANGL)=13.565 | | E(DIHE)=3.029 E(IMPR)=4.289 E(VDW )=14.392 E(ELEC)=24.475 | | E(HARM)=0.000 E(CDIH)=1.036 E(NCS )=0.000 E(NOE )=1.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14855.052 E(kin)=1439.173 temperature=100.987 | | Etotal =-16294.225 grad(E)=15.835 E(BOND)=900.064 E(ANGL)=530.780 | | E(DIHE)=2272.282 E(IMPR)=129.702 E(VDW )=1500.174 E(ELEC)=-21657.145 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=26.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.444 E(kin)=25.179 temperature=1.767 | | Etotal =90.459 grad(E)=0.363 E(BOND)=21.301 E(ANGL)=20.804 | | E(DIHE)=5.211 E(IMPR)=5.206 E(VDW )=36.062 E(ELEC)=88.079 | | E(HARM)=0.000 E(CDIH)=0.975 E(NCS )=0.000 E(NOE )=2.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00452 -0.00863 -0.00933 ang. mom. [amu A/ps] : -68647.94563 -24389.84224 22374.37644 kin. ener. [Kcal/mol] : 0.05199 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-15294.993 E(kin)=1060.133 temperature=74.389 | | Etotal =-16355.126 grad(E)=15.502 E(BOND)=881.455 E(ANGL)=543.078 | | E(DIHE)=2265.629 E(IMPR)=129.541 E(VDW )=1498.845 E(ELEC)=-21704.964 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=25.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15641.990 E(kin)=1089.121 temperature=76.423 | | Etotal =-16731.111 grad(E)=13.625 E(BOND)=812.936 E(ANGL)=436.887 | | E(DIHE)=2267.624 E(IMPR)=112.227 E(VDW )=1572.700 E(ELEC)=-21963.632 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=26.229 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15501.994 E(kin)=1111.481 temperature=77.992 | | Etotal =-16613.475 grad(E)=14.179 E(BOND)=828.760 E(ANGL)=472.574 | | E(DIHE)=2266.461 E(IMPR)=114.584 E(VDW )=1510.933 E(ELEC)=-21835.783 | | E(HARM)=0.000 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=25.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.308 E(kin)=20.214 temperature=1.418 | | Etotal =94.642 grad(E)=0.397 E(BOND)=15.860 E(ANGL)=20.004 | | E(DIHE)=2.106 E(IMPR)=3.936 E(VDW )=21.834 E(ELEC)=77.093 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=1.415 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15694.697 E(kin)=1077.358 temperature=75.598 | | Etotal =-16772.054 grad(E)=13.381 E(BOND)=821.086 E(ANGL)=445.044 | | E(DIHE)=2265.958 E(IMPR)=111.131 E(VDW )=1589.359 E(ELEC)=-22030.436 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=23.896 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15671.730 E(kin)=1074.715 temperature=75.413 | | Etotal =-16746.445 grad(E)=13.666 E(BOND)=813.061 E(ANGL)=450.577 | | E(DIHE)=2268.606 E(IMPR)=108.928 E(VDW )=1591.080 E(ELEC)=-22006.924 | | E(HARM)=0.000 E(CDIH)=2.481 E(NCS )=0.000 E(NOE )=25.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.499 E(kin)=11.270 temperature=0.791 | | Etotal =17.646 grad(E)=0.254 E(BOND)=9.334 E(ANGL)=9.186 | | E(DIHE)=1.738 E(IMPR)=3.750 E(VDW )=8.694 E(ELEC)=15.994 | | E(HARM)=0.000 E(CDIH)=0.764 E(NCS )=0.000 E(NOE )=1.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15586.862 E(kin)=1093.098 temperature=76.703 | | Etotal =-16679.960 grad(E)=13.923 E(BOND)=820.911 E(ANGL)=461.576 | | E(DIHE)=2267.533 E(IMPR)=111.756 E(VDW )=1551.007 E(ELEC)=-21921.354 | | E(HARM)=0.000 E(CDIH)=2.753 E(NCS )=0.000 E(NOE )=25.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.774 E(kin)=24.612 temperature=1.727 | | Etotal =95.155 grad(E)=0.421 E(BOND)=15.197 E(ANGL)=19.059 | | E(DIHE)=2.209 E(IMPR)=4.772 E(VDW )=43.382 E(ELEC)=102.088 | | E(HARM)=0.000 E(CDIH)=0.948 E(NCS )=0.000 E(NOE )=1.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15686.310 E(kin)=1064.287 temperature=74.681 | | Etotal =-16750.598 grad(E)=13.665 E(BOND)=823.830 E(ANGL)=447.125 | | E(DIHE)=2267.080 E(IMPR)=114.702 E(VDW )=1538.762 E(ELEC)=-21973.473 | | E(HARM)=0.000 E(CDIH)=3.883 E(NCS )=0.000 E(NOE )=27.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15690.953 E(kin)=1067.925 temperature=74.936 | | Etotal =-16758.878 grad(E)=13.606 E(BOND)=812.900 E(ANGL)=448.277 | | E(DIHE)=2266.439 E(IMPR)=110.843 E(VDW )=1576.698 E(ELEC)=-22002.521 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=25.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.293 E(kin)=10.210 temperature=0.716 | | Etotal =10.871 grad(E)=0.177 E(BOND)=10.072 E(ANGL)=7.252 | | E(DIHE)=1.733 E(IMPR)=3.124 E(VDW )=25.563 E(ELEC)=28.408 | | E(HARM)=0.000 E(CDIH)=0.842 E(NCS )=0.000 E(NOE )=1.680 | | 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)=-15621.559 E(kin)=1084.707 temperature=76.114 | | Etotal =-16706.266 grad(E)=13.817 E(BOND)=818.240 E(ANGL)=457.143 | | E(DIHE)=2267.169 E(IMPR)=111.452 E(VDW )=1559.571 E(ELEC)=-21948.410 | | E(HARM)=0.000 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=25.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=105.811 E(kin)=24.071 temperature=1.689 | | Etotal =86.370 grad(E)=0.388 E(BOND)=14.214 E(ANGL)=17.291 | | E(DIHE)=2.126 E(IMPR)=4.315 E(VDW )=40.239 E(ELEC)=93.172 | | E(HARM)=0.000 E(CDIH)=0.925 E(NCS )=0.000 E(NOE )=1.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15658.129 E(kin)=1058.140 temperature=74.249 | | Etotal =-16716.268 grad(E)=13.821 E(BOND)=828.956 E(ANGL)=469.391 | | E(DIHE)=2262.210 E(IMPR)=109.754 E(VDW )=1582.881 E(ELEC)=-21997.467 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=25.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15671.233 E(kin)=1065.217 temperature=74.746 | | Etotal =-16736.450 grad(E)=13.672 E(BOND)=813.321 E(ANGL)=457.647 | | E(DIHE)=2264.169 E(IMPR)=111.825 E(VDW )=1562.463 E(ELEC)=-21974.293 | | E(HARM)=0.000 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=25.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.356 E(kin)=6.118 temperature=0.429 | | Etotal =9.410 grad(E)=0.126 E(BOND)=10.044 E(ANGL)=8.028 | | E(DIHE)=2.412 E(IMPR)=3.402 E(VDW )=12.643 E(ELEC)=15.225 | | E(HARM)=0.000 E(CDIH)=0.478 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 200 steps ----------------------------- | E(kin)+E(total)=-15633.978 E(kin)=1079.834 temperature=75.772 | | Etotal =-16713.812 grad(E)=13.781 E(BOND)=817.011 E(ANGL)=457.269 | | E(DIHE)=2266.419 E(IMPR)=111.545 E(VDW )=1560.294 E(ELEC)=-21954.880 | | E(HARM)=0.000 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=25.582 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.197 E(kin)=22.697 temperature=1.593 | | Etotal =76.077 grad(E)=0.348 E(BOND)=13.464 E(ANGL)=15.505 | | E(DIHE)=2.556 E(IMPR)=4.109 E(VDW )=35.439 E(ELEC)=81.819 | | E(HARM)=0.000 E(CDIH)=0.852 E(NCS )=0.000 E(NOE )=1.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00721 0.00193 0.00785 ang. mom. [amu A/ps] : -94337.63828 -33089.03401 26021.78329 kin. ener. [Kcal/mol] : 0.03350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-16008.444 E(kin)=707.824 temperature=49.668 | | Etotal =-16716.268 grad(E)=13.821 E(BOND)=828.956 E(ANGL)=469.391 | | E(DIHE)=2262.210 E(IMPR)=109.754 E(VDW )=1582.881 E(ELEC)=-21997.467 | | E(HARM)=0.000 E(CDIH)=2.606 E(NCS )=0.000 E(NOE )=25.401 | | 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 654718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16401.358 E(kin)=728.682 temperature=51.131 | | Etotal =-17130.040 grad(E)=11.186 E(BOND)=727.001 E(ANGL)=371.423 | | E(DIHE)=2256.626 E(IMPR)=101.713 E(VDW )=1572.339 E(ELEC)=-22186.599 | | E(HARM)=0.000 E(CDIH)=2.276 E(NCS )=0.000 E(NOE )=25.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16256.080 E(kin)=760.547 temperature=53.367 | | Etotal =-17016.627 grad(E)=11.750 E(BOND)=746.910 E(ANGL)=395.679 | | E(DIHE)=2258.865 E(IMPR)=100.430 E(VDW )=1544.447 E(ELEC)=-22090.406 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=24.482 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.443 E(kin)=28.342 temperature=1.989 | | Etotal =102.575 grad(E)=0.593 E(BOND)=21.993 E(ANGL)=21.871 | | E(DIHE)=2.771 E(IMPR)=4.370 E(VDW )=21.243 E(ELEC)=70.794 | | E(HARM)=0.000 E(CDIH)=0.595 E(NCS )=0.000 E(NOE )=0.844 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16455.926 E(kin)=717.252 temperature=50.329 | | Etotal =-17173.178 grad(E)=10.719 E(BOND)=730.707 E(ANGL)=365.759 | | E(DIHE)=2260.835 E(IMPR)=93.268 E(VDW )=1709.434 E(ELEC)=-22359.471 | | E(HARM)=0.000 E(CDIH)=2.398 E(NCS )=0.000 E(NOE )=23.891 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16432.186 E(kin)=718.735 temperature=50.434 | | Etotal =-17150.922 grad(E)=11.087 E(BOND)=732.432 E(ANGL)=373.930 | | E(DIHE)=2258.738 E(IMPR)=95.596 E(VDW )=1645.800 E(ELEC)=-22284.932 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=24.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.833 E(kin)=10.282 temperature=0.721 | | Etotal =17.149 grad(E)=0.296 E(BOND)=16.954 E(ANGL)=8.269 | | E(DIHE)=1.710 E(IMPR)=2.248 E(VDW )=50.065 E(ELEC)=69.251 | | E(HARM)=0.000 E(CDIH)=0.629 E(NCS )=0.000 E(NOE )=1.773 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16344.133 E(kin)=739.641 temperature=51.901 | | Etotal =-17083.774 grad(E)=11.418 E(BOND)=739.671 E(ANGL)=384.805 | | E(DIHE)=2258.801 E(IMPR)=98.013 E(VDW )=1595.124 E(ELEC)=-22187.669 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=24.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.933 E(kin)=29.859 temperature=2.095 | | Etotal =99.582 grad(E)=0.574 E(BOND)=20.928 E(ANGL)=19.789 | | E(DIHE)=2.303 E(IMPR)=4.233 E(VDW )=63.616 E(ELEC)=119.849 | | E(HARM)=0.000 E(CDIH)=0.615 E(NCS )=0.000 E(NOE )=1.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16451.325 E(kin)=721.700 temperature=50.642 | | Etotal =-17173.024 grad(E)=10.883 E(BOND)=717.100 E(ANGL)=368.601 | | E(DIHE)=2259.374 E(IMPR)=97.882 E(VDW )=1668.189 E(ELEC)=-22312.939 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=25.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16455.623 E(kin)=712.258 temperature=49.979 | | Etotal =-17167.881 grad(E)=10.995 E(BOND)=729.667 E(ANGL)=370.125 | | E(DIHE)=2262.252 E(IMPR)=94.560 E(VDW )=1696.795 E(ELEC)=-22347.279 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=23.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.901 E(kin)=7.143 temperature=0.501 | | Etotal =7.616 grad(E)=0.156 E(BOND)=14.487 E(ANGL)=4.894 | | E(DIHE)=2.200 E(IMPR)=2.609 E(VDW )=9.228 E(ELEC)=18.485 | | E(HARM)=0.000 E(CDIH)=0.364 E(NCS )=0.000 E(NOE )=0.705 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16381.296 E(kin)=730.514 temperature=51.260 | | Etotal =-17111.810 grad(E)=11.277 E(BOND)=736.336 E(ANGL)=379.912 | | E(DIHE)=2259.952 E(IMPR)=96.862 E(VDW )=1629.014 E(ELEC)=-22240.872 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=24.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.038 E(kin)=27.893 temperature=1.957 | | Etotal =90.567 grad(E)=0.517 E(BOND)=19.601 E(ANGL)=17.803 | | E(DIHE)=2.792 E(IMPR)=4.107 E(VDW )=70.877 E(ELEC)=123.899 | | E(HARM)=0.000 E(CDIH)=0.625 E(NCS )=0.000 E(NOE )=1.269 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654829 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16412.877 E(kin)=711.832 temperature=49.949 | | Etotal =-17124.709 grad(E)=11.195 E(BOND)=717.913 E(ANGL)=391.306 | | E(DIHE)=2263.338 E(IMPR)=95.426 E(VDW )=1619.502 E(ELEC)=-22240.909 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=25.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16434.526 E(kin)=707.787 temperature=49.665 | | Etotal =-17142.313 grad(E)=11.063 E(BOND)=730.553 E(ANGL)=377.319 | | E(DIHE)=2262.636 E(IMPR)=94.219 E(VDW )=1618.853 E(ELEC)=-22252.749 | | E(HARM)=0.000 E(CDIH)=2.387 E(NCS )=0.000 E(NOE )=24.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.300 E(kin)=5.944 temperature=0.417 | | Etotal =15.690 grad(E)=0.104 E(BOND)=16.237 E(ANGL)=5.782 | | E(DIHE)=2.151 E(IMPR)=1.699 E(VDW )=17.267 E(ELEC)=25.825 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=1.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16394.604 E(kin)=724.832 temperature=50.861 | | Etotal =-17119.436 grad(E)=11.224 E(BOND)=734.890 E(ANGL)=379.263 | | E(DIHE)=2260.623 E(IMPR)=96.201 E(VDW )=1626.474 E(ELEC)=-22243.842 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=24.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.666 E(kin)=26.253 temperature=1.842 | | Etotal =79.924 grad(E)=0.460 E(BOND)=18.982 E(ANGL)=15.727 | | E(DIHE)=2.890 E(IMPR)=3.832 E(VDW )=62.141 E(ELEC)=108.196 | | E(HARM)=0.000 E(CDIH)=0.711 E(NCS )=0.000 E(NOE )=1.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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 4781 SELRPN: 779 atoms have been selected out of 4781 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 4781 SELRPN: 779 atoms have been selected out of 4781 SELRPN: 779 atoms have been selected out of 4781 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 SELRPN: 4781 atoms have been selected out of 4781 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 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 SELRPN: 11 atoms have been selected out of 4781 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 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 SELRPN: 9 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 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 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 SELRPN: 6 atoms have been selected out of 4781 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 96 atoms have been selected out of 4781 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 SELRPN: 101 atoms have been selected out of 4781 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4781 atoms have been selected out of 4781 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= 14343 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 velocity [A/ps] : -0.00289 0.00363 -0.01599 ang. mom. [amu A/ps] : 32559.03707 4133.35984 17338.68024 kin. ener. [Kcal/mol] : 0.07916 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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)=-16768.402 E(kin)=356.307 temperature=25.002 | | Etotal =-17124.709 grad(E)=11.195 E(BOND)=717.913 E(ANGL)=391.306 | | E(DIHE)=2263.338 E(IMPR)=95.426 E(VDW )=1619.502 E(ELEC)=-22240.909 | | E(HARM)=0.000 E(CDIH)=3.604 E(NCS )=0.000 E(NOE )=25.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17153.395 E(kin)=374.441 temperature=26.274 | | Etotal =-17527.835 grad(E)=7.756 E(BOND)=641.413 E(ANGL)=303.105 | | E(DIHE)=2256.043 E(IMPR)=77.626 E(VDW )=1667.231 E(ELEC)=-22500.427 | | E(HARM)=0.000 E(CDIH)=2.733 E(NCS )=0.000 E(NOE )=24.441 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17014.359 E(kin)=403.357 temperature=28.303 | | Etotal =-17417.715 grad(E)=8.512 E(BOND)=660.894 E(ANGL)=316.982 | | E(DIHE)=2259.566 E(IMPR)=81.160 E(VDW )=1611.099 E(ELEC)=-22372.908 | | E(HARM)=0.000 E(CDIH)=2.246 E(NCS )=0.000 E(NOE )=23.247 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.247 E(kin)=27.386 temperature=1.922 | | Etotal =95.934 grad(E)=0.723 E(BOND)=15.535 E(ANGL)=16.737 | | E(DIHE)=3.132 E(IMPR)=3.752 E(VDW )=25.843 E(ELEC)=79.033 | | E(HARM)=0.000 E(CDIH)=0.730 E(NCS )=0.000 E(NOE )=1.440 | | 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 | ------------------------------------------------------------------------------- --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17209.652 E(kin)=360.287 temperature=25.281 | | Etotal =-17569.939 grad(E)=7.360 E(BOND)=649.208 E(ANGL)=291.461 | | E(DIHE)=2258.160 E(IMPR)=75.471 E(VDW )=1717.474 E(ELEC)=-22586.948 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=22.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17187.946 E(kin)=362.756 temperature=25.455 | | Etotal =-17550.702 grad(E)=7.645 E(BOND)=644.855 E(ANGL)=295.992 | | E(DIHE)=2257.353 E(IMPR)=76.571 E(VDW )=1705.360 E(ELEC)=-22556.417 | | E(HARM)=0.000 E(CDIH)=2.138 E(NCS )=0.000 E(NOE )=23.446 | | 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)=15.653 E(kin)=8.223 temperature=0.577 | | Etotal =15.619 grad(E)=0.299 E(BOND)=7.078 E(ANGL)=6.026 | | E(DIHE)=1.238 E(IMPR)=1.522 E(VDW )=11.292 E(ELEC)=23.097 | | E(HARM)=0.000 E(CDIH)=0.330 E(NCS )=0.000 E(NOE )=0.601 | | 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)=-17101.152 E(kin)=383.057 temperature=26.879 | | Etotal =-17484.209 grad(E)=8.079 E(BOND)=652.874 E(ANGL)=306.487 | | E(DIHE)=2258.460 E(IMPR)=78.866 E(VDW )=1658.229 E(ELEC)=-22464.663 | | E(HARM)=0.000 E(CDIH)=2.192 E(NCS )=0.000 E(NOE )=23.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.536 E(kin)=28.652 temperature=2.010 | | Etotal =95.630 grad(E)=0.703 E(BOND)=14.492 E(ANGL)=16.382 | | E(DIHE)=2.626 E(IMPR)=3.669 E(VDW )=51.176 E(ELEC)=108.668 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17196.536 E(kin)=362.408 temperature=25.430 | | Etotal =-17558.943 grad(E)=7.443 E(BOND)=629.890 E(ANGL)=289.524 | | E(DIHE)=2255.847 E(IMPR)=78.838 E(VDW )=1676.700 E(ELEC)=-22515.247 | | E(HARM)=0.000 E(CDIH)=2.070 E(NCS )=0.000 E(NOE )=23.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17207.077 E(kin)=354.774 temperature=24.894 | | Etotal =-17561.851 grad(E)=7.554 E(BOND)=642.310 E(ANGL)=294.048 | | E(DIHE)=2256.524 E(IMPR)=77.051 E(VDW )=1694.046 E(ELEC)=-22551.446 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=23.308 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.879 E(kin)=6.357 temperature=0.446 | | Etotal =9.108 grad(E)=0.191 E(BOND)=6.382 E(ANGL)=4.555 | | E(DIHE)=1.555 E(IMPR)=1.449 E(VDW )=17.748 E(ELEC)=25.734 | | E(HARM)=0.000 E(CDIH)=0.238 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17136.460 E(kin)=373.629 temperature=26.217 | | Etotal =-17510.090 grad(E)=7.904 E(BOND)=649.353 E(ANGL)=302.341 | | E(DIHE)=2257.814 E(IMPR)=78.261 E(VDW )=1670.168 E(ELEC)=-22493.591 | | E(HARM)=0.000 E(CDIH)=2.231 E(NCS )=0.000 E(NOE )=23.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.412 E(kin)=27.175 temperature=1.907 | | Etotal =86.394 grad(E)=0.634 E(BOND)=13.357 E(ANGL)=14.840 | | E(DIHE)=2.497 E(IMPR)=3.226 E(VDW )=46.217 E(ELEC)=98.828 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=1.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17164.016 E(kin)=348.229 temperature=24.435 | | Etotal =-17512.245 grad(E)=7.980 E(BOND)=644.195 E(ANGL)=307.643 | | E(DIHE)=2258.134 E(IMPR)=77.015 E(VDW )=1682.725 E(ELEC)=-22507.710 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=23.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17179.973 E(kin)=352.156 temperature=24.711 | | Etotal =-17532.128 grad(E)=7.702 E(BOND)=644.730 E(ANGL)=295.298 | | E(DIHE)=2257.232 E(IMPR)=78.232 E(VDW )=1663.410 E(ELEC)=-22496.953 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=23.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.726 E(kin)=4.522 temperature=0.317 | | Etotal =11.371 grad(E)=0.153 E(BOND)=4.697 E(ANGL)=4.604 | | E(DIHE)=1.186 E(IMPR)=1.998 E(VDW )=8.620 E(ELEC)=10.226 | | E(HARM)=0.000 E(CDIH)=0.271 E(NCS )=0.000 E(NOE )=0.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17147.339 E(kin)=368.261 temperature=25.841 | | Etotal =-17515.599 grad(E)=7.853 E(BOND)=648.197 E(ANGL)=300.580 | | E(DIHE)=2257.669 E(IMPR)=78.254 E(VDW )=1668.479 E(ELEC)=-22494.431 | | E(HARM)=0.000 E(CDIH)=2.251 E(NCS )=0.000 E(NOE )=23.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.606 E(kin)=25.406 temperature=1.783 | | Etotal =75.640 grad(E)=0.562 E(BOND)=11.972 E(ANGL)=13.407 | | E(DIHE)=2.256 E(IMPR)=2.967 E(VDW )=40.363 E(ELEC)=85.752 | | E(HARM)=0.000 E(CDIH)=0.445 E(NCS )=0.000 E(NOE )=0.995 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 1.58128 1.42483 21.81263 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= 14343 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17512.245 grad(E)=7.980 E(BOND)=644.195 E(ANGL)=307.643 | | E(DIHE)=2258.134 E(IMPR)=77.015 E(VDW )=1682.725 E(ELEC)=-22507.710 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=23.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17520.082 grad(E)=7.694 E(BOND)=640.627 E(ANGL)=304.185 | | E(DIHE)=2258.118 E(IMPR)=76.443 E(VDW )=1682.614 E(ELEC)=-22507.818 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=23.896 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17577.667 grad(E)=5.327 E(BOND)=613.620 E(ANGL)=279.450 | | E(DIHE)=2258.017 E(IMPR)=72.548 E(VDW )=1681.714 E(ELEC)=-22508.783 | | E(HARM)=0.000 E(CDIH)=1.947 E(NCS )=0.000 E(NOE )=23.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17623.019 grad(E)=4.219 E(BOND)=587.279 E(ANGL)=264.366 | | E(DIHE)=2258.051 E(IMPR)=71.470 E(VDW )=1680.464 E(ELEC)=-22510.697 | | E(HARM)=0.000 E(CDIH)=2.357 E(NCS )=0.000 E(NOE )=23.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17643.228 grad(E)=6.104 E(BOND)=569.596 E(ANGL)=257.179 | | E(DIHE)=2257.811 E(IMPR)=80.169 E(VDW )=1678.770 E(ELEC)=-22512.248 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=23.491 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17645.998 grad(E)=4.403 E(BOND)=572.623 E(ANGL)=258.584 | | E(DIHE)=2257.852 E(IMPR)=72.003 E(VDW )=1679.171 E(ELEC)=-22511.847 | | E(HARM)=0.000 E(CDIH)=2.076 E(NCS )=0.000 E(NOE )=23.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17673.624 grad(E)=2.207 E(BOND)=563.474 E(ANGL)=251.572 | | E(DIHE)=2257.533 E(IMPR)=65.517 E(VDW )=1677.179 E(ELEC)=-22514.081 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=23.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17674.792 grad(E)=2.531 E(BOND)=563.697 E(ANGL)=251.012 | | E(DIHE)=2257.473 E(IMPR)=65.838 E(VDW )=1676.735 E(ELEC)=-22514.649 | | E(HARM)=0.000 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=23.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.297 grad(E)=2.596 E(BOND)=562.000 E(ANGL)=247.147 | | E(DIHE)=2257.232 E(IMPR)=65.914 E(VDW )=1675.037 E(ELEC)=-22517.851 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=23.172 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17685.413 grad(E)=2.884 E(BOND)=562.005 E(ANGL)=246.818 | | E(DIHE)=2257.220 E(IMPR)=66.670 E(VDW )=1674.847 E(ELEC)=-22518.225 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=23.161 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.163 grad(E)=2.429 E(BOND)=561.553 E(ANGL)=242.775 | | E(DIHE)=2257.221 E(IMPR)=65.618 E(VDW )=1672.420 E(ELEC)=-22523.259 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=23.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17698.698 grad(E)=2.951 E(BOND)=562.125 E(ANGL)=242.172 | | E(DIHE)=2257.234 E(IMPR)=66.845 E(VDW )=1671.848 E(ELEC)=-22524.519 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=23.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17712.079 grad(E)=2.671 E(BOND)=562.789 E(ANGL)=239.284 | | E(DIHE)=2257.505 E(IMPR)=65.949 E(VDW )=1668.976 E(ELEC)=-22531.762 | | E(HARM)=0.000 E(CDIH)=2.176 E(NCS )=0.000 E(NOE )=23.004 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17712.080 grad(E)=2.689 E(BOND)=562.815 E(ANGL)=239.278 | | E(DIHE)=2257.508 E(IMPR)=65.996 E(VDW )=1668.957 E(ELEC)=-22531.813 | | E(HARM)=0.000 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=23.004 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17722.410 grad(E)=2.675 E(BOND)=563.011 E(ANGL)=237.945 | | E(DIHE)=2257.506 E(IMPR)=66.047 E(VDW )=1666.686 E(ELEC)=-22538.469 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=22.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17722.460 grad(E)=2.496 E(BOND)=562.838 E(ANGL)=237.936 | | E(DIHE)=2257.503 E(IMPR)=65.608 E(VDW )=1666.820 E(ELEC)=-22538.039 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=22.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17734.962 grad(E)=1.766 E(BOND)=562.756 E(ANGL)=236.010 | | E(DIHE)=2256.884 E(IMPR)=63.521 E(VDW )=1665.185 E(ELEC)=-22544.164 | | E(HARM)=0.000 E(CDIH)=1.893 E(NCS )=0.000 E(NOE )=22.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17737.306 grad(E)=2.422 E(BOND)=564.591 E(ANGL)=235.863 | | E(DIHE)=2256.598 E(IMPR)=64.644 E(VDW )=1664.300 E(ELEC)=-22548.172 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=22.949 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17752.766 grad(E)=2.215 E(BOND)=564.780 E(ANGL)=233.028 | | E(DIHE)=2257.078 E(IMPR)=64.643 E(VDW )=1662.054 E(ELEC)=-22559.619 | | E(HARM)=0.000 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=22.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17752.941 grad(E)=2.460 E(BOND)=565.368 E(ANGL)=233.103 | | E(DIHE)=2257.167 E(IMPR)=65.188 E(VDW )=1661.855 E(ELEC)=-22560.964 | | E(HARM)=0.000 E(CDIH)=2.477 E(NCS )=0.000 E(NOE )=22.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17757.648 grad(E)=4.623 E(BOND)=567.344 E(ANGL)=232.640 | | E(DIHE)=2256.517 E(IMPR)=73.547 E(VDW )=1660.791 E(ELEC)=-22573.340 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=22.869 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17762.144 grad(E)=2.527 E(BOND)=565.068 E(ANGL)=232.181 | | E(DIHE)=2256.760 E(IMPR)=66.073 E(VDW )=1661.059 E(ELEC)=-22568.267 | | E(HARM)=0.000 E(CDIH)=2.124 E(NCS )=0.000 E(NOE )=22.858 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.353 grad(E)=1.836 E(BOND)=565.975 E(ANGL)=231.746 | | E(DIHE)=2256.013 E(IMPR)=65.301 E(VDW )=1660.842 E(ELEC)=-22574.930 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=22.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.450 grad(E)=1.641 E(BOND)=565.619 E(ANGL)=231.640 | | E(DIHE)=2256.075 E(IMPR)=64.948 E(VDW )=1660.839 E(ELEC)=-22574.285 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=22.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.326 grad(E)=1.325 E(BOND)=564.757 E(ANGL)=230.699 | | E(DIHE)=2255.879 E(IMPR)=64.294 E(VDW )=1660.752 E(ELEC)=-22576.471 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=22.859 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17776.206 grad(E)=1.903 E(BOND)=564.807 E(ANGL)=230.467 | | E(DIHE)=2255.774 E(IMPR)=65.020 E(VDW )=1660.745 E(ELEC)=-22577.870 | | E(HARM)=0.000 E(CDIH)=1.997 E(NCS )=0.000 E(NOE )=22.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.135 grad(E)=2.003 E(BOND)=564.059 E(ANGL)=229.768 | | E(DIHE)=2255.560 E(IMPR)=64.827 E(VDW )=1660.495 E(ELEC)=-22581.830 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=22.806 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17782.141 grad(E)=2.064 E(BOND)=564.070 E(ANGL)=229.771 | | E(DIHE)=2255.554 E(IMPR)=64.934 E(VDW )=1660.492 E(ELEC)=-22581.951 | | E(HARM)=0.000 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=22.805 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17789.452 grad(E)=1.700 E(BOND)=562.631 E(ANGL)=229.771 | | E(DIHE)=2255.272 E(IMPR)=64.135 E(VDW )=1660.520 E(ELEC)=-22586.524 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=22.762 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17789.869 grad(E)=2.125 E(BOND)=562.644 E(ANGL)=230.094 | | E(DIHE)=2255.205 E(IMPR)=64.795 E(VDW )=1660.590 E(ELEC)=-22587.902 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=22.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17793.685 grad(E)=2.849 E(BOND)=561.754 E(ANGL)=231.299 | | E(DIHE)=2254.919 E(IMPR)=66.306 E(VDW )=1661.489 E(ELEC)=-22593.972 | | E(HARM)=0.000 E(CDIH)=1.809 E(NCS )=0.000 E(NOE )=22.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17794.997 grad(E)=1.754 E(BOND)=561.583 E(ANGL)=230.625 | | E(DIHE)=2255.004 E(IMPR)=64.038 E(VDW )=1661.125 E(ELEC)=-22591.939 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=22.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17799.749 grad(E)=1.042 E(BOND)=560.622 E(ANGL)=230.156 | | E(DIHE)=2254.849 E(IMPR)=63.102 E(VDW )=1661.834 E(ELEC)=-22594.833 | | E(HARM)=0.000 E(CDIH)=1.808 E(NCS )=0.000 E(NOE )=22.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17800.450 grad(E)=1.293 E(BOND)=560.758 E(ANGL)=230.281 | | E(DIHE)=2254.782 E(IMPR)=63.365 E(VDW )=1662.286 E(ELEC)=-22596.447 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=22.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17804.366 grad(E)=1.102 E(BOND)=560.586 E(ANGL)=229.078 | | E(DIHE)=2254.509 E(IMPR)=63.135 E(VDW )=1662.880 E(ELEC)=-22599.214 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=22.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17804.821 grad(E)=1.504 E(BOND)=560.859 E(ANGL)=228.749 | | E(DIHE)=2254.389 E(IMPR)=63.765 E(VDW )=1663.198 E(ELEC)=-22600.528 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=22.694 | | 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= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17809.359 grad(E)=1.731 E(BOND)=561.541 E(ANGL)=227.839 | | E(DIHE)=2254.210 E(IMPR)=63.981 E(VDW )=1664.256 E(ELEC)=-22605.848 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=22.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17809.365 grad(E)=1.799 E(BOND)=561.607 E(ANGL)=227.829 | | E(DIHE)=2254.204 E(IMPR)=64.090 E(VDW )=1664.303 E(ELEC)=-22606.059 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=22.718 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17814.097 grad(E)=1.428 E(BOND)=563.023 E(ANGL)=227.797 | | E(DIHE)=2254.182 E(IMPR)=63.499 E(VDW )=1665.721 E(ELEC)=-22612.880 | | E(HARM)=0.000 E(CDIH)=1.792 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17814.105 grad(E)=1.487 E(BOND)=563.126 E(ANGL)=227.822 | | E(DIHE)=2254.182 E(IMPR)=63.587 E(VDW )=1665.787 E(ELEC)=-22613.168 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=22.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17818.467 grad(E)=1.136 E(BOND)=563.350 E(ANGL)=227.677 | | E(DIHE)=2254.046 E(IMPR)=63.303 E(VDW )=1667.162 E(ELEC)=-22618.571 | | E(HARM)=0.000 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=22.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17819.046 grad(E)=1.546 E(BOND)=563.998 E(ANGL)=227.918 | | E(DIHE)=2253.988 E(IMPR)=63.883 E(VDW )=1667.938 E(ELEC)=-22621.374 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=22.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17821.768 grad(E)=2.202 E(BOND)=565.488 E(ANGL)=227.300 | | E(DIHE)=2253.671 E(IMPR)=65.279 E(VDW )=1670.427 E(ELEC)=-22628.745 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=22.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17822.455 grad(E)=1.446 E(BOND)=564.751 E(ANGL)=227.312 | | E(DIHE)=2253.761 E(IMPR)=63.836 E(VDW )=1669.616 E(ELEC)=-22626.469 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=22.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17826.286 grad(E)=1.150 E(BOND)=564.736 E(ANGL)=226.093 | | E(DIHE)=2253.778 E(IMPR)=63.305 E(VDW )=1671.216 E(ELEC)=-22630.113 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=22.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17826.608 grad(E)=1.492 E(BOND)=565.088 E(ANGL)=225.834 | | E(DIHE)=2253.794 E(IMPR)=63.610 E(VDW )=1671.871 E(ELEC)=-22631.511 | | E(HARM)=0.000 E(CDIH)=1.994 E(NCS )=0.000 E(NOE )=22.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17828.375 grad(E)=2.378 E(BOND)=565.555 E(ANGL)=225.080 | | E(DIHE)=2253.852 E(IMPR)=64.776 E(VDW )=1674.578 E(ELEC)=-22636.753 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=22.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17829.245 grad(E)=1.409 E(BOND)=565.147 E(ANGL)=225.202 | | E(DIHE)=2253.824 E(IMPR)=63.282 E(VDW )=1673.558 E(ELEC)=-22634.847 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=22.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17832.270 grad(E)=0.916 E(BOND)=564.886 E(ANGL)=225.103 | | E(DIHE)=2253.692 E(IMPR)=62.760 E(VDW )=1675.298 E(ELEC)=-22638.468 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17832.557 grad(E)=1.155 E(BOND)=565.044 E(ANGL)=225.236 | | E(DIHE)=2253.647 E(IMPR)=63.012 E(VDW )=1676.052 E(ELEC)=-22639.973 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=22.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17835.640 grad(E)=0.867 E(BOND)=564.756 E(ANGL)=225.661 | | E(DIHE)=2253.380 E(IMPR)=62.641 E(VDW )=1677.487 E(ELEC)=-22643.954 | | E(HARM)=0.000 E(CDIH)=1.888 E(NCS )=0.000 E(NOE )=22.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17836.156 grad(E)=1.206 E(BOND)=564.984 E(ANGL)=226.182 | | E(DIHE)=2253.242 E(IMPR)=63.027 E(VDW )=1678.404 E(ELEC)=-22646.372 | | E(HARM)=0.000 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=22.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17839.459 grad(E)=1.452 E(BOND)=564.122 E(ANGL)=225.886 | | E(DIHE)=2253.359 E(IMPR)=63.334 E(VDW )=1680.752 E(ELEC)=-22651.200 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=22.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17839.481 grad(E)=1.340 E(BOND)=564.111 E(ANGL)=225.858 | | E(DIHE)=2253.347 E(IMPR)=63.184 E(VDW )=1680.567 E(ELEC)=-22650.838 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=22.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17841.165 grad(E)=1.797 E(BOND)=562.909 E(ANGL)=225.414 | | E(DIHE)=2253.370 E(IMPR)=63.856 E(VDW )=1682.883 E(ELEC)=-22653.766 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=22.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17841.709 grad(E)=1.118 E(BOND)=563.106 E(ANGL)=225.435 | | E(DIHE)=2253.356 E(IMPR)=62.896 E(VDW )=1682.094 E(ELEC)=-22652.801 | | E(HARM)=0.000 E(CDIH)=1.954 E(NCS )=0.000 E(NOE )=22.251 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17843.825 grad(E)=0.761 E(BOND)=562.138 E(ANGL)=225.008 | | E(DIHE)=2253.271 E(IMPR)=62.591 E(VDW )=1683.077 E(ELEC)=-22654.055 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=22.212 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17844.165 grad(E)=1.011 E(BOND)=561.866 E(ANGL)=224.936 | | E(DIHE)=2253.234 E(IMPR)=62.774 E(VDW )=1683.682 E(ELEC)=-22654.795 | | E(HARM)=0.000 E(CDIH)=1.949 E(NCS )=0.000 E(NOE )=22.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17845.804 grad(E)=1.296 E(BOND)=562.297 E(ANGL)=224.890 | | E(DIHE)=2253.136 E(IMPR)=63.233 E(VDW )=1684.582 E(ELEC)=-22658.045 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=22.166 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17845.865 grad(E)=1.078 E(BOND)=562.170 E(ANGL)=224.856 | | E(DIHE)=2253.150 E(IMPR)=62.948 E(VDW )=1684.433 E(ELEC)=-22657.529 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=22.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17847.905 grad(E)=0.813 E(BOND)=563.356 E(ANGL)=224.855 | | E(DIHE)=2253.069 E(IMPR)=62.812 E(VDW )=1685.009 E(ELEC)=-22661.102 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=22.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-17847.990 grad(E)=0.978 E(BOND)=563.776 E(ANGL)=224.935 | | E(DIHE)=2253.053 E(IMPR)=62.977 E(VDW )=1685.163 E(ELEC)=-22661.996 | | E(HARM)=0.000 E(CDIH)=1.940 E(NCS )=0.000 E(NOE )=22.161 | | 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= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-17850.116 grad(E)=1.007 E(BOND)=564.255 E(ANGL)=224.697 | | E(DIHE)=2252.862 E(IMPR)=63.155 E(VDW )=1685.735 E(ELEC)=-22664.896 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=22.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17850.216 grad(E)=1.249 E(BOND)=564.492 E(ANGL)=224.712 | | E(DIHE)=2252.815 E(IMPR)=63.464 E(VDW )=1685.901 E(ELEC)=-22665.674 | | E(HARM)=0.000 E(CDIH)=1.913 E(NCS )=0.000 E(NOE )=22.161 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17851.722 grad(E)=1.396 E(BOND)=564.902 E(ANGL)=224.588 | | E(DIHE)=2252.606 E(IMPR)=63.887 E(VDW )=1686.875 E(ELEC)=-22668.670 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=22.200 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-17851.898 grad(E)=1.010 E(BOND)=564.709 E(ANGL)=224.553 | | E(DIHE)=2252.654 E(IMPR)=63.420 E(VDW )=1686.626 E(ELEC)=-22667.940 | | E(HARM)=0.000 E(CDIH)=1.891 E(NCS )=0.000 E(NOE )=22.189 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17853.513 grad(E)=0.688 E(BOND)=564.488 E(ANGL)=224.217 | | E(DIHE)=2252.598 E(IMPR)=63.206 E(VDW )=1687.184 E(ELEC)=-22669.304 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=22.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17853.972 grad(E)=0.937 E(BOND)=564.572 E(ANGL)=224.107 | | E(DIHE)=2252.560 E(IMPR)=63.473 E(VDW )=1687.708 E(ELEC)=-22670.513 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=22.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17855.427 grad(E)=1.261 E(BOND)=565.038 E(ANGL)=223.949 | | E(DIHE)=2252.548 E(IMPR)=63.739 E(VDW )=1688.768 E(ELEC)=-22673.729 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=22.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17855.476 grad(E)=1.060 E(BOND)=564.910 E(ANGL)=223.938 | | E(DIHE)=2252.548 E(IMPR)=63.531 E(VDW )=1688.600 E(ELEC)=-22673.239 | | E(HARM)=0.000 E(CDIH)=1.898 E(NCS )=0.000 E(NOE )=22.337 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17857.179 grad(E)=0.796 E(BOND)=565.211 E(ANGL)=224.072 | | E(DIHE)=2252.546 E(IMPR)=63.260 E(VDW )=1689.545 E(ELEC)=-22676.172 | | E(HARM)=0.000 E(CDIH)=1.959 E(NCS )=0.000 E(NOE )=22.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17857.210 grad(E)=0.905 E(BOND)=565.309 E(ANGL)=224.129 | | E(DIHE)=2252.548 E(IMPR)=63.348 E(VDW )=1689.696 E(ELEC)=-22676.621 | | E(HARM)=0.000 E(CDIH)=1.970 E(NCS )=0.000 E(NOE )=22.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17858.840 grad(E)=0.722 E(BOND)=564.787 E(ANGL)=224.148 | | E(DIHE)=2252.470 E(IMPR)=63.172 E(VDW )=1690.605 E(ELEC)=-22678.418 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=22.444 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17859.004 grad(E)=0.955 E(BOND)=564.716 E(ANGL)=224.252 | | E(DIHE)=2252.441 E(IMPR)=63.354 E(VDW )=1691.015 E(ELEC)=-22679.195 | | E(HARM)=0.000 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17860.277 grad(E)=1.199 E(BOND)=563.761 E(ANGL)=224.078 | | E(DIHE)=2252.400 E(IMPR)=63.415 E(VDW )=1692.344 E(ELEC)=-22680.639 | | E(HARM)=0.000 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=22.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17860.394 grad(E)=0.904 E(BOND)=563.900 E(ANGL)=224.069 | | E(DIHE)=2252.407 E(IMPR)=63.138 E(VDW )=1692.034 E(ELEC)=-22680.315 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=22.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17862.042 grad(E)=0.618 E(BOND)=563.146 E(ANGL)=223.556 | | E(DIHE)=2252.439 E(IMPR)=62.916 E(VDW )=1692.798 E(ELEC)=-22681.251 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=22.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-17862.237 grad(E)=0.805 E(BOND)=562.971 E(ANGL)=223.434 | | E(DIHE)=2252.461 E(IMPR)=63.051 E(VDW )=1693.187 E(ELEC)=-22681.699 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=22.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17863.790 grad(E)=0.835 E(BOND)=562.934 E(ANGL)=223.228 | | E(DIHE)=2252.498 E(IMPR)=63.000 E(VDW )=1694.127 E(ELEC)=-22684.025 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=22.447 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17863.796 grad(E)=0.888 E(BOND)=562.959 E(ANGL)=223.232 | | E(DIHE)=2252.501 E(IMPR)=63.042 E(VDW )=1694.192 E(ELEC)=-22684.177 | | E(HARM)=0.000 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17864.204 grad(E)=1.609 E(BOND)=563.702 E(ANGL)=223.326 | | E(DIHE)=2252.499 E(IMPR)=63.707 E(VDW )=1695.477 E(ELEC)=-22687.387 | | E(HARM)=0.000 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=22.412 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17864.692 grad(E)=0.849 E(BOND)=563.287 E(ANGL)=223.213 | | E(DIHE)=2252.497 E(IMPR)=62.955 E(VDW )=1694.919 E(ELEC)=-22686.026 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=22.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17865.812 grad(E)=0.577 E(BOND)=563.565 E(ANGL)=223.160 | | E(DIHE)=2252.449 E(IMPR)=62.780 E(VDW )=1695.639 E(ELEC)=-22687.775 | | E(HARM)=0.000 E(CDIH)=1.967 E(NCS )=0.000 E(NOE )=22.403 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17865.971 grad(E)=0.762 E(BOND)=563.837 E(ANGL)=223.214 | | E(DIHE)=2252.426 E(IMPR)=62.913 E(VDW )=1696.044 E(ELEC)=-22688.729 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=22.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17867.124 grad(E)=0.791 E(BOND)=564.150 E(ANGL)=222.972 | | E(DIHE)=2252.329 E(IMPR)=62.817 E(VDW )=1696.940 E(ELEC)=-22690.619 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=22.379 | | 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= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17867.140 grad(E)=0.891 E(BOND)=564.223 E(ANGL)=222.961 | | E(DIHE)=2252.317 E(IMPR)=62.884 E(VDW )=1697.063 E(ELEC)=-22690.871 | | E(HARM)=0.000 E(CDIH)=1.906 E(NCS )=0.000 E(NOE )=22.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17868.265 grad(E)=0.835 E(BOND)=564.622 E(ANGL)=222.779 | | E(DIHE)=2252.151 E(IMPR)=62.821 E(VDW )=1698.100 E(ELEC)=-22693.088 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=22.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17868.267 grad(E)=0.805 E(BOND)=564.600 E(ANGL)=222.780 | | E(DIHE)=2252.157 E(IMPR)=62.798 E(VDW )=1698.062 E(ELEC)=-22693.009 | | E(HARM)=0.000 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=22.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17869.472 grad(E)=0.601 E(BOND)=564.681 E(ANGL)=222.934 | | E(DIHE)=2252.011 E(IMPR)=62.576 E(VDW )=1698.973 E(ELEC)=-22695.042 | | E(HARM)=0.000 E(CDIH)=2.009 E(NCS )=0.000 E(NOE )=22.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-17869.588 grad(E)=0.786 E(BOND)=564.816 E(ANGL)=223.073 | | E(DIHE)=2251.953 E(IMPR)=62.678 E(VDW )=1699.368 E(ELEC)=-22695.897 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-17870.506 grad(E)=1.013 E(BOND)=565.181 E(ANGL)=223.545 | | E(DIHE)=2251.984 E(IMPR)=62.875 E(VDW )=1700.738 E(ELEC)=-22699.173 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=22.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-17870.576 grad(E)=0.784 E(BOND)=565.054 E(ANGL)=223.410 | | E(DIHE)=2251.976 E(IMPR)=62.667 E(VDW )=1700.444 E(ELEC)=-22698.486 | | E(HARM)=0.000 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=22.410 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17871.711 grad(E)=0.605 E(BOND)=565.372 E(ANGL)=223.470 | | E(DIHE)=2251.967 E(IMPR)=62.585 E(VDW )=1701.652 E(ELEC)=-22701.077 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=22.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17871.738 grad(E)=0.699 E(BOND)=565.478 E(ANGL)=223.510 | | E(DIHE)=2251.966 E(IMPR)=62.659 E(VDW )=1701.874 E(ELEC)=-22701.542 | | E(HARM)=0.000 E(CDIH)=1.876 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-17872.888 grad(E)=0.640 E(BOND)=565.466 E(ANGL)=222.940 | | E(DIHE)=2251.978 E(IMPR)=62.563 E(VDW )=1703.104 E(ELEC)=-22703.370 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=22.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17872.961 grad(E)=0.816 E(BOND)=565.549 E(ANGL)=222.809 | | E(DIHE)=2251.984 E(IMPR)=62.671 E(VDW )=1703.512 E(ELEC)=-22703.961 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=22.467 | | 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= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17873.704 grad(E)=1.196 E(BOND)=565.268 E(ANGL)=222.434 | | E(DIHE)=2251.965 E(IMPR)=62.906 E(VDW )=1705.338 E(ELEC)=-22706.191 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=22.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-17873.840 grad(E)=0.829 E(BOND)=565.292 E(ANGL)=222.504 | | E(DIHE)=2251.969 E(IMPR)=62.600 E(VDW )=1704.815 E(ELEC)=-22705.563 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=22.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17874.945 grad(E)=0.592 E(BOND)=564.785 E(ANGL)=222.515 | | E(DIHE)=2251.977 E(IMPR)=62.397 E(VDW )=1706.199 E(ELEC)=-22707.301 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=22.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-17875.024 grad(E)=0.745 E(BOND)=564.693 E(ANGL)=222.569 | | E(DIHE)=2251.983 E(IMPR)=62.480 E(VDW )=1706.690 E(ELEC)=-22707.904 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=22.507 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17875.904 grad(E)=0.848 E(BOND)=564.536 E(ANGL)=222.839 | | E(DIHE)=2252.062 E(IMPR)=62.400 E(VDW )=1708.328 E(ELEC)=-22710.499 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=22.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17875.909 grad(E)=0.789 E(BOND)=564.535 E(ANGL)=222.812 | | E(DIHE)=2252.056 E(IMPR)=62.364 E(VDW )=1708.215 E(ELEC)=-22710.322 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=22.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17876.764 grad(E)=0.719 E(BOND)=564.657 E(ANGL)=222.958 | | E(DIHE)=2252.074 E(IMPR)=62.341 E(VDW )=1709.727 E(ELEC)=-22713.013 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17876.765 grad(E)=0.695 E(BOND)=564.647 E(ANGL)=222.949 | | E(DIHE)=2252.073 E(IMPR)=62.324 E(VDW )=1709.677 E(ELEC)=-22712.925 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=22.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17877.649 grad(E)=0.509 E(BOND)=564.731 E(ANGL)=222.711 | | E(DIHE)=2252.037 E(IMPR)=62.160 E(VDW )=1710.824 E(ELEC)=-22714.698 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=22.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17877.760 grad(E)=0.679 E(BOND)=564.865 E(ANGL)=222.648 | | E(DIHE)=2252.022 E(IMPR)=62.243 E(VDW )=1711.409 E(ELEC)=-22715.586 | | E(HARM)=0.000 E(CDIH)=2.031 E(NCS )=0.000 E(NOE )=22.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17878.531 grad(E)=0.860 E(BOND)=564.911 E(ANGL)=222.199 | | E(DIHE)=2251.992 E(IMPR)=62.308 E(VDW )=1713.095 E(ELEC)=-22717.648 | | E(HARM)=0.000 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=22.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17878.558 grad(E)=0.720 E(BOND)=564.874 E(ANGL)=222.249 | | E(DIHE)=2251.996 E(IMPR)=62.207 E(VDW )=1712.832 E(ELEC)=-22717.330 | | E(HARM)=0.000 E(CDIH)=1.988 E(NCS )=0.000 E(NOE )=22.627 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17879.524 grad(E)=0.507 E(BOND)=564.902 E(ANGL)=221.996 | | E(DIHE)=2251.943 E(IMPR)=62.164 E(VDW )=1714.203 E(ELEC)=-22719.264 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=22.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17879.570 grad(E)=0.614 E(BOND)=564.970 E(ANGL)=221.968 | | E(DIHE)=2251.930 E(IMPR)=62.256 E(VDW )=1714.578 E(ELEC)=-22719.784 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-17880.540 grad(E)=0.497 E(BOND)=565.306 E(ANGL)=222.058 | | E(DIHE)=2251.819 E(IMPR)=62.293 E(VDW )=1715.747 E(ELEC)=-22722.344 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=22.659 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17880.665 grad(E)=0.678 E(BOND)=565.609 E(ANGL)=222.190 | | E(DIHE)=2251.766 E(IMPR)=62.434 E(VDW )=1716.353 E(ELEC)=-22723.642 | | E(HARM)=0.000 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=22.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17880.933 grad(E)=1.436 E(BOND)=566.120 E(ANGL)=222.711 | | E(DIHE)=2251.521 E(IMPR)=63.199 E(VDW )=1718.068 E(ELEC)=-22727.187 | | E(HARM)=0.000 E(CDIH)=1.982 E(NCS )=0.000 E(NOE )=22.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17881.289 grad(E)=0.766 E(BOND)=565.833 E(ANGL)=222.445 | | E(DIHE)=2251.625 E(IMPR)=62.522 E(VDW )=1717.323 E(ELEC)=-22725.665 | | E(HARM)=0.000 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=22.659 | | 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= 115 ------ stepsize= 0.0001 ----------------------- | Etotal =-17882.131 grad(E)=0.491 E(BOND)=565.871 E(ANGL)=222.663 | | E(DIHE)=2251.505 E(IMPR)=62.447 E(VDW )=1718.220 E(ELEC)=-22727.410 | | E(HARM)=0.000 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=22.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-17882.250 grad(E)=0.630 E(BOND)=565.993 E(ANGL)=222.846 | | E(DIHE)=2251.443 E(IMPR)=62.557 E(VDW )=1718.715 E(ELEC)=-22728.352 | | E(HARM)=0.000 E(CDIH)=1.933 E(NCS )=0.000 E(NOE )=22.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17883.009 grad(E)=0.616 E(BOND)=565.847 E(ANGL)=222.909 | | E(DIHE)=2251.434 E(IMPR)=62.491 E(VDW )=1719.617 E(ELEC)=-22729.820 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=22.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17883.033 grad(E)=0.732 E(BOND)=565.848 E(ANGL)=222.941 | | E(DIHE)=2251.433 E(IMPR)=62.555 E(VDW )=1719.810 E(ELEC)=-22730.128 | | E(HARM)=0.000 E(CDIH)=1.928 E(NCS )=0.000 E(NOE )=22.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17883.729 grad(E)=0.714 E(BOND)=565.837 E(ANGL)=223.029 | | E(DIHE)=2251.397 E(IMPR)=62.504 E(VDW )=1720.876 E(ELEC)=-22731.868 | | E(HARM)=0.000 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=22.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17883.738 grad(E)=0.639 E(BOND)=565.822 E(ANGL)=223.009 | | E(DIHE)=2251.400 E(IMPR)=62.462 E(VDW )=1720.769 E(ELEC)=-22731.696 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=22.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17884.483 grad(E)=0.464 E(BOND)=565.909 E(ANGL)=223.003 | | E(DIHE)=2251.339 E(IMPR)=62.445 E(VDW )=1721.485 E(ELEC)=-22733.153 | | E(HARM)=0.000 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=22.572 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17884.644 grad(E)=0.643 E(BOND)=566.083 E(ANGL)=223.068 | | E(DIHE)=2251.300 E(IMPR)=62.610 E(VDW )=1722.017 E(ELEC)=-22734.210 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=22.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17885.458 grad(E)=0.793 E(BOND)=566.021 E(ANGL)=223.346 | | E(DIHE)=2251.271 E(IMPR)=62.690 E(VDW )=1723.264 E(ELEC)=-22736.525 | | E(HARM)=0.000 E(CDIH)=1.862 E(NCS )=0.000 E(NOE )=22.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17885.466 grad(E)=0.717 E(BOND)=566.007 E(ANGL)=223.308 | | E(DIHE)=2251.273 E(IMPR)=62.635 E(VDW )=1723.147 E(ELEC)=-22736.312 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=22.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17886.316 grad(E)=0.590 E(BOND)=565.718 E(ANGL)=223.494 | | E(DIHE)=2251.149 E(IMPR)=62.480 E(VDW )=1724.370 E(ELEC)=-22738.036 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=22.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17886.317 grad(E)=0.609 E(BOND)=565.715 E(ANGL)=223.504 | | E(DIHE)=2251.145 E(IMPR)=62.490 E(VDW )=1724.413 E(ELEC)=-22738.095 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=22.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17887.076 grad(E)=0.521 E(BOND)=565.330 E(ANGL)=223.363 | | E(DIHE)=2250.972 E(IMPR)=62.461 E(VDW )=1725.308 E(ELEC)=-22739.049 | | E(HARM)=0.000 E(CDIH)=1.895 E(NCS )=0.000 E(NOE )=22.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17887.115 grad(E)=0.645 E(BOND)=565.274 E(ANGL)=223.356 | | E(DIHE)=2250.925 E(IMPR)=62.529 E(VDW )=1725.566 E(ELEC)=-22739.317 | | E(HARM)=0.000 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=22.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17887.413 grad(E)=1.091 E(BOND)=565.420 E(ANGL)=223.234 | | E(DIHE)=2250.887 E(IMPR)=62.862 E(VDW )=1726.716 E(ELEC)=-22741.056 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=22.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-17887.605 grad(E)=0.625 E(BOND)=565.316 E(ANGL)=223.253 | | E(DIHE)=2250.901 E(IMPR)=62.511 E(VDW )=1726.269 E(ELEC)=-22740.388 | | E(HARM)=0.000 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=22.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17888.254 grad(E)=0.430 E(BOND)=565.597 E(ANGL)=223.223 | | E(DIHE)=2250.950 E(IMPR)=62.387 E(VDW )=1726.889 E(ELEC)=-22741.779 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=22.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17888.381 grad(E)=0.578 E(BOND)=565.889 E(ANGL)=223.266 | | E(DIHE)=2250.988 E(IMPR)=62.429 E(VDW )=1727.315 E(ELEC)=-22742.719 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=22.623 | | 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= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17888.906 grad(E)=0.823 E(BOND)=566.307 E(ANGL)=223.399 | | E(DIHE)=2250.964 E(IMPR)=62.532 E(VDW )=1728.156 E(ELEC)=-22744.694 | | E(HARM)=0.000 E(CDIH)=1.832 E(NCS )=0.000 E(NOE )=22.597 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17888.929 grad(E)=0.677 E(BOND)=566.215 E(ANGL)=223.363 | | E(DIHE)=2250.967 E(IMPR)=62.441 E(VDW )=1728.011 E(ELEC)=-22744.358 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=22.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17889.576 grad(E)=0.483 E(BOND)=566.474 E(ANGL)=223.350 | | E(DIHE)=2250.970 E(IMPR)=62.362 E(VDW )=1728.610 E(ELEC)=-22745.764 | | E(HARM)=0.000 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=22.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-17889.598 grad(E)=0.570 E(BOND)=566.563 E(ANGL)=223.367 | | E(DIHE)=2250.971 E(IMPR)=62.405 E(VDW )=1728.745 E(ELEC)=-22746.073 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=22.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17890.232 grad(E)=0.431 E(BOND)=566.681 E(ANGL)=223.108 | | E(DIHE)=2251.078 E(IMPR)=62.323 E(VDW )=1729.184 E(ELEC)=-22746.977 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=22.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17890.320 grad(E)=0.583 E(BOND)=566.815 E(ANGL)=223.014 | | E(DIHE)=2251.141 E(IMPR)=62.396 E(VDW )=1729.425 E(ELEC)=-22747.460 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=22.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17890.872 grad(E)=0.744 E(BOND)=567.046 E(ANGL)=222.832 | | E(DIHE)=2251.328 E(IMPR)=62.235 E(VDW )=1730.103 E(ELEC)=-22748.761 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=22.540 | | 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= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17890.904 grad(E)=0.594 E(BOND)=566.971 E(ANGL)=222.848 | | E(DIHE)=2251.291 E(IMPR)=62.184 E(VDW )=1729.972 E(ELEC)=-22748.516 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=22.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17891.532 grad(E)=0.498 E(BOND)=567.050 E(ANGL)=222.905 | | E(DIHE)=2251.285 E(IMPR)=62.071 E(VDW )=1730.535 E(ELEC)=-22749.763 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=22.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17891.536 grad(E)=0.536 E(BOND)=567.068 E(ANGL)=222.917 | | E(DIHE)=2251.285 E(IMPR)=62.087 E(VDW )=1730.581 E(ELEC)=-22749.863 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=22.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17892.177 grad(E)=0.469 E(BOND)=566.957 E(ANGL)=223.033 | | E(DIHE)=2251.235 E(IMPR)=62.090 E(VDW )=1731.050 E(ELEC)=-22750.927 | | E(HARM)=0.000 E(CDIH)=1.851 E(NCS )=0.000 E(NOE )=22.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17892.219 grad(E)=0.597 E(BOND)=566.974 E(ANGL)=223.102 | | E(DIHE)=2251.220 E(IMPR)=62.166 E(VDW )=1731.210 E(ELEC)=-22751.278 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=22.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17892.470 grad(E)=1.021 E(BOND)=566.746 E(ANGL)=223.322 | | E(DIHE)=2251.245 E(IMPR)=62.442 E(VDW )=1731.747 E(ELEC)=-22752.294 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=22.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-17892.638 grad(E)=0.588 E(BOND)=566.793 E(ANGL)=223.208 | | E(DIHE)=2251.234 E(IMPR)=62.150 E(VDW )=1731.535 E(ELEC)=-22751.902 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=22.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.208 grad(E)=0.407 E(BOND)=566.404 E(ANGL)=223.214 | | E(DIHE)=2251.265 E(IMPR)=62.040 E(VDW )=1731.781 E(ELEC)=-22752.220 | | E(HARM)=0.000 E(CDIH)=1.765 E(NCS )=0.000 E(NOE )=22.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17893.296 grad(E)=0.545 E(BOND)=566.253 E(ANGL)=223.263 | | E(DIHE)=2251.285 E(IMPR)=62.081 E(VDW )=1731.926 E(ELEC)=-22752.399 | | E(HARM)=0.000 E(CDIH)=1.749 E(NCS )=0.000 E(NOE )=22.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17893.778 grad(E)=0.704 E(BOND)=565.980 E(ANGL)=223.030 | | E(DIHE)=2251.251 E(IMPR)=62.182 E(VDW )=1732.412 E(ELEC)=-22752.986 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=22.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17893.788 grad(E)=0.616 E(BOND)=566.000 E(ANGL)=223.049 | | E(DIHE)=2251.254 E(IMPR)=62.129 E(VDW )=1732.352 E(ELEC)=-22752.915 | | E(HARM)=0.000 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=22.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.303 grad(E)=0.475 E(BOND)=566.164 E(ANGL)=222.788 | | E(DIHE)=2251.209 E(IMPR)=62.120 E(VDW )=1732.831 E(ELEC)=-22753.825 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=22.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17894.304 grad(E)=0.497 E(BOND)=566.178 E(ANGL)=222.779 | | E(DIHE)=2251.207 E(IMPR)=62.133 E(VDW )=1732.855 E(ELEC)=-22753.870 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=22.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17894.784 grad(E)=0.370 E(BOND)=566.509 E(ANGL)=222.716 | | E(DIHE)=2251.217 E(IMPR)=62.121 E(VDW )=1733.136 E(ELEC)=-22754.817 | | E(HARM)=0.000 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=22.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17894.880 grad(E)=0.520 E(BOND)=566.814 E(ANGL)=222.718 | | E(DIHE)=2251.225 E(IMPR)=62.210 E(VDW )=1733.336 E(ELEC)=-22755.471 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=22.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-17895.289 grad(E)=0.698 E(BOND)=567.159 E(ANGL)=222.639 | | E(DIHE)=2251.205 E(IMPR)=62.442 E(VDW )=1733.774 E(ELEC)=-22756.772 | | E(HARM)=0.000 E(CDIH)=1.738 E(NCS )=0.000 E(NOE )=22.527 | | 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= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-17895.327 grad(E)=0.530 E(BOND)=567.054 E(ANGL)=222.641 | | E(DIHE)=2251.208 E(IMPR)=62.307 E(VDW )=1733.673 E(ELEC)=-22756.480 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=22.525 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17895.860 grad(E)=0.399 E(BOND)=566.861 E(ANGL)=222.486 | | E(DIHE)=2251.144 E(IMPR)=62.303 E(VDW )=1734.028 E(ELEC)=-22757.044 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=22.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0001 ----------------------- | Etotal =-17895.881 grad(E)=0.477 E(BOND)=566.847 E(ANGL)=222.470 | | E(DIHE)=2251.129 E(IMPR)=62.348 E(VDW )=1734.116 E(ELEC)=-22757.180 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=22.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17896.360 grad(E)=0.524 E(BOND)=566.639 E(ANGL)=222.470 | | E(DIHE)=2251.168 E(IMPR)=62.301 E(VDW )=1734.365 E(ELEC)=-22757.750 | | E(HARM)=0.000 E(CDIH)=1.866 E(NCS )=0.000 E(NOE )=22.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17896.362 grad(E)=0.564 E(BOND)=566.631 E(ANGL)=222.475 | | E(DIHE)=2251.172 E(IMPR)=62.318 E(VDW )=1734.385 E(ELEC)=-22757.796 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=22.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17896.697 grad(E)=0.690 E(BOND)=566.689 E(ANGL)=222.735 | | E(DIHE)=2251.140 E(IMPR)=62.330 E(VDW )=1734.638 E(ELEC)=-22758.682 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=22.614 | | 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= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17896.731 grad(E)=0.515 E(BOND)=566.656 E(ANGL)=222.661 | | E(DIHE)=2251.147 E(IMPR)=62.252 E(VDW )=1734.578 E(ELEC)=-22758.477 | | E(HARM)=0.000 E(CDIH)=1.845 E(NCS )=0.000 E(NOE )=22.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17897.150 grad(E)=0.358 E(BOND)=566.762 E(ANGL)=222.840 | | E(DIHE)=2251.054 E(IMPR)=62.203 E(VDW )=1734.717 E(ELEC)=-22759.174 | | E(HARM)=0.000 E(CDIH)=1.823 E(NCS )=0.000 E(NOE )=22.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17897.213 grad(E)=0.474 E(BOND)=566.867 E(ANGL)=222.970 | | E(DIHE)=2251.005 E(IMPR)=62.264 E(VDW )=1734.800 E(ELEC)=-22759.567 | | E(HARM)=0.000 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=22.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17897.644 grad(E)=0.505 E(BOND)=566.854 E(ANGL)=222.922 | | E(DIHE)=2250.957 E(IMPR)=62.297 E(VDW )=1734.981 E(ELEC)=-22760.195 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=22.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17897.646 grad(E)=0.544 E(BOND)=566.862 E(ANGL)=222.924 | | E(DIHE)=2250.954 E(IMPR)=62.317 E(VDW )=1734.997 E(ELEC)=-22760.246 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=22.679 | | 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= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.040 grad(E)=0.530 E(BOND)=566.633 E(ANGL)=222.795 | | E(DIHE)=2250.947 E(IMPR)=62.325 E(VDW )=1735.141 E(ELEC)=-22760.505 | | E(HARM)=0.000 E(CDIH)=1.900 E(NCS )=0.000 E(NOE )=22.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17898.043 grad(E)=0.484 E(BOND)=566.645 E(ANGL)=222.801 | | E(DIHE)=2250.947 E(IMPR)=62.302 E(VDW )=1735.128 E(ELEC)=-22760.484 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=22.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.475 grad(E)=0.349 E(BOND)=566.337 E(ANGL)=222.675 | | E(DIHE)=2250.943 E(IMPR)=62.278 E(VDW )=1735.212 E(ELEC)=-22760.512 | | E(HARM)=0.000 E(CDIH)=1.844 E(NCS )=0.000 E(NOE )=22.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17898.567 grad(E)=0.477 E(BOND)=566.188 E(ANGL)=222.628 | | E(DIHE)=2250.941 E(IMPR)=62.347 E(VDW )=1735.277 E(ELEC)=-22760.529 | | E(HARM)=0.000 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17898.827 grad(E)=0.741 E(BOND)=566.102 E(ANGL)=222.711 | | E(DIHE)=2250.860 E(IMPR)=62.454 E(VDW )=1735.478 E(ELEC)=-22761.016 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=22.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17898.911 grad(E)=0.474 E(BOND)=566.098 E(ANGL)=222.663 | | E(DIHE)=2250.886 E(IMPR)=62.308 E(VDW )=1735.409 E(ELEC)=-22760.856 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=22.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17899.328 grad(E)=0.355 E(BOND)=566.179 E(ANGL)=222.809 | | E(DIHE)=2250.873 E(IMPR)=62.166 E(VDW )=1735.539 E(ELEC)=-22761.525 | | E(HARM)=0.000 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=22.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17899.348 grad(E)=0.430 E(BOND)=566.229 E(ANGL)=222.867 | | E(DIHE)=2250.870 E(IMPR)=62.168 E(VDW )=1735.576 E(ELEC)=-22761.707 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=22.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17899.719 grad(E)=0.502 E(BOND)=566.276 E(ANGL)=222.997 | | E(DIHE)=2250.879 E(IMPR)=62.154 E(VDW )=1735.662 E(ELEC)=-22762.363 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=22.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17899.720 grad(E)=0.526 E(BOND)=566.283 E(ANGL)=223.007 | | E(DIHE)=2250.880 E(IMPR)=62.163 E(VDW )=1735.666 E(ELEC)=-22762.396 | | E(HARM)=0.000 E(CDIH)=1.865 E(NCS )=0.000 E(NOE )=22.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17900.008 grad(E)=0.543 E(BOND)=566.321 E(ANGL)=223.015 | | E(DIHE)=2250.922 E(IMPR)=62.146 E(VDW )=1735.778 E(ELEC)=-22762.871 | | E(HARM)=0.000 E(CDIH)=1.850 E(NCS )=0.000 E(NOE )=22.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17900.023 grad(E)=0.435 E(BOND)=566.301 E(ANGL)=223.006 | | E(DIHE)=2250.914 E(IMPR)=62.105 E(VDW )=1735.757 E(ELEC)=-22762.785 | | E(HARM)=0.000 E(CDIH)=1.852 E(NCS )=0.000 E(NOE )=22.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17900.338 grad(E)=0.317 E(BOND)=566.248 E(ANGL)=222.820 | | E(DIHE)=2250.955 E(IMPR)=62.100 E(VDW )=1735.806 E(ELEC)=-22762.936 | | E(HARM)=0.000 E(CDIH)=1.839 E(NCS )=0.000 E(NOE )=22.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0002 ----------------------- | Etotal =-17900.453 grad(E)=0.455 E(BOND)=566.257 E(ANGL)=222.662 | | E(DIHE)=2251.001 E(IMPR)=62.201 E(VDW )=1735.863 E(ELEC)=-22763.097 | | E(HARM)=0.000 E(CDIH)=1.828 E(NCS )=0.000 E(NOE )=22.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17900.737 grad(E)=0.660 E(BOND)=566.602 E(ANGL)=222.575 | | E(DIHE)=2250.992 E(IMPR)=62.325 E(VDW )=1735.965 E(ELEC)=-22763.872 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=22.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-17900.774 grad(E)=0.481 E(BOND)=566.493 E(ANGL)=222.583 | | E(DIHE)=2250.994 E(IMPR)=62.224 E(VDW )=1735.937 E(ELEC)=-22763.676 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=22.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17901.120 grad(E)=0.381 E(BOND)=566.848 E(ANGL)=222.728 | | E(DIHE)=2250.964 E(IMPR)=62.123 E(VDW )=1736.006 E(ELEC)=-22764.460 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=22.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17901.122 grad(E)=0.411 E(BOND)=566.885 E(ANGL)=222.744 | | E(DIHE)=2250.962 E(IMPR)=62.130 E(VDW )=1736.012 E(ELEC)=-22764.527 | | E(HARM)=0.000 E(CDIH)=1.871 E(NCS )=0.000 E(NOE )=22.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17901.459 grad(E)=0.315 E(BOND)=567.055 E(ANGL)=222.868 | | E(DIHE)=2250.965 E(IMPR)=62.051 E(VDW )=1736.062 E(ELEC)=-22765.101 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=22.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17901.515 grad(E)=0.432 E(BOND)=567.205 E(ANGL)=222.973 | | E(DIHE)=2250.969 E(IMPR)=62.067 E(VDW )=1736.095 E(ELEC)=-22765.448 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=22.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17901.774 grad(E)=0.603 E(BOND)=567.181 E(ANGL)=222.950 | | E(DIHE)=2250.980 E(IMPR)=62.203 E(VDW )=1736.123 E(ELEC)=-22765.795 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=22.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17901.808 grad(E)=0.437 E(BOND)=567.169 E(ANGL)=222.944 | | E(DIHE)=2250.977 E(IMPR)=62.103 E(VDW )=1736.114 E(ELEC)=-22765.708 | | E(HARM)=0.000 E(CDIH)=1.856 E(NCS )=0.000 E(NOE )=22.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17902.157 grad(E)=0.342 E(BOND)=566.982 E(ANGL)=222.765 | | E(DIHE)=2250.949 E(IMPR)=62.092 E(VDW )=1736.118 E(ELEC)=-22765.641 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=22.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17902.170 grad(E)=0.406 E(BOND)=566.959 E(ANGL)=222.736 | | E(DIHE)=2250.943 E(IMPR)=62.119 E(VDW )=1736.120 E(ELEC)=-22765.625 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=22.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17902.414 grad(E)=0.618 E(BOND)=566.751 E(ANGL)=222.630 | | E(DIHE)=2250.866 E(IMPR)=62.321 E(VDW )=1736.098 E(ELEC)=-22765.607 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=22.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= -0.0001 ----------------------- | Etotal =-17902.428 grad(E)=0.498 E(BOND)=566.779 E(ANGL)=222.644 | | E(DIHE)=2250.880 E(IMPR)=62.243 E(VDW )=1736.102 E(ELEC)=-22765.611 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=22.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0001 ----------------------- | Etotal =-17902.751 grad(E)=0.303 E(BOND)=566.677 E(ANGL)=222.632 | | E(DIHE)=2250.832 E(IMPR)=62.247 E(VDW )=1736.087 E(ELEC)=-22765.724 | | E(HARM)=0.000 E(CDIH)=1.861 E(NCS )=0.000 E(NOE )=22.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17902.773 grad(E)=0.365 E(BOND)=566.668 E(ANGL)=222.644 | | E(DIHE)=2250.816 E(IMPR)=62.290 E(VDW )=1736.083 E(ELEC)=-22765.762 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=22.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17903.042 grad(E)=0.281 E(BOND)=566.628 E(ANGL)=222.621 | | E(DIHE)=2250.835 E(IMPR)=62.262 E(VDW )=1736.044 E(ELEC)=-22765.925 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=22.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-17903.112 grad(E)=0.411 E(BOND)=566.642 E(ANGL)=222.632 | | E(DIHE)=2250.852 E(IMPR)=62.308 E(VDW )=1736.013 E(ELEC)=-22766.060 | | E(HARM)=0.000 E(CDIH)=1.886 E(NCS )=0.000 E(NOE )=22.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17903.334 grad(E)=0.582 E(BOND)=566.607 E(ANGL)=222.638 | | E(DIHE)=2250.821 E(IMPR)=62.302 E(VDW )=1735.971 E(ELEC)=-22766.178 | | E(HARM)=0.000 E(CDIH)=1.902 E(NCS )=0.000 E(NOE )=22.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17903.364 grad(E)=0.421 E(BOND)=566.599 E(ANGL)=222.625 | | E(DIHE)=2250.828 E(IMPR)=62.246 E(VDW )=1735.981 E(ELEC)=-22766.148 | | E(HARM)=0.000 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=22.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17903.650 grad(E)=0.342 E(BOND)=566.504 E(ANGL)=222.613 | | E(DIHE)=2250.819 E(IMPR)=62.172 E(VDW )=1735.950 E(ELEC)=-22766.188 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=22.596 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17903.656 grad(E)=0.388 E(BOND)=566.498 E(ANGL)=222.618 | | E(DIHE)=2250.818 E(IMPR)=62.183 E(VDW )=1735.946 E(ELEC)=-22766.194 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.355 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.245 E(NOE)= 3.004 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.750 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.100 E(NOE)= 0.501 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.994 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.134 E(NOE)= 0.900 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.817 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.107 E(NOE)= 0.569 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.103 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.153 E(NOE)= 1.166 ========== spectrum 1 restraint 107 ========== set-i-atoms 14 LEU HA set-j-atoms 90 VAL HB R= 4.034 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.114 E(NOE)= 0.654 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.078 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.188 E(NOE)= 1.774 ========== spectrum 1 restraint 479 ========== set-i-atoms 3 GLU HN set-j-atoms 3 GLU HA R= 2.877 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.107 E(NOE)= 0.575 ========== spectrum 1 restraint 525 ========== set-i-atoms 77 PRO HA set-j-atoms 78 VAL HN R= 3.431 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.161 E(NOE)= 1.291 ========== spectrum 1 restraint 542 ========== set-i-atoms 38 VAL HB set-j-atoms 39 ILE HN R= 3.831 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.101 E(NOE)= 0.511 ========== spectrum 1 restraint 545 ========== set-i-atoms 82 ALA HN set-j-atoms 83 GLY HN R= 3.990 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.160 E(NOE)= 1.274 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.355 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.245 E(NOE)= 3.004 ========== spectrum 1 restraint 648 ========== set-i-atoms 42 TRP HE1 set-j-atoms 50 PRO HB1 R= 4.966 NOE= 0.00 (- 0.00/+ 4.85) Delta= -0.116 E(NOE)= 0.671 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.579 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.139 E(NOE)= 0.972 ========== spectrum 1 restraint 718 ========== set-i-atoms 14 LEU HG set-j-atoms 42 TRP HH2 R= 4.129 NOE= 0.00 (- 0.00/+ 4.02) Delta= -0.109 E(NOE)= 0.599 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 14 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 14 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.200064E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.503 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.503013 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.278 1.329 -0.051 0.643 250.000 ( 50 N | 50 CA ) 1.520 1.466 0.054 0.716 250.000 ( 81 N | 81 CA ) 1.389 1.458 -0.069 1.191 250.000 ( 82 N | 82 CA ) 1.406 1.458 -0.052 0.664 250.000 ( 93 C | 94 N ) 1.274 1.329 -0.055 0.749 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189185E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CD2 | 5 NE2 | 5 HE2 ) 120.059 125.505 -5.446 0.452 50.000 ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.765 125.190 -5.425 0.448 50.000 ( 6 N | 6 CA | 6 C ) 105.218 111.140 -5.922 2.671 250.000 ( 7 N | 7 CA | 7 C ) 104.126 111.140 -7.013 3.746 250.000 ( 32 CB | 32 OG | 32 HG ) 104.087 109.497 -5.410 0.446 50.000 ( 34 CB | 34 CG | 34 HG ) 101.649 109.249 -7.600 0.880 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.203 108.128 5.075 0.392 50.000 ( 51 CB | 51 CA | 51 C ) 115.262 110.109 5.152 2.022 250.000 ( 67 N | 67 CA | 67 C ) 116.220 111.140 5.080 1.966 250.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.979 120.002 -5.023 0.384 50.000 ( 81 HN | 81 N | 81 CA ) 111.269 119.237 -7.968 0.967 50.000 ( 81 CA | 81 CB | 81 HB2 ) 103.977 109.283 -5.307 0.429 50.000 ( 80 C | 81 N | 81 HN ) 126.148 119.249 6.899 0.725 50.000 ( 82 HN | 82 N | 82 CA ) 114.207 119.237 -5.030 0.385 50.000 ( 90 HA | 90 CA | 90 C ) 103.764 108.991 -5.228 0.416 50.000 ( 91 CA | 91 CB | 91 HB ) 102.323 108.278 -5.954 0.540 50.000 ( 94 N | 94 CA | 94 C ) 105.473 111.140 -5.667 2.445 250.000 ( 98 N | 98 CA | 98 C ) 106.024 111.140 -5.115 1.993 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.082 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.08156 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 2 CA | 2 C | 3 N | 3 CA ) -174.302 180.000 -5.698 0.989 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 168.354 180.000 11.646 4.132 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 174.000 180.000 6.000 1.096 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 173.798 180.000 6.202 1.172 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 173.342 180.000 6.658 1.351 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) 172.870 180.000 7.130 1.548 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -171.620 180.000 -8.380 2.139 100.000 0 ( 78 CA | 78 C | 79 N | 79 CA ) -174.405 180.000 -5.595 0.954 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -173.247 180.000 -6.753 1.389 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -174.796 180.000 -5.204 0.825 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) 168.414 180.000 11.586 4.089 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.115 180.000 -7.885 1.894 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -173.334 180.000 -6.666 1.354 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) -172.984 180.000 -7.016 1.500 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) 171.124 180.000 8.876 2.400 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.459 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.45857 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($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 4781 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4781 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 160383 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3486.314 grad(E)=3.180 E(BOND)=52.513 E(ANGL)=181.323 | | E(DIHE)=450.164 E(IMPR)=62.183 E(VDW )=-386.753 E(ELEC)=-3870.218 | | E(HARM)=0.000 E(CDIH)=1.881 E(NCS )=0.000 E(NOE )=22.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4781 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_10.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= 4781 current= 0 HEAP: maximum use= 2333681 current use= 822672 X-PLOR: total CPU time= 896.4600 s X-PLOR: entry time at 09:13:10 12-Jan-04 X-PLOR: exit time at 09:28:08 12-Jan-04