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: 11-Jan-04 18:12:09 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_12.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_12.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_12.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_12.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/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_12.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 1168.18 COOR>REMARK E-NOE_restraints: 19.7852 COOR>REMARK E-CDIH_restraints: 1.41929 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.87214E-02 COOR>REMARK RMS-CDIH_restraints: 0.436982 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 12 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 08:19:20 created by user: COOR>ATOM 1 HA GLU 1 3.007 -0.514 -1.065 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.308 -0.739 -2.345 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.891000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -35.346000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.018000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -9.103000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 33.874000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.330000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 1787(MAXA= 36000) NBOND= 1732(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 170(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(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= 1787(MAXA= 36000) NBOND= 1732(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 170(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(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= 1787(MAXA= 36000) NBOND= 1732(MAXB= 36000) NTHETA= 2992(MAXT= 36000) NGRP= 170(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= 2435(MAXA= 36000) NBOND= 2164(MAXB= 36000) NTHETA= 3208(MAXT= 36000) NGRP= 386(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= 1943(MAXA= 36000) NBOND= 1836(MAXB= 36000) NTHETA= 3044(MAXT= 36000) NGRP= 222(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= 2591(MAXA= 36000) NBOND= 2268(MAXB= 36000) NTHETA= 3260(MAXT= 36000) NGRP= 438(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2108(MAXA= 36000) NBOND= 1946(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 277(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= 2756(MAXA= 36000) NBOND= 2378(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 493(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= 2444(MAXA= 36000) NBOND= 2170(MAXB= 36000) NTHETA= 3211(MAXT= 36000) NGRP= 389(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= 3092(MAXA= 36000) NBOND= 2602(MAXB= 36000) NTHETA= 3427(MAXT= 36000) NGRP= 605(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= 2444(MAXA= 36000) NBOND= 2170(MAXB= 36000) NTHETA= 3211(MAXT= 36000) NGRP= 389(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= 3092(MAXA= 36000) NBOND= 2602(MAXB= 36000) NTHETA= 3427(MAXT= 36000) NGRP= 605(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= 2477(MAXA= 36000) NBOND= 2192(MAXB= 36000) NTHETA= 3222(MAXT= 36000) NGRP= 400(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= 3125(MAXA= 36000) NBOND= 2624(MAXB= 36000) NTHETA= 3438(MAXT= 36000) NGRP= 616(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= 2681(MAXA= 36000) NBOND= 2328(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 468(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= 3329(MAXA= 36000) NBOND= 2760(MAXB= 36000) NTHETA= 3506(MAXT= 36000) NGRP= 684(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= 2891(MAXA= 36000) NBOND= 2468(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 538(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= 3539(MAXA= 36000) NBOND= 2900(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 754(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= 2891(MAXA= 36000) NBOND= 2468(MAXB= 36000) NTHETA= 3360(MAXT= 36000) NGRP= 538(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= 3539(MAXA= 36000) NBOND= 2900(MAXB= 36000) NTHETA= 3576(MAXT= 36000) NGRP= 754(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= 2894(MAXA= 36000) NBOND= 2470(MAXB= 36000) NTHETA= 3361(MAXT= 36000) NGRP= 539(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= 3542(MAXA= 36000) NBOND= 2902(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 755(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= 3041(MAXA= 36000) NBOND= 2568(MAXB= 36000) NTHETA= 3410(MAXT= 36000) NGRP= 588(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= 3689(MAXA= 36000) NBOND= 3000(MAXB= 36000) NTHETA= 3626(MAXT= 36000) NGRP= 804(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 3095(MAXA= 36000) NBOND= 2604(MAXB= 36000) NTHETA= 3428(MAXT= 36000) NGRP= 606(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= 3743(MAXA= 36000) NBOND= 3036(MAXB= 36000) NTHETA= 3644(MAXT= 36000) NGRP= 822(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= 3251(MAXA= 36000) NBOND= 2708(MAXB= 36000) NTHETA= 3480(MAXT= 36000) NGRP= 658(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= 3899(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 874(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= 3416(MAXA= 36000) NBOND= 2818(MAXB= 36000) NTHETA= 3535(MAXT= 36000) NGRP= 713(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= 4064(MAXA= 36000) NBOND= 3250(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 929(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= 3536(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 753(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= 4184(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 969(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= 3536(MAXA= 36000) NBOND= 2898(MAXB= 36000) NTHETA= 3575(MAXT= 36000) NGRP= 753(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= 4184(MAXA= 36000) NBOND= 3330(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 969(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= 3764(MAXA= 36000) NBOND= 3050(MAXB= 36000) NTHETA= 3651(MAXT= 36000) NGRP= 829(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3830(MAXA= 36000) NBOND= 3094(MAXB= 36000) NTHETA= 3673(MAXT= 36000) NGRP= 851(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= 4478(MAXA= 36000) NBOND= 3526(MAXB= 36000) NTHETA= 3889(MAXT= 36000) NGRP= 1067(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= 4022(MAXA= 36000) NBOND= 3222(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 915(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= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(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= 4022(MAXA= 36000) NBOND= 3222(MAXB= 36000) NTHETA= 3737(MAXT= 36000) NGRP= 915(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= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(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= 4085(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 936(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= 4733(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1152(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= 4277(MAXA= 36000) NBOND= 3392(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 1000(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= 4925(MAXA= 36000) NBOND= 3824(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1216(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4421(MAXA= 36000) NBOND= 3488(MAXB= 36000) NTHETA= 3870(MAXT= 36000) NGRP= 1048(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5069(MAXA= 36000) NBOND= 3920(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1264(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= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(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= 5075(MAXA= 36000) NBOND= 3924(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1266(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= 4427(MAXA= 36000) NBOND= 3492(MAXB= 36000) NTHETA= 3872(MAXT= 36000) NGRP= 1050(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= 5075(MAXA= 36000) NBOND= 3924(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1266(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= 4490(MAXA= 36000) NBOND= 3534(MAXB= 36000) NTHETA= 3893(MAXT= 36000) NGRP= 1071(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= 5138(MAXA= 36000) NBOND= 3966(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1287(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= 4655(MAXA= 36000) NBOND= 3644(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 1126(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= 5303(MAXA= 36000) NBOND= 4076(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1342(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= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(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= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(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= 4664(MAXA= 36000) NBOND= 3650(MAXB= 36000) NTHETA= 3951(MAXT= 36000) NGRP= 1129(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= 5312(MAXA= 36000) NBOND= 4082(MAXB= 36000) NTHETA= 4167(MAXT= 36000) NGRP= 1345(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= 4670(MAXA= 36000) NBOND= 3654(MAXB= 36000) NTHETA= 3953(MAXT= 36000) NGRP= 1131(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= 5318(MAXA= 36000) NBOND= 4086(MAXB= 36000) NTHETA= 4169(MAXT= 36000) NGRP= 1347(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= 4787(MAXA= 36000) NBOND= 3732(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1170(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= 5435(MAXA= 36000) NBOND= 4164(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1386(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5438(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1387(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5438(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1387(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5438(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1387(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5438(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1387(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5438(MAXA= 36000) NBOND= 4166(MAXB= 36000) NTHETA= 4209(MAXT= 36000) NGRP= 1387(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= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4790(MAXA= 36000) NBOND= 3734(MAXB= 36000) NTHETA= 3993(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 3 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN: 2 atoms have been selected out of 4790 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 4790 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4790 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 4790 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4790 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4790 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4790 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3204 atoms have been selected out of 4790 SELRPN: 3204 atoms have been selected out of 4790 SELRPN: 3204 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4790 SELRPN: 1586 atoms have been selected out of 4790 SELRPN: 1586 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9612 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12199 exclusions, 4145 interactions(1-4) and 8054 GB exclusions NBONDS: found 455604 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8498.558 grad(E)=18.091 E(BOND)=378.823 E(ANGL)=147.760 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=867.344 E(ELEC)=-10658.203 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8585.305 grad(E)=17.094 E(BOND)=384.134 E(ANGL)=155.498 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=859.666 E(ELEC)=-10750.321 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8687.982 grad(E)=16.833 E(BOND)=456.344 E(ANGL)=259.125 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=839.200 E(ELEC)=-11008.369 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8824.998 grad(E)=16.165 E(BOND)=559.806 E(ANGL)=195.444 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=822.617 E(ELEC)=-11168.582 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8884.674 grad(E)=16.354 E(BOND)=753.642 E(ANGL)=155.713 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=804.321 E(ELEC)=-11364.068 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9075.082 grad(E)=16.131 E(BOND)=787.526 E(ANGL)=157.668 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=807.952 E(ELEC)=-11593.945 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9204.642 grad(E)=17.220 E(BOND)=1049.787 E(ANGL)=176.100 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=825.902 E(ELEC)=-12022.149 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9533.404 grad(E)=18.793 E(BOND)=939.896 E(ANGL)=219.816 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=868.638 E(ELEC)=-12327.473 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9533.590 grad(E)=18.931 E(BOND)=940.058 E(ANGL)=225.091 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=870.344 E(ELEC)=-12334.802 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9873.464 grad(E)=17.827 E(BOND)=933.181 E(ANGL)=224.015 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=923.589 E(ELEC)=-12719.967 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9876.272 grad(E)=17.511 E(BOND)=923.842 E(ANGL)=206.499 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=917.091 E(ELEC)=-12689.422 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10018.988 grad(E)=16.575 E(BOND)=712.215 E(ANGL)=187.181 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=910.512 E(ELEC)=-12594.613 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10022.709 grad(E)=16.260 E(BOND)=733.137 E(ANGL)=175.000 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=911.178 E(ELEC)=-12607.742 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10089.234 grad(E)=15.916 E(BOND)=651.108 E(ANGL)=158.108 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=909.511 E(ELEC)=-12573.679 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10105.035 grad(E)=16.139 E(BOND)=606.417 E(ANGL)=161.368 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=908.595 E(ELEC)=-12547.133 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10156.620 grad(E)=16.336 E(BOND)=548.644 E(ANGL)=231.597 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=899.004 E(ELEC)=-12601.583 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10159.270 grad(E)=16.097 E(BOND)=557.013 E(ANGL)=209.200 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=900.547 E(ELEC)=-12591.748 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10238.867 grad(E)=16.000 E(BOND)=515.733 E(ANGL)=206.260 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=896.180 E(ELEC)=-12622.758 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | 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 455862 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10318.417 grad(E)=16.641 E(BOND)=509.060 E(ANGL)=208.764 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=894.297 E(ELEC)=-12696.254 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10503.607 grad(E)=16.921 E(BOND)=624.074 E(ANGL)=185.552 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=875.484 E(ELEC)=-12954.435 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10508.306 grad(E)=17.263 E(BOND)=659.198 E(ANGL)=195.389 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=874.643 E(ELEC)=-13003.254 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10604.028 grad(E)=16.755 E(BOND)=932.564 E(ANGL)=191.551 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=851.378 E(ELEC)=-13345.239 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10635.654 grad(E)=15.986 E(BOND)=812.048 E(ANGL)=161.726 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=856.780 E(ELEC)=-13231.926 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10676.769 grad(E)=15.831 E(BOND)=761.225 E(ANGL)=160.003 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=853.583 E(ELEC)=-13217.297 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-10698.739 grad(E)=16.071 E(BOND)=715.954 E(ANGL)=166.675 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=849.462 E(ELEC)=-13196.547 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10747.767 grad(E)=16.438 E(BOND)=658.924 E(ANGL)=196.073 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=856.346 E(ELEC)=-13224.827 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10750.973 grad(E)=16.140 E(BOND)=667.086 E(ANGL)=180.764 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=854.702 E(ELEC)=-13219.243 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10818.612 grad(E)=16.274 E(BOND)=636.102 E(ANGL)=199.916 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=875.011 E(ELEC)=-13295.359 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10824.447 grad(E)=16.575 E(BOND)=635.346 E(ANGL)=216.402 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=885.636 E(ELEC)=-13327.550 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0003 ----------------------- | Etotal =-10894.151 grad(E)=15.930 E(BOND)=607.889 E(ANGL)=173.293 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=901.721 E(ELEC)=-13342.772 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-10894.161 grad(E)=15.939 E(BOND)=607.722 E(ANGL)=173.423 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=901.938 E(ELEC)=-13342.963 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10935.942 grad(E)=15.834 E(BOND)=609.953 E(ANGL)=166.162 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=904.997 E(ELEC)=-13382.771 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10998.239 grad(E)=16.438 E(BOND)=658.019 E(ANGL)=178.646 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=918.535 E(ELEC)=-13519.156 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | 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 456066 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-11032.237 grad(E)=17.550 E(BOND)=846.753 E(ANGL)=252.311 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=935.224 E(ELEC)=-13832.242 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11063.588 grad(E)=16.380 E(BOND)=757.942 E(ANGL)=194.912 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=927.204 E(ELEC)=-13709.363 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0004 ----------------------- | Etotal =-11142.254 grad(E)=16.149 E(BOND)=735.045 E(ANGL)=185.482 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=937.106 E(ELEC)=-13765.604 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-11148.440 grad(E)=16.498 E(BOND)=732.146 E(ANGL)=198.434 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=941.395 E(ELEC)=-13786.133 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0004 ----------------------- | Etotal =-11261.731 grad(E)=16.219 E(BOND)=736.648 E(ANGL)=196.783 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=977.419 E(ELEC)=-13938.298 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11264.666 grad(E)=16.420 E(BOND)=746.999 E(ANGL)=205.942 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=986.222 E(ELEC)=-13969.546 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-11314.837 grad(E)=16.494 E(BOND)=665.007 E(ANGL)=179.474 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=1010.425 E(ELEC)=-13935.460 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | 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 | ------------------------------------------------------------------------------- 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 4790 X-PLOR> vector do (refx=x) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1847 atoms have been selected out of 4790 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4790 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4790 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4790 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4790 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4790 SELRPN: 0 atoms have been selected out of 4790 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14370 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12199 exclusions, 4145 interactions(1-4) and 8054 GB exclusions NBONDS: found 456301 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 =-11314.837 grad(E)=16.494 E(BOND)=665.007 E(ANGL)=179.474 | | E(DIHE)=729.302 E(IMPR)=15.211 E(VDW )=1010.425 E(ELEC)=-13935.460 | | E(HARM)=0.000 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=19.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11331.165 grad(E)=16.162 E(BOND)=652.394 E(ANGL)=177.928 | | E(DIHE)=729.269 E(IMPR)=15.211 E(VDW )=1009.295 E(ELEC)=-13936.424 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=19.752 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11463.173 grad(E)=13.243 E(BOND)=551.883 E(ANGL)=165.782 | | E(DIHE)=728.965 E(IMPR)=15.211 E(VDW )=999.248 E(ELEC)=-13945.104 | | E(HARM)=0.045 E(CDIH)=1.342 E(NCS )=0.000 E(NOE )=19.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11725.653 grad(E)=6.690 E(BOND)=386.952 E(ANGL)=150.091 | | E(DIHE)=727.571 E(IMPR)=15.305 E(VDW )=957.397 E(ELEC)=-13983.523 | | E(HARM)=1.113 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=18.184 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11829.291 grad(E)=4.494 E(BOND)=329.380 E(ANGL)=150.824 | | E(DIHE)=726.714 E(IMPR)=13.239 E(VDW )=924.113 E(ELEC)=-13993.176 | | E(HARM)=1.486 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=16.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11869.149 grad(E)=6.035 E(BOND)=329.528 E(ANGL)=158.845 | | E(DIHE)=725.761 E(IMPR)=11.265 E(VDW )=889.797 E(ELEC)=-14003.866 | | E(HARM)=2.425 E(CDIH)=2.064 E(NCS )=0.000 E(NOE )=15.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11937.345 grad(E)=5.387 E(BOND)=293.666 E(ANGL)=132.114 | | E(DIHE)=723.530 E(IMPR)=85.883 E(VDW )=820.209 E(ELEC)=-14013.316 | | E(HARM)=5.461 E(CDIH)=3.787 E(NCS )=0.000 E(NOE )=11.320 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456434 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0040 ----------------------- | Etotal =-4173.929 grad(E)=75.780 E(BOND)=6289.962 E(ANGL)=1742.716 | | E(DIHE)=712.204 E(IMPR)=205.528 E(VDW )=661.744 E(ELEC)=-14082.705 | | E(HARM)=150.460 E(CDIH)=142.782 E(NCS )=0.000 E(NOE )=3.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-12081.065 grad(E)=3.971 E(BOND)=266.231 E(ANGL)=134.601 | | E(DIHE)=720.706 E(IMPR)=71.008 E(VDW )=761.236 E(ELEC)=-14058.137 | | E(HARM)=10.619 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0003 ----------------------- | Etotal =-12102.612 grad(E)=5.415 E(BOND)=286.838 E(ANGL)=147.233 | | E(DIHE)=719.181 E(IMPR)=67.500 E(VDW )=733.245 E(ELEC)=-14083.412 | | E(HARM)=14.854 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=7.056 | | 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= 11 ------ stepsize= 0.0007 ----------------------- | Etotal =-12156.183 grad(E)=8.834 E(BOND)=347.065 E(ANGL)=177.651 | | E(DIHE)=715.059 E(IMPR)=54.002 E(VDW )=680.441 E(ELEC)=-14168.224 | | E(HARM)=28.716 E(CDIH)=4.138 E(NCS )=0.000 E(NOE )=4.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= -0.0003 ----------------------- | Etotal =-12187.246 grad(E)=5.290 E(BOND)=285.081 E(ANGL)=158.998 | | E(DIHE)=716.555 E(IMPR)=57.524 E(VDW )=698.429 E(ELEC)=-14136.115 | | E(HARM)=22.605 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=5.606 | | 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= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12280.762 grad(E)=3.982 E(BOND)=280.122 E(ANGL)=167.599 | | E(DIHE)=713.921 E(IMPR)=54.696 E(VDW )=669.054 E(ELEC)=-14207.223 | | E(HARM)=33.166 E(CDIH)=3.075 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12281.896 grad(E)=4.443 E(BOND)=287.540 E(ANGL)=169.884 | | E(DIHE)=713.612 E(IMPR)=54.637 E(VDW )=665.851 E(ELEC)=-14215.904 | | E(HARM)=34.651 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=4.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12349.373 grad(E)=3.725 E(BOND)=305.687 E(ANGL)=182.304 | | E(DIHE)=711.624 E(IMPR)=53.272 E(VDW )=642.251 E(ELEC)=-14300.893 | | E(HARM)=48.891 E(CDIH)=3.043 E(NCS )=0.000 E(NOE )=4.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12349.467 grad(E)=3.585 E(BOND)=303.074 E(ANGL)=181.586 | | E(DIHE)=711.691 E(IMPR)=53.249 E(VDW )=643.008 E(ELEC)=-14297.859 | | E(HARM)=48.324 E(CDIH)=3.007 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12405.581 grad(E)=3.052 E(BOND)=304.785 E(ANGL)=177.722 | | E(DIHE)=710.636 E(IMPR)=55.733 E(VDW )=630.482 E(ELEC)=-14348.857 | | E(HARM)=57.148 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12412.346 grad(E)=4.142 E(BOND)=321.313 E(ANGL)=178.837 | | E(DIHE)=710.143 E(IMPR)=57.153 E(VDW )=624.990 E(ELEC)=-14373.659 | | E(HARM)=61.952 E(CDIH)=2.454 E(NCS )=0.000 E(NOE )=4.471 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-12482.566 grad(E)=3.803 E(BOND)=324.113 E(ANGL)=168.542 | | E(DIHE)=708.887 E(IMPR)=58.657 E(VDW )=609.546 E(ELEC)=-14434.816 | | E(HARM)=74.703 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=4.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12483.700 grad(E)=4.292 E(BOND)=330.959 E(ANGL)=168.730 | | E(DIHE)=708.719 E(IMPR)=58.959 E(VDW )=607.601 E(ELEC)=-14443.594 | | E(HARM)=76.778 E(CDIH)=3.251 E(NCS )=0.000 E(NOE )=4.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 456485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12550.211 grad(E)=3.467 E(BOND)=305.398 E(ANGL)=161.895 | | E(DIHE)=707.958 E(IMPR)=58.975 E(VDW )=604.481 E(ELEC)=-14487.804 | | E(HARM)=88.479 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=5.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12550.513 grad(E)=3.242 E(BOND)=303.994 E(ANGL)=161.211 | | E(DIHE)=707.995 E(IMPR)=58.929 E(VDW )=604.550 E(ELEC)=-14485.021 | | E(HARM)=87.627 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=5.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12595.625 grad(E)=3.218 E(BOND)=282.675 E(ANGL)=161.587 | | E(DIHE)=707.695 E(IMPR)=58.201 E(VDW )=606.902 E(ELEC)=-14517.522 | | E(HARM)=95.686 E(CDIH)=2.587 E(NCS )=0.000 E(NOE )=6.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12596.141 grad(E)=3.587 E(BOND)=283.869 E(ANGL)=162.332 | | E(DIHE)=707.664 E(IMPR)=58.146 E(VDW )=607.276 E(ELEC)=-14521.384 | | E(HARM)=96.737 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=6.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12642.990 grad(E)=3.077 E(BOND)=272.318 E(ANGL)=155.453 | | E(DIHE)=706.860 E(IMPR)=58.898 E(VDW )=607.854 E(ELEC)=-14562.158 | | E(HARM)=108.408 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=7.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12643.049 grad(E)=3.184 E(BOND)=273.144 E(ANGL)=155.454 | | E(DIHE)=706.833 E(IMPR)=58.936 E(VDW )=607.907 E(ELEC)=-14563.646 | | E(HARM)=108.872 E(CDIH)=2.056 E(NCS )=0.000 E(NOE )=7.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12687.220 grad(E)=2.833 E(BOND)=272.583 E(ANGL)=146.109 | | E(DIHE)=706.500 E(IMPR)=58.604 E(VDW )=607.098 E(ELEC)=-14603.770 | | E(HARM)=116.475 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=7.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0002 ----------------------- | Etotal =-12690.067 grad(E)=3.555 E(BOND)=281.061 E(ANGL)=145.073 | | E(DIHE)=706.401 E(IMPR)=58.609 E(VDW )=607.101 E(ELEC)=-14616.885 | | E(HARM)=119.241 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=8.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12727.294 grad(E)=3.498 E(BOND)=310.880 E(ANGL)=151.044 | | E(DIHE)=705.606 E(IMPR)=56.414 E(VDW )=609.355 E(ELEC)=-14699.450 | | E(HARM)=128.448 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=8.389 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12729.017 grad(E)=2.883 E(BOND)=299.683 E(ANGL)=148.391 | | E(DIHE)=705.738 E(IMPR)=56.700 E(VDW )=608.775 E(ELEC)=-14685.115 | | E(HARM)=126.671 E(CDIH)=1.837 E(NCS )=0.000 E(NOE )=8.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-12765.355 grad(E)=2.312 E(BOND)=299.948 E(ANGL)=147.206 | | E(DIHE)=705.128 E(IMPR)=56.980 E(VDW )=611.290 E(ELEC)=-14728.153 | | E(HARM)=132.197 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=8.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-12770.573 grad(E)=3.215 E(BOND)=311.737 E(ANGL)=148.632 | | E(DIHE)=704.807 E(IMPR)=57.309 E(VDW )=612.950 E(ELEC)=-14751.791 | | E(HARM)=135.540 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=7.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12810.319 grad(E)=3.199 E(BOND)=307.655 E(ANGL)=148.824 | | E(DIHE)=703.882 E(IMPR)=57.366 E(VDW )=618.717 E(ELEC)=-14801.887 | | E(HARM)=145.856 E(CDIH)=2.128 E(NCS )=0.000 E(NOE )=7.140 | | E(COUP)=0.000 E(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 =-12810.386 grad(E)=3.068 E(BOND)=306.598 E(ANGL)=148.508 | | E(DIHE)=703.917 E(IMPR)=57.341 E(VDW )=618.459 E(ELEC)=-14799.900 | | E(HARM)=145.411 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=7.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12843.693 grad(E)=2.896 E(BOND)=305.261 E(ANGL)=156.055 | | E(DIHE)=702.618 E(IMPR)=56.973 E(VDW )=623.989 E(ELEC)=-14850.241 | | E(HARM)=152.900 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=6.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12843.693 grad(E)=2.900 E(BOND)=305.299 E(ANGL)=156.077 | | E(DIHE)=702.616 E(IMPR)=56.973 E(VDW )=623.999 E(ELEC)=-14850.324 | | E(HARM)=152.914 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=6.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12874.492 grad(E)=2.688 E(BOND)=301.759 E(ANGL)=161.149 | | E(DIHE)=701.541 E(IMPR)=56.234 E(VDW )=628.854 E(ELEC)=-14889.478 | | E(HARM)=157.595 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12874.605 grad(E)=2.833 E(BOND)=302.967 E(ANGL)=161.778 | | E(DIHE)=701.474 E(IMPR)=56.198 E(VDW )=629.203 E(ELEC)=-14891.996 | | E(HARM)=157.942 E(CDIH)=1.212 E(NCS )=0.000 E(NOE )=6.617 | | 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= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-12904.770 grad(E)=2.858 E(BOND)=290.999 E(ANGL)=155.043 | | E(DIHE)=700.735 E(IMPR)=54.678 E(VDW )=635.276 E(ELEC)=-14912.198 | | E(HARM)=162.841 E(CDIH)=1.364 E(NCS )=0.000 E(NOE )=6.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12904.784 grad(E)=2.799 E(BOND)=290.751 E(ANGL)=155.068 | | E(DIHE)=700.751 E(IMPR)=54.707 E(VDW )=635.137 E(ELEC)=-14911.768 | | E(HARM)=162.722 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14370 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13067.506 grad(E)=2.923 E(BOND)=290.751 E(ANGL)=155.068 | | E(DIHE)=700.751 E(IMPR)=54.707 E(VDW )=635.137 E(ELEC)=-14911.768 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=6.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13076.252 grad(E)=2.258 E(BOND)=286.819 E(ANGL)=154.653 | | E(DIHE)=700.640 E(IMPR)=54.779 E(VDW )=634.764 E(ELEC)=-14915.661 | | E(HARM)=0.006 E(CDIH)=1.282 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13087.435 grad(E)=2.184 E(BOND)=288.331 E(ANGL)=154.841 | | E(DIHE)=700.314 E(IMPR)=55.017 E(VDW )=633.713 E(ELEC)=-14927.282 | | E(HARM)=0.093 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=6.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13104.830 grad(E)=1.696 E(BOND)=286.615 E(ANGL)=151.568 | | E(DIHE)=699.984 E(IMPR)=54.871 E(VDW )=632.161 E(ELEC)=-14937.891 | | E(HARM)=0.241 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=6.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13112.922 grad(E)=2.670 E(BOND)=295.750 E(ANGL)=149.454 | | E(DIHE)=699.565 E(IMPR)=54.886 E(VDW )=630.429 E(ELEC)=-14951.595 | | E(HARM)=0.633 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=6.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13145.424 grad(E)=2.301 E(BOND)=301.293 E(ANGL)=142.816 | | E(DIHE)=698.685 E(IMPR)=57.102 E(VDW )=625.838 E(ELEC)=-14981.371 | | E(HARM)=1.976 E(CDIH)=1.990 E(NCS )=0.000 E(NOE )=6.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-13147.996 grad(E)=2.982 E(BOND)=309.526 E(ANGL)=142.716 | | E(DIHE)=698.368 E(IMPR)=58.207 E(VDW )=624.454 E(ELEC)=-14992.458 | | E(HARM)=2.724 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=6.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13186.659 grad(E)=2.462 E(BOND)=320.689 E(ANGL)=156.888 | | E(DIHE)=696.508 E(IMPR)=62.154 E(VDW )=615.308 E(ELEC)=-15053.403 | | E(HARM)=6.662 E(CDIH)=2.060 E(NCS )=0.000 E(NOE )=6.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13187.018 grad(E)=2.697 E(BOND)=324.287 E(ANGL)=159.303 | | E(DIHE)=696.314 E(IMPR)=62.702 E(VDW )=614.492 E(ELEC)=-15059.911 | | E(HARM)=7.210 E(CDIH)=2.084 E(NCS )=0.000 E(NOE )=6.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13207.915 grad(E)=3.050 E(BOND)=317.749 E(ANGL)=175.794 | | E(DIHE)=694.883 E(IMPR)=67.322 E(VDW )=609.445 E(ELEC)=-15093.694 | | E(HARM)=12.496 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=6.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0002 ----------------------- | Etotal =-13210.621 grad(E)=2.186 E(BOND)=313.374 E(ANGL)=170.397 | | E(DIHE)=695.234 E(IMPR)=66.059 E(VDW )=610.526 E(ELEC)=-15085.146 | | E(HARM)=10.976 E(CDIH)=1.421 E(NCS )=0.000 E(NOE )=6.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13230.594 grad(E)=1.735 E(BOND)=298.038 E(ANGL)=177.261 | | E(DIHE)=694.401 E(IMPR)=67.711 E(VDW )=610.663 E(ELEC)=-15100.545 | | E(HARM)=13.975 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=6.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13232.560 grad(E)=2.286 E(BOND)=296.651 E(ANGL)=181.040 | | E(DIHE)=694.051 E(IMPR)=68.456 E(VDW )=610.864 E(ELEC)=-15107.138 | | E(HARM)=15.417 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=6.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13253.298 grad(E)=2.440 E(BOND)=289.003 E(ANGL)=198.750 | | E(DIHE)=692.805 E(IMPR)=69.677 E(VDW )=613.914 E(ELEC)=-15146.052 | | E(HARM)=21.077 E(CDIH)=1.201 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-13253.371 grad(E)=2.299 E(BOND)=288.460 E(ANGL)=197.578 | | E(DIHE)=692.874 E(IMPR)=69.605 E(VDW )=613.720 E(ELEC)=-15143.868 | | E(HARM)=20.725 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=6.330 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13281.165 grad(E)=2.256 E(BOND)=284.838 E(ANGL)=202.961 | | E(DIHE)=691.949 E(IMPR)=70.597 E(VDW )=617.417 E(ELEC)=-15183.708 | | E(HARM)=27.116 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0003 ----------------------- | Etotal =-13284.704 grad(E)=3.181 E(BOND)=290.882 E(ANGL)=207.441 | | E(DIHE)=691.488 E(IMPR)=71.165 E(VDW )=619.559 E(ELEC)=-15204.089 | | E(HARM)=30.865 E(CDIH)=1.918 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-13328.575 grad(E)=2.481 E(BOND)=295.254 E(ANGL)=214.475 | | E(DIHE)=690.216 E(IMPR)=72.015 E(VDW )=624.968 E(ELEC)=-15277.015 | | E(HARM)=43.499 E(CDIH)=2.115 E(NCS )=0.000 E(NOE )=5.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 457175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-13336.642 grad(E)=3.513 E(BOND)=312.303 E(ANGL)=223.094 | | E(DIHE)=689.405 E(IMPR)=72.737 E(VDW )=629.258 E(ELEC)=-15325.296 | | E(HARM)=53.389 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=5.859 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13390.394 grad(E)=3.440 E(BOND)=337.281 E(ANGL)=242.247 | | E(DIHE)=687.189 E(IMPR)=73.526 E(VDW )=642.191 E(ELEC)=-15463.695 | | E(HARM)=83.000 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=6.092 | | 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= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-13390.450 grad(E)=3.548 E(BOND)=339.371 E(ANGL)=243.181 | | E(DIHE)=687.117 E(IMPR)=73.564 E(VDW )=642.687 E(ELEC)=-15468.373 | | E(HARM)=84.130 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=6.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13441.769 grad(E)=3.390 E(BOND)=355.591 E(ANGL)=246.114 | | E(DIHE)=685.030 E(IMPR)=73.259 E(VDW )=660.624 E(ELEC)=-15592.087 | | E(HARM)=121.657 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=6.795 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13441.899 grad(E)=3.233 E(BOND)=352.849 E(ANGL)=245.639 | | E(DIHE)=685.128 E(IMPR)=73.254 E(VDW )=659.679 E(ELEC)=-15586.086 | | E(HARM)=119.662 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13484.928 grad(E)=3.127 E(BOND)=348.806 E(ANGL)=243.629 | | E(DIHE)=683.569 E(IMPR)=73.723 E(VDW )=675.513 E(ELEC)=-15670.570 | | E(HARM)=151.920 E(CDIH)=1.026 E(NCS )=0.000 E(NOE )=7.456 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13484.969 grad(E)=3.220 E(BOND)=349.694 E(ANGL)=243.757 | | E(DIHE)=683.521 E(IMPR)=73.743 E(VDW )=676.050 E(ELEC)=-15673.277 | | E(HARM)=153.026 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=7.484 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13525.935 grad(E)=3.227 E(BOND)=337.406 E(ANGL)=242.067 | | E(DIHE)=681.993 E(IMPR)=74.062 E(VDW )=691.090 E(ELEC)=-15751.613 | | E(HARM)=189.554 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=8.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13525.993 grad(E)=3.111 E(BOND)=336.758 E(ANGL)=241.824 | | E(DIHE)=682.046 E(IMPR)=74.035 E(VDW )=690.503 E(ELEC)=-15748.752 | | E(HARM)=188.137 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=8.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13559.379 grad(E)=2.761 E(BOND)=316.143 E(ANGL)=243.659 | | E(DIHE)=680.302 E(IMPR)=75.319 E(VDW )=702.193 E(ELEC)=-15810.546 | | E(HARM)=223.148 E(CDIH)=1.402 E(NCS )=0.000 E(NOE )=9.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= -0.0001 ----------------------- | Etotal =-13559.896 grad(E)=2.446 E(BOND)=315.434 E(ANGL)=242.636 | | E(DIHE)=680.489 E(IMPR)=75.136 E(VDW )=700.809 E(ELEC)=-15803.706 | | E(HARM)=219.083 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=8.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13582.267 grad(E)=2.131 E(BOND)=311.681 E(ANGL)=241.780 | | E(DIHE)=679.498 E(IMPR)=75.575 E(VDW )=706.141 E(ELEC)=-15845.309 | | E(HARM)=237.994 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=9.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0001 ----------------------- | Etotal =-13582.566 grad(E)=2.360 E(BOND)=313.227 E(ANGL)=242.059 | | E(DIHE)=679.372 E(IMPR)=75.653 E(VDW )=706.881 E(ELEC)=-15850.716 | | E(HARM)=240.542 E(CDIH)=1.287 E(NCS )=0.000 E(NOE )=9.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13602.103 grad(E)=2.469 E(BOND)=320.573 E(ANGL)=242.262 | | E(DIHE)=677.780 E(IMPR)=75.939 E(VDW )=712.623 E(ELEC)=-15902.200 | | E(HARM)=260.238 E(CDIH)=1.540 E(NCS )=0.000 E(NOE )=9.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13602.182 grad(E)=2.332 E(BOND)=319.204 E(ANGL)=242.023 | | E(DIHE)=677.874 E(IMPR)=75.913 E(VDW )=712.255 E(ELEC)=-15899.121 | | E(HARM)=259.019 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=9.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13623.549 grad(E)=2.026 E(BOND)=323.329 E(ANGL)=240.511 | | E(DIHE)=676.362 E(IMPR)=76.411 E(VDW )=719.853 E(ELEC)=-15946.751 | | E(HARM)=276.524 E(CDIH)=1.222 E(NCS )=0.000 E(NOE )=8.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13623.941 grad(E)=2.260 E(BOND)=326.106 E(ANGL)=240.821 | | E(DIHE)=676.131 E(IMPR)=76.514 E(VDW )=721.102 E(ELEC)=-15954.158 | | E(HARM)=279.352 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=8.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 457917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13638.000 grad(E)=2.630 E(BOND)=338.510 E(ANGL)=241.509 | | E(DIHE)=674.656 E(IMPR)=76.770 E(VDW )=730.195 E(ELEC)=-16006.978 | | E(HARM)=297.310 E(CDIH)=1.284 E(NCS )=0.000 E(NOE )=8.745 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13639.305 grad(E)=2.066 E(BOND)=332.209 E(ANGL)=240.651 | | E(DIHE)=674.985 E(IMPR)=76.679 E(VDW )=728.059 E(ELEC)=-15995.034 | | E(HARM)=293.127 E(CDIH)=1.237 E(NCS )=0.000 E(NOE )=8.782 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13655.315 grad(E)=1.841 E(BOND)=333.235 E(ANGL)=241.649 | | E(DIHE)=673.979 E(IMPR)=77.053 E(VDW )=731.029 E(ELEC)=-16024.734 | | E(HARM)=303.036 E(CDIH)=0.914 E(NCS )=0.000 E(NOE )=8.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13656.747 grad(E)=2.325 E(BOND)=337.298 E(ANGL)=242.907 | | E(DIHE)=673.579 E(IMPR)=77.272 E(VDW )=732.324 E(ELEC)=-16036.698 | | E(HARM)=307.187 E(CDIH)=0.944 E(NCS )=0.000 E(NOE )=8.441 | | 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= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-13676.597 grad(E)=1.925 E(BOND)=335.760 E(ANGL)=247.035 | | E(DIHE)=672.088 E(IMPR)=77.613 E(VDW )=734.834 E(ELEC)=-16074.611 | | E(HARM)=321.580 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=8.022 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4790 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4790 atoms have been selected out of 4790 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1847 atoms have been selected out of 4790 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.52669 7.99115 17.30080 velocity [A/ps] : 0.00745 -0.01060 -0.01563 ang. mom. [amu A/ps] : 7821.28172 157756.95135 -42205.34614 kin. ener. [Kcal/mol] : 0.11799 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.52669 7.99115 17.30080 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)=-12596.281 E(kin)=1401.896 temperature=98.186 | | Etotal =-13998.177 grad(E)=1.958 E(BOND)=335.760 E(ANGL)=247.035 | | E(DIHE)=672.088 E(IMPR)=77.613 E(VDW )=734.834 E(ELEC)=-16074.611 | | E(HARM)=0.000 E(CDIH)=1.081 E(NCS )=0.000 E(NOE )=8.022 | | 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 458269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11286.502 E(kin)=1274.933 temperature=89.294 | | Etotal =-12561.435 grad(E)=16.340 E(BOND)=745.350 E(ANGL)=547.470 | | E(DIHE)=662.847 E(IMPR)=82.034 E(VDW )=691.291 E(ELEC)=-15797.859 | | E(HARM)=494.477 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=10.325 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11766.145 E(kin)=1217.641 temperature=85.281 | | Etotal =-12983.786 grad(E)=13.428 E(BOND)=597.431 E(ANGL)=459.853 | | E(DIHE)=669.164 E(IMPR)=80.190 E(VDW )=755.685 E(ELEC)=-15925.409 | | E(HARM)=366.647 E(CDIH)=2.205 E(NCS )=0.000 E(NOE )=10.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=415.043 E(kin)=151.086 temperature=10.582 | | Etotal =333.423 grad(E)=2.369 E(BOND)=79.096 E(ANGL)=68.122 | | E(DIHE)=3.483 E(IMPR)=4.384 E(VDW )=36.936 E(ELEC)=87.308 | | E(HARM)=169.495 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=0.811 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11480.642 E(kin)=1440.604 temperature=100.897 | | Etotal =-12921.246 grad(E)=15.319 E(BOND)=578.716 E(ANGL)=558.334 | | E(DIHE)=651.848 E(IMPR)=92.828 E(VDW )=817.580 E(ELEC)=-16082.154 | | E(HARM)=445.211 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=11.823 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11367.899 E(kin)=1465.696 temperature=102.654 | | Etotal =-12833.595 grad(E)=14.561 E(BOND)=628.192 E(ANGL)=523.377 | | E(DIHE)=655.530 E(IMPR)=90.843 E(VDW )=754.305 E(ELEC)=-15991.770 | | E(HARM)=491.031 E(CDIH)=2.959 E(NCS )=0.000 E(NOE )=11.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.174 E(kin)=99.301 temperature=6.955 | | Etotal =114.239 grad(E)=1.542 E(BOND)=69.686 E(ANGL)=51.934 | | E(DIHE)=4.387 E(IMPR)=6.525 E(VDW )=40.191 E(ELEC)=103.607 | | E(HARM)=25.510 E(CDIH)=0.712 E(NCS )=0.000 E(NOE )=0.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11567.022 E(kin)=1341.668 temperature=93.968 | | Etotal =-12908.691 grad(E)=13.994 E(BOND)=612.811 E(ANGL)=491.615 | | E(DIHE)=662.347 E(IMPR)=85.516 E(VDW )=754.995 E(ELEC)=-15958.590 | | E(HARM)=428.839 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=11.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=357.284 E(kin)=178.120 temperature=12.475 | | Etotal =260.289 grad(E)=2.077 E(BOND)=76.110 E(ANGL)=68.394 | | E(DIHE)=7.884 E(IMPR)=7.699 E(VDW )=38.604 E(ELEC)=101.388 | | E(HARM)=136.226 E(CDIH)=0.835 E(NCS )=0.000 E(NOE )=1.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458113 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11460.087 E(kin)=1496.706 temperature=104.826 | | Etotal =-12956.794 grad(E)=13.265 E(BOND)=605.164 E(ANGL)=472.713 | | E(DIHE)=667.787 E(IMPR)=95.843 E(VDW )=720.223 E(ELEC)=-15990.308 | | E(HARM)=460.844 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=9.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11471.018 E(kin)=1426.207 temperature=99.889 | | Etotal =-12897.225 grad(E)=14.207 E(BOND)=619.193 E(ANGL)=517.302 | | E(DIHE)=658.689 E(IMPR)=96.658 E(VDW )=768.950 E(ELEC)=-16018.943 | | E(HARM)=445.496 E(CDIH)=3.126 E(NCS )=0.000 E(NOE )=12.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.385 E(kin)=82.650 temperature=5.789 | | Etotal =79.504 grad(E)=1.314 E(BOND)=57.441 E(ANGL)=36.601 | | E(DIHE)=4.682 E(IMPR)=2.731 E(VDW )=31.390 E(ELEC)=31.417 | | E(HARM)=9.484 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=1.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11535.021 E(kin)=1369.848 temperature=95.941 | | Etotal =-12904.869 grad(E)=14.065 E(BOND)=614.939 E(ANGL)=500.177 | | E(DIHE)=661.128 E(IMPR)=89.230 E(VDW )=759.647 E(ELEC)=-15978.707 | | E(HARM)=434.391 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=11.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=295.312 E(kin)=158.166 temperature=11.078 | | Etotal =217.492 grad(E)=1.861 E(BOND)=70.503 E(ANGL)=60.923 | | E(DIHE)=7.192 E(IMPR)=8.342 E(VDW )=36.949 E(ELEC)=89.395 | | E(HARM)=111.639 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=1.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11520.725 E(kin)=1365.652 temperature=95.648 | | Etotal =-12886.377 grad(E)=14.751 E(BOND)=671.527 E(ANGL)=479.648 | | E(DIHE)=680.420 E(IMPR)=83.428 E(VDW )=799.873 E(ELEC)=-16063.183 | | E(HARM)=449.159 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=9.493 | | 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)=-11502.758 E(kin)=1436.597 temperature=100.616 | | Etotal =-12939.355 grad(E)=14.189 E(BOND)=611.548 E(ANGL)=483.256 | | E(DIHE)=673.509 E(IMPR)=90.181 E(VDW )=748.172 E(ELEC)=-16008.028 | | E(HARM)=449.556 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=10.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.156 E(kin)=59.756 temperature=4.185 | | Etotal =55.951 grad(E)=0.819 E(BOND)=43.599 E(ANGL)=25.265 | | E(DIHE)=3.630 E(IMPR)=3.249 E(VDW )=30.510 E(ELEC)=29.673 | | E(HARM)=3.328 E(CDIH)=0.843 E(NCS )=0.000 E(NOE )=1.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11526.955 E(kin)=1386.535 temperature=97.110 | | Etotal =-12913.490 grad(E)=14.096 E(BOND)=614.091 E(ANGL)=495.947 | | E(DIHE)=664.223 E(IMPR)=89.468 E(VDW )=756.778 E(ELEC)=-15986.037 | | E(HARM)=438.182 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=11.180 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=256.241 E(kin)=143.145 temperature=10.026 | | Etotal =191.005 grad(E)=1.663 E(BOND)=64.849 E(ANGL)=54.745 | | E(DIHE)=8.416 E(IMPR)=7.416 E(VDW )=35.795 E(ELEC)=79.843 | | E(HARM)=96.919 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=1.445 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.52632 7.99162 17.30318 velocity [A/ps] : 0.01453 0.03099 -0.02293 ang. mom. [amu A/ps] : 2695.40041-101559.30354 -22979.06348 kin. ener. [Kcal/mol] : 0.48569 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: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1847 atoms have been selected out of 4790 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.52632 7.99162 17.30318 velocity [A/ps] : 0.03611 0.00735 0.01118 ang. mom. [amu A/ps] : 62015.84360 190235.59487-131532.69204 kin. ener. [Kcal/mol] : 0.42453 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.52632 7.99162 17.30318 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)=-10454.996 E(kin)=2880.540 temperature=201.747 | | Etotal =-13335.535 grad(E)=14.463 E(BOND)=671.527 E(ANGL)=479.648 | | E(DIHE)=680.420 E(IMPR)=83.428 E(VDW )=799.873 E(ELEC)=-16063.183 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=9.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 458288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8594.106 E(kin)=2680.585 temperature=187.743 | | Etotal =-11274.691 grad(E)=23.454 E(BOND)=1231.070 E(ANGL)=870.985 | | E(DIHE)=667.422 E(IMPR)=102.909 E(VDW )=701.276 E(ELEC)=-15725.921 | | E(HARM)=862.885 E(CDIH)=5.179 E(NCS )=0.000 E(NOE )=9.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-9328.481 E(kin)=2551.027 temperature=178.669 | | Etotal =-11879.508 grad(E)=21.182 E(BOND)=1024.120 E(ANGL)=764.700 | | E(DIHE)=674.858 E(IMPR)=95.492 E(VDW )=797.655 E(ELEC)=-15917.772 | | E(HARM)=663.958 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=12.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=603.989 E(kin)=177.598 temperature=12.439 | | Etotal =507.468 grad(E)=1.852 E(BOND)=99.661 E(ANGL)=89.410 | | E(DIHE)=3.984 E(IMPR)=5.516 E(VDW )=53.016 E(ELEC)=119.684 | | E(HARM)=289.769 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=1.853 | | 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 458758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8652.349 E(kin)=2899.244 temperature=203.057 | | Etotal =-11551.593 grad(E)=23.368 E(BOND)=1073.214 E(ANGL)=892.711 | | E(DIHE)=664.061 E(IMPR)=99.301 E(VDW )=860.230 E(ELEC)=-15959.404 | | E(HARM)=795.363 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=17.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8590.215 E(kin)=2872.140 temperature=201.159 | | Etotal =-11462.355 grad(E)=22.697 E(BOND)=1120.509 E(ANGL)=867.077 | | E(DIHE)=664.818 E(IMPR)=101.909 E(VDW )=798.455 E(ELEC)=-15865.596 | | E(HARM)=829.769 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=15.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.982 E(kin)=98.949 temperature=6.930 | | Etotal =101.076 grad(E)=0.942 E(BOND)=72.052 E(ANGL)=51.716 | | E(DIHE)=1.048 E(IMPR)=2.217 E(VDW )=50.310 E(ELEC)=82.485 | | E(HARM)=16.330 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8959.348 E(kin)=2711.584 temperature=189.914 | | Etotal =-11670.931 grad(E)=21.939 E(BOND)=1072.315 E(ANGL)=815.888 | | E(DIHE)=669.838 E(IMPR)=98.700 E(VDW )=798.055 E(ELEC)=-15891.684 | | E(HARM)=746.863 E(CDIH)=4.943 E(NCS )=0.000 E(NOE )=14.151 | | 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)=564.776 E(kin)=215.510 temperature=15.094 | | Etotal =421.158 grad(E)=1.653 E(BOND)=99.421 E(ANGL)=89.188 | | E(DIHE)=5.804 E(IMPR)=5.288 E(VDW )=51.682 E(ELEC)=106.040 | | E(HARM)=221.336 E(CDIH)=1.507 E(NCS )=0.000 E(NOE )=2.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8627.105 E(kin)=2858.955 temperature=200.235 | | Etotal =-11486.060 grad(E)=22.430 E(BOND)=1119.781 E(ANGL)=815.635 | | E(DIHE)=676.614 E(IMPR)=85.522 E(VDW )=755.679 E(ELEC)=-15775.114 | | E(HARM)=816.771 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=15.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8660.453 E(kin)=2849.569 temperature=199.578 | | Etotal =-11510.022 grad(E)=22.530 E(BOND)=1108.469 E(ANGL)=849.378 | | E(DIHE)=668.016 E(IMPR)=91.956 E(VDW )=819.821 E(ELEC)=-15842.524 | | E(HARM)=775.452 E(CDIH)=4.854 E(NCS )=0.000 E(NOE )=14.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.064 E(kin)=85.702 temperature=6.002 | | Etotal =84.473 grad(E)=0.886 E(BOND)=58.511 E(ANGL)=39.294 | | E(DIHE)=5.649 E(IMPR)=5.165 E(VDW )=35.358 E(ELEC)=45.768 | | E(HARM)=22.011 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=2.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8859.716 E(kin)=2757.579 temperature=193.135 | | Etotal =-11617.295 grad(E)=22.136 E(BOND)=1084.366 E(ANGL)=827.051 | | E(DIHE)=669.231 E(IMPR)=96.452 E(VDW )=805.310 E(ELEC)=-15875.297 | | E(HARM)=756.393 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=14.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=482.262 E(kin)=194.016 temperature=13.589 | | Etotal =355.502 grad(E)=1.470 E(BOND)=89.562 E(ANGL)=77.891 | | E(DIHE)=5.817 E(IMPR)=6.136 E(VDW )=47.987 E(ELEC)=93.443 | | E(HARM)=181.667 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=2.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8680.568 E(kin)=2931.206 temperature=205.296 | | Etotal =-11611.774 grad(E)=21.812 E(BOND)=1097.840 E(ANGL)=765.983 | | E(DIHE)=677.105 E(IMPR)=93.219 E(VDW )=853.378 E(ELEC)=-15850.014 | | E(HARM)=732.506 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=12.753 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8634.710 E(kin)=2866.800 temperature=200.785 | | Etotal =-11501.510 grad(E)=22.582 E(BOND)=1106.815 E(ANGL)=834.762 | | E(DIHE)=680.524 E(IMPR)=92.986 E(VDW )=785.291 E(ELEC)=-15799.069 | | E(HARM)=777.087 E(CDIH)=4.887 E(NCS )=0.000 E(NOE )=15.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.227 E(kin)=64.666 temperature=4.529 | | Etotal =65.913 grad(E)=0.601 E(BOND)=49.308 E(ANGL)=32.332 | | E(DIHE)=2.554 E(IMPR)=2.167 E(VDW )=38.235 E(ELEC)=33.146 | | E(HARM)=28.600 E(CDIH)=1.241 E(NCS )=0.000 E(NOE )=0.976 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8803.465 E(kin)=2784.884 temperature=195.048 | | Etotal =-11588.349 grad(E)=22.248 E(BOND)=1089.978 E(ANGL)=828.979 | | E(DIHE)=672.054 E(IMPR)=95.586 E(VDW )=800.305 E(ELEC)=-15856.240 | | E(HARM)=761.566 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=14.516 | | 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)=428.924 E(kin)=177.521 temperature=12.433 | | Etotal =313.666 grad(E)=1.322 E(BOND)=81.966 E(ANGL)=69.446 | | E(DIHE)=7.136 E(IMPR)=5.627 E(VDW )=46.558 E(ELEC)=88.955 | | E(HARM)=158.231 E(CDIH)=1.438 E(NCS )=0.000 E(NOE )=2.400 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.52991 7.99310 17.30249 velocity [A/ps] : 0.00615 -0.00804 0.01037 ang. mom. [amu A/ps] : 168510.48226-149706.31587 114766.76956 kin. ener. [Kcal/mol] : 0.06007 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: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1847 atoms have been selected out of 4790 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.52991 7.99310 17.30249 velocity [A/ps] : -0.00432 0.00889 -0.02679 ang. mom. [amu A/ps] : -87881.14752-115858.81273 26145.58038 kin. ener. [Kcal/mol] : 0.23346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.52991 7.99310 17.30249 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)=-7957.498 E(kin)=4386.782 temperature=307.241 | | Etotal =-12344.280 grad(E)=21.355 E(BOND)=1097.840 E(ANGL)=765.983 | | E(DIHE)=677.105 E(IMPR)=93.219 E(VDW )=853.378 E(ELEC)=-15850.014 | | E(HARM)=0.000 E(CDIH)=5.456 E(NCS )=0.000 E(NOE )=12.753 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5726.364 E(kin)=4167.867 temperature=291.909 | | Etotal =-9894.231 grad(E)=28.559 E(BOND)=1603.132 E(ANGL)=1190.364 | | E(DIHE)=668.060 E(IMPR)=97.974 E(VDW )=652.305 E(ELEC)=-15318.345 | | E(HARM)=1183.186 E(CDIH)=9.765 E(NCS )=0.000 E(NOE )=19.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6640.688 E(kin)=3916.216 temperature=274.284 | | Etotal =-10556.904 grad(E)=26.914 E(BOND)=1466.920 E(ANGL)=1066.034 | | E(DIHE)=675.252 E(IMPR)=94.540 E(VDW )=802.228 E(ELEC)=-15616.947 | | E(HARM)=928.752 E(CDIH)=7.855 E(NCS )=0.000 E(NOE )=18.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=746.236 E(kin)=205.899 temperature=14.421 | | Etotal =645.386 grad(E)=1.616 E(BOND)=113.798 E(ANGL)=97.822 | | E(DIHE)=3.289 E(IMPR)=1.903 E(VDW )=104.400 E(ELEC)=192.062 | | E(HARM)=398.293 E(CDIH)=2.039 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5695.148 E(kin)=4276.323 temperature=299.505 | | Etotal =-9971.472 grad(E)=29.391 E(BOND)=1597.771 E(ANGL)=1267.881 | | E(DIHE)=651.476 E(IMPR)=106.725 E(VDW )=907.129 E(ELEC)=-15660.647 | | E(HARM)=1134.234 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=20.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5687.929 E(kin)=4282.748 temperature=299.955 | | Etotal =-9970.678 grad(E)=28.550 E(BOND)=1600.599 E(ANGL)=1177.869 | | E(DIHE)=656.739 E(IMPR)=102.875 E(VDW )=790.118 E(ELEC)=-15485.616 | | E(HARM)=1160.854 E(CDIH)=6.158 E(NCS )=0.000 E(NOE )=19.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.929 E(kin)=80.355 temperature=5.628 | | Etotal =80.255 grad(E)=0.813 E(BOND)=50.885 E(ANGL)=57.490 | | E(DIHE)=4.963 E(IMPR)=1.808 E(VDW )=76.392 E(ELEC)=102.910 | | E(HARM)=33.769 E(CDIH)=2.047 E(NCS )=0.000 E(NOE )=1.567 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6164.309 E(kin)=4099.482 temperature=287.119 | | Etotal =-10263.791 grad(E)=27.732 E(BOND)=1533.760 E(ANGL)=1121.951 | | E(DIHE)=665.996 E(IMPR)=98.707 E(VDW )=796.173 E(ELEC)=-15551.281 | | E(HARM)=1044.803 E(CDIH)=7.006 E(NCS )=0.000 E(NOE )=19.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=711.021 E(kin)=240.857 temperature=16.869 | | Etotal =545.342 grad(E)=1.518 E(BOND)=110.621 E(ANGL)=97.795 | | E(DIHE)=10.169 E(IMPR)=4.562 E(VDW )=91.675 E(ELEC)=167.484 | | E(HARM)=305.543 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=2.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5782.308 E(kin)=4276.863 temperature=299.543 | | Etotal =-10059.171 grad(E)=27.977 E(BOND)=1567.765 E(ANGL)=1149.733 | | E(DIHE)=662.049 E(IMPR)=102.603 E(VDW )=760.264 E(ELEC)=-15436.222 | | E(HARM)=1112.258 E(CDIH)=6.980 E(NCS )=0.000 E(NOE )=15.399 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5767.714 E(kin)=4295.867 temperature=300.874 | | Etotal =-10063.581 grad(E)=28.321 E(BOND)=1589.201 E(ANGL)=1163.601 | | E(DIHE)=655.809 E(IMPR)=103.548 E(VDW )=844.281 E(ELEC)=-15536.931 | | E(HARM)=1089.830 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=20.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.434 E(kin)=74.551 temperature=5.221 | | Etotal =72.792 grad(E)=0.802 E(BOND)=48.136 E(ANGL)=50.700 | | E(DIHE)=4.159 E(IMPR)=3.004 E(VDW )=49.826 E(ELEC)=70.745 | | E(HARM)=15.889 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=2.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6032.111 E(kin)=4164.944 temperature=291.704 | | Etotal =-10197.054 grad(E)=27.928 E(BOND)=1552.240 E(ANGL)=1135.834 | | E(DIHE)=662.600 E(IMPR)=100.321 E(VDW )=812.209 E(ELEC)=-15546.498 | | E(HARM)=1059.812 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=19.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=610.084 E(kin)=221.580 temperature=15.519 | | Etotal =457.098 grad(E)=1.352 E(BOND)=98.048 E(ANGL)=87.283 | | E(DIHE)=9.888 E(IMPR)=4.700 E(VDW )=83.335 E(ELEC)=142.880 | | E(HARM)=250.544 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=2.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5834.619 E(kin)=4451.772 temperature=311.793 | | Etotal =-10286.391 grad(E)=27.137 E(BOND)=1509.621 E(ANGL)=1075.890 | | E(DIHE)=682.537 E(IMPR)=104.601 E(VDW )=848.192 E(ELEC)=-15534.709 | | E(HARM)=1004.577 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=15.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5759.418 E(kin)=4296.931 temperature=300.948 | | Etotal =-10056.349 grad(E)=28.322 E(BOND)=1581.473 E(ANGL)=1178.507 | | E(DIHE)=675.382 E(IMPR)=109.213 E(VDW )=793.771 E(ELEC)=-15525.509 | | E(HARM)=1105.641 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=19.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.686 E(kin)=72.360 temperature=5.068 | | Etotal =82.065 grad(E)=0.709 E(BOND)=45.326 E(ANGL)=48.201 | | E(DIHE)=5.592 E(IMPR)=3.620 E(VDW )=45.744 E(ELEC)=54.111 | | E(HARM)=48.704 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5963.937 E(kin)=4197.941 temperature=294.015 | | Etotal =-10161.878 grad(E)=28.027 E(BOND)=1559.548 E(ANGL)=1146.503 | | E(DIHE)=665.796 E(IMPR)=102.544 E(VDW )=807.600 E(ELEC)=-15541.251 | | E(HARM)=1071.270 E(CDIH)=6.705 E(NCS )=0.000 E(NOE )=19.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=541.490 E(kin)=203.467 temperature=14.250 | | Etotal =402.616 grad(E)=1.235 E(BOND)=88.791 E(ANGL)=81.462 | | E(DIHE)=10.572 E(IMPR)=5.888 E(VDW )=76.128 E(ELEC)=126.987 | | E(HARM)=219.240 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.52537 7.99723 17.29754 velocity [A/ps] : 0.02020 -0.00201 -0.02382 ang. mom. [amu A/ps] : -33134.19524 39212.94438 -58861.10351 kin. ener. [Kcal/mol] : 0.28033 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: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1847 atoms have been selected out of 4790 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.52537 7.99723 17.29754 velocity [A/ps] : 0.03374 0.00652 0.03495 ang. mom. [amu A/ps] : -19125.33087-304160.63411-128623.91160 kin. ener. [Kcal/mol] : 0.68749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.52537 7.99723 17.29754 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)=-5693.887 E(kin)=5597.080 temperature=392.008 | | Etotal =-11290.967 grad(E)=26.664 E(BOND)=1509.621 E(ANGL)=1075.890 | | E(DIHE)=682.537 E(IMPR)=104.601 E(VDW )=848.192 E(ELEC)=-15534.709 | | E(HARM)=0.000 E(CDIH)=7.424 E(NCS )=0.000 E(NOE )=15.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2711.238 E(kin)=5565.911 temperature=389.825 | | Etotal =-8277.149 grad(E)=34.077 E(BOND)=2146.989 E(ANGL)=1572.586 | | E(DIHE)=670.442 E(IMPR)=121.617 E(VDW )=679.192 E(ELEC)=-15049.867 | | E(HARM)=1558.585 E(CDIH)=3.645 E(NCS )=0.000 E(NOE )=19.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3944.643 E(kin)=5224.586 temperature=365.919 | | Etotal =-9169.229 grad(E)=31.940 E(BOND)=1931.203 E(ANGL)=1424.546 | | E(DIHE)=678.952 E(IMPR)=112.153 E(VDW )=785.166 E(ELEC)=-15313.697 | | E(HARM)=1184.054 E(CDIH)=7.564 E(NCS )=0.000 E(NOE )=20.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=967.818 E(kin)=234.442 temperature=16.420 | | Etotal =832.362 grad(E)=1.823 E(BOND)=149.509 E(ANGL)=119.662 | | E(DIHE)=3.863 E(IMPR)=7.441 E(VDW )=86.795 E(ELEC)=178.028 | | E(HARM)=527.097 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=4.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2844.572 E(kin)=5566.516 temperature=389.868 | | Etotal =-8411.089 grad(E)=34.923 E(BOND)=2213.575 E(ANGL)=1622.510 | | E(DIHE)=669.129 E(IMPR)=124.570 E(VDW )=918.270 E(ELEC)=-15407.093 | | E(HARM)=1416.276 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=21.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2770.519 E(kin)=5735.305 temperature=401.689 | | Etotal =-8505.824 grad(E)=33.734 E(BOND)=2111.680 E(ANGL)=1550.793 | | E(DIHE)=672.342 E(IMPR)=120.748 E(VDW )=794.137 E(ELEC)=-15188.337 | | E(HARM)=1402.824 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=21.294 | | 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)=76.002 E(kin)=104.829 temperature=7.342 | | Etotal =126.436 grad(E)=0.977 E(BOND)=61.043 E(ANGL)=68.502 | | E(DIHE)=5.249 E(IMPR)=3.483 E(VDW )=79.888 E(ELEC)=134.453 | | E(HARM)=43.173 E(CDIH)=2.412 E(NCS )=0.000 E(NOE )=3.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3357.581 E(kin)=5479.945 temperature=383.804 | | Etotal =-8837.526 grad(E)=32.837 E(BOND)=2021.441 E(ANGL)=1487.669 | | E(DIHE)=675.647 E(IMPR)=116.451 E(VDW )=789.652 E(ELEC)=-15251.017 | | E(HARM)=1293.439 E(CDIH)=8.130 E(NCS )=0.000 E(NOE )=21.062 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=903.253 E(kin)=313.344 temperature=21.946 | | Etotal =681.493 grad(E)=1.716 E(BOND)=145.542 E(ANGL)=116.148 | | E(DIHE)=5.671 E(IMPR)=7.226 E(VDW )=83.534 E(ELEC)=169.748 | | E(HARM)=389.631 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=4.228 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2835.301 E(kin)=5739.517 temperature=401.984 | | Etotal =-8574.818 grad(E)=33.367 E(BOND)=2056.471 E(ANGL)=1529.144 | | E(DIHE)=674.650 E(IMPR)=112.205 E(VDW )=759.437 E(ELEC)=-15131.045 | | E(HARM)=1399.731 E(CDIH)=8.304 E(NCS )=0.000 E(NOE )=16.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2858.690 E(kin)=5711.579 temperature=400.027 | | Etotal =-8570.270 grad(E)=33.648 E(BOND)=2090.158 E(ANGL)=1525.034 | | E(DIHE)=665.524 E(IMPR)=116.220 E(VDW )=818.959 E(ELEC)=-15221.704 | | E(HARM)=1406.379 E(CDIH)=9.151 E(NCS )=0.000 E(NOE )=20.009 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.002 E(kin)=70.450 temperature=4.934 | | Etotal =73.784 grad(E)=0.645 E(BOND)=57.231 E(ANGL)=57.066 | | E(DIHE)=6.357 E(IMPR)=3.847 E(VDW )=58.648 E(ELEC)=89.264 | | E(HARM)=7.742 E(CDIH)=2.240 E(NCS )=0.000 E(NOE )=1.846 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3191.284 E(kin)=5557.157 temperature=389.212 | | Etotal =-8748.441 grad(E)=33.107 E(BOND)=2044.347 E(ANGL)=1500.124 | | E(DIHE)=672.273 E(IMPR)=116.374 E(VDW )=799.421 E(ELEC)=-15241.246 | | E(HARM)=1331.086 E(CDIH)=8.470 E(NCS )=0.000 E(NOE )=20.711 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=774.239 E(kin)=281.130 temperature=19.690 | | Etotal =572.110 grad(E)=1.499 E(BOND)=127.526 E(ANGL)=101.928 | | E(DIHE)=7.595 E(IMPR)=6.305 E(VDW )=77.391 E(ELEC)=148.515 | | E(HARM)=322.588 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=3.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2962.603 E(kin)=5877.788 temperature=411.668 | | Etotal =-8840.391 grad(E)=32.579 E(BOND)=2007.302 E(ANGL)=1479.198 | | E(DIHE)=681.989 E(IMPR)=108.518 E(VDW )=848.407 E(ELEC)=-15279.678 | | E(HARM)=1285.846 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=18.402 | | 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)=-2876.897 E(kin)=5735.618 temperature=401.711 | | Etotal =-8612.515 grad(E)=33.603 E(BOND)=2092.642 E(ANGL)=1508.059 | | E(DIHE)=682.850 E(IMPR)=108.587 E(VDW )=820.112 E(ELEC)=-15246.483 | | E(HARM)=1392.212 E(CDIH)=7.869 E(NCS )=0.000 E(NOE )=21.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.817 E(kin)=58.136 temperature=4.072 | | Etotal =74.935 grad(E)=0.515 E(BOND)=72.606 E(ANGL)=52.257 | | E(DIHE)=3.965 E(IMPR)=2.809 E(VDW )=31.843 E(ELEC)=61.976 | | E(HARM)=52.049 E(CDIH)=2.211 E(NCS )=0.000 E(NOE )=6.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3112.687 E(kin)=5601.772 temperature=392.337 | | Etotal =-8714.459 grad(E)=33.231 E(BOND)=2056.421 E(ANGL)=1502.108 | | E(DIHE)=674.917 E(IMPR)=114.427 E(VDW )=804.594 E(ELEC)=-15242.555 | | E(HARM)=1346.367 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=20.942 | | 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 200 steps ----------------------- | E(kin)+E(total)=684.387 E(kin)=257.084 temperature=18.006 | | Etotal =500.350 grad(E)=1.341 E(BOND)=118.120 E(ANGL)=92.122 | | E(DIHE)=8.257 E(IMPR)=6.570 E(VDW )=69.468 E(ELEC)=132.317 | | E(HARM)=281.825 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=4.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.52829 7.99746 17.30034 velocity [A/ps] : -0.00319 -0.01456 0.01842 ang. mom. [amu A/ps] : -48415.78188-304180.02028-233444.28170 kin. ener. [Kcal/mol] : 0.16071 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: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1847 atoms have been selected out of 4790 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.52829 7.99746 17.30034 velocity [A/ps] : -0.02136 0.00847 0.00156 ang. mom. [amu A/ps] : 196193.74107 -44003.33746 264427.99153 kin. ener. [Kcal/mol] : 0.15184 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.52829 7.99746 17.30034 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)=-2807.685 E(kin)=7318.551 temperature=512.577 | | Etotal =-10126.237 grad(E)=32.089 E(BOND)=2007.302 E(ANGL)=1479.198 | | E(DIHE)=681.989 E(IMPR)=108.518 E(VDW )=848.407 E(ELEC)=-15279.678 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=18.402 | | 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 459697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=228.882 E(kin)=6916.994 temperature=484.452 | | Etotal =-6688.112 grad(E)=38.719 E(BOND)=2732.676 E(ANGL)=1949.838 | | E(DIHE)=685.951 E(IMPR)=123.414 E(VDW )=603.446 E(ELEC)=-14741.255 | | E(HARM)=1920.351 E(CDIH)=15.935 E(NCS )=0.000 E(NOE )=21.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1139.081 E(kin)=6635.388 temperature=464.729 | | Etotal =-7774.469 grad(E)=36.735 E(BOND)=2428.035 E(ANGL)=1775.001 | | E(DIHE)=689.887 E(IMPR)=109.580 E(VDW )=750.208 E(ELEC)=-15014.766 | | E(HARM)=1451.572 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=26.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1039.172 E(kin)=247.217 temperature=17.315 | | Etotal =963.377 grad(E)=1.638 E(BOND)=170.614 E(ANGL)=129.610 | | E(DIHE)=6.583 E(IMPR)=7.517 E(VDW )=117.975 E(ELEC)=175.795 | | E(HARM)=656.237 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=171.083 E(kin)=7114.823 temperature=498.308 | | Etotal =-6943.740 grad(E)=39.391 E(BOND)=2682.666 E(ANGL)=2038.208 | | E(DIHE)=672.063 E(IMPR)=130.894 E(VDW )=885.044 E(ELEC)=-15093.803 | | E(HARM)=1705.559 E(CDIH)=9.029 E(NCS )=0.000 E(NOE )=26.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=207.060 E(kin)=7155.605 temperature=501.164 | | Etotal =-6948.545 grad(E)=38.577 E(BOND)=2638.954 E(ANGL)=1909.294 | | E(DIHE)=682.156 E(IMPR)=122.217 E(VDW )=730.218 E(ELEC)=-14829.951 | | E(HARM)=1764.948 E(CDIH)=9.916 E(NCS )=0.000 E(NOE )=23.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.374 E(kin)=97.915 temperature=6.858 | | Etotal =109.373 grad(E)=0.692 E(BOND)=61.355 E(ANGL)=75.052 | | E(DIHE)=5.857 E(IMPR)=4.374 E(VDW )=100.325 E(ELEC)=106.323 | | E(HARM)=49.964 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=3.780 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-466.011 E(kin)=6895.496 temperature=482.947 | | Etotal =-7361.507 grad(E)=37.656 E(BOND)=2533.494 E(ANGL)=1842.147 | | E(DIHE)=686.022 E(IMPR)=115.899 E(VDW )=740.213 E(ELEC)=-14922.358 | | E(HARM)=1608.260 E(CDIH)=9.473 E(NCS )=0.000 E(NOE )=25.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=997.330 E(kin)=320.949 temperature=22.479 | | Etotal =800.354 grad(E)=1.559 E(BOND)=166.007 E(ANGL)=125.397 | | E(DIHE)=7.332 E(IMPR)=8.817 E(VDW )=109.962 E(ELEC)=172.173 | | E(HARM)=491.043 E(CDIH)=3.668 E(NCS )=0.000 E(NOE )=4.866 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459741 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=51.503 E(kin)=7102.699 temperature=497.459 | | Etotal =-7051.196 grad(E)=38.576 E(BOND)=2647.234 E(ANGL)=1960.555 | | E(DIHE)=678.314 E(IMPR)=132.192 E(VDW )=752.325 E(ELEC)=-14919.372 | | E(HARM)=1660.429 E(CDIH)=6.538 E(NCS )=0.000 E(NOE )=30.590 | | 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 50 steps ----------------------------- | E(kin)+E(total)=68.030 E(kin)=7156.875 temperature=501.253 | | Etotal =-7088.845 grad(E)=38.350 E(BOND)=2597.172 E(ANGL)=1934.782 | | E(DIHE)=672.433 E(IMPR)=123.791 E(VDW )=790.208 E(ELEC)=-14924.143 | | E(HARM)=1679.741 E(CDIH)=9.858 E(NCS )=0.000 E(NOE )=27.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.309 E(kin)=79.917 temperature=5.597 | | Etotal =79.286 grad(E)=0.597 E(BOND)=43.102 E(ANGL)=60.808 | | E(DIHE)=4.115 E(IMPR)=4.984 E(VDW )=56.493 E(ELEC)=72.357 | | E(HARM)=17.591 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=3.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-287.997 E(kin)=6982.623 temperature=489.049 | | Etotal =-7270.620 grad(E)=37.887 E(BOND)=2554.720 E(ANGL)=1873.026 | | E(DIHE)=681.492 E(IMPR)=118.530 E(VDW )=756.878 E(ELEC)=-14922.953 | | E(HARM)=1632.087 E(CDIH)=9.602 E(NCS )=0.000 E(NOE )=25.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=852.693 E(kin)=293.229 temperature=20.537 | | Etotal =667.578 grad(E)=1.358 E(BOND)=141.041 E(ANGL)=116.715 | | E(DIHE)=9.084 E(IMPR)=8.599 E(VDW )=98.389 E(ELEC)=146.657 | | E(HARM)=402.476 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-51.402 E(kin)=7207.715 temperature=504.814 | | Etotal =-7259.116 grad(E)=37.791 E(BOND)=2580.812 E(ANGL)=1847.081 | | E(DIHE)=677.814 E(IMPR)=128.681 E(VDW )=810.228 E(ELEC)=-15013.106 | | E(HARM)=1662.193 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=36.295 | | 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)=-23.498 E(kin)=7157.458 temperature=501.294 | | Etotal =-7180.956 grad(E)=38.195 E(BOND)=2578.032 E(ANGL)=1895.749 | | E(DIHE)=676.221 E(IMPR)=129.928 E(VDW )=759.470 E(ELEC)=-14908.485 | | E(HARM)=1647.469 E(CDIH)=12.427 E(NCS )=0.000 E(NOE )=28.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.735 E(kin)=59.737 temperature=4.184 | | Etotal =57.061 grad(E)=0.426 E(BOND)=58.501 E(ANGL)=60.526 | | E(DIHE)=3.459 E(IMPR)=4.655 E(VDW )=26.729 E(ELEC)=61.654 | | E(HARM)=14.674 E(CDIH)=4.010 E(NCS )=0.000 E(NOE )=3.667 | | 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)=-221.872 E(kin)=7026.331 temperature=492.110 | | Etotal =-7248.204 grad(E)=37.964 E(BOND)=2560.548 E(ANGL)=1878.707 | | E(DIHE)=680.174 E(IMPR)=121.379 E(VDW )=757.526 E(ELEC)=-14919.336 | | E(HARM)=1635.933 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=26.557 | | E(COUP)=0.000 E(CARB)=0.000 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)=747.441 E(kin)=266.666 temperature=18.677 | | Etotal =580.144 grad(E)=1.203 E(BOND)=126.004 E(ANGL)=105.969 | | E(DIHE)=8.372 E(IMPR)=9.233 E(VDW )=86.256 E(ELEC)=130.846 | | E(HARM)=348.696 E(CDIH)=3.656 E(NCS )=0.000 E(NOE )=4.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.01033 -0.03827 0.07553 ang. mom. [amu A/ps] : 19133.76330 215248.99473 122264.57218 kin. ener. [Kcal/mol] : 2.08230 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: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4790 SELRPN: 0 atoms have been selected out of 4790 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.06226 0.00206 -0.02184 ang. mom. [amu A/ps] : 5167.79129 34515.11781 8107.91939 kin. ener. [Kcal/mol] : 1.24723 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 12199 exclusions, 4145 interactions(1-4) and 8054 GB exclusions NBONDS: found 459890 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)=-450.533 E(kin)=7115.148 temperature=498.331 | | Etotal =-7565.681 grad(E)=37.317 E(BOND)=2580.812 E(ANGL)=1847.081 | | E(DIHE)=2033.443 E(IMPR)=128.681 E(VDW )=810.228 E(ELEC)=-15013.106 | | E(HARM)=0.000 E(CDIH)=10.886 E(NCS )=0.000 E(NOE )=36.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 459646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-444.857 E(kin)=7205.033 temperature=504.626 | | Etotal =-7649.890 grad(E)=36.631 E(BOND)=2421.953 E(ANGL)=1970.985 | | E(DIHE)=1707.229 E(IMPR)=141.796 E(VDW )=581.164 E(ELEC)=-14535.819 | | E(HARM)=0.000 E(CDIH)=21.496 E(NCS )=0.000 E(NOE )=41.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-394.266 E(kin)=7138.974 temperature=499.999 | | Etotal =-7533.240 grad(E)=36.918 E(BOND)=2482.285 E(ANGL)=1983.938 | | E(DIHE)=1848.624 E(IMPR)=137.699 E(VDW )=750.032 E(ELEC)=-14776.816 | | E(HARM)=0.000 E(CDIH)=11.915 E(NCS )=0.000 E(NOE )=29.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.093 E(kin)=78.408 temperature=5.492 | | Etotal =92.341 grad(E)=0.356 E(BOND)=50.799 E(ANGL)=70.450 | | E(DIHE)=88.522 E(IMPR)=5.262 E(VDW )=78.279 E(ELEC)=141.203 | | E(HARM)=0.000 E(CDIH)=3.897 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 | ------------------------------------------------------------------------------- NBONDS: found 460036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-712.370 E(kin)=7164.282 temperature=501.772 | | Etotal =-7876.652 grad(E)=37.468 E(BOND)=2383.708 E(ANGL)=2106.504 | | E(DIHE)=1585.190 E(IMPR)=158.431 E(VDW )=495.955 E(ELEC)=-14649.351 | | E(HARM)=0.000 E(CDIH)=12.166 E(NCS )=0.000 E(NOE )=30.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-598.975 E(kin)=7174.394 temperature=502.480 | | Etotal =-7773.369 grad(E)=36.678 E(BOND)=2432.545 E(ANGL)=2023.206 | | E(DIHE)=1622.159 E(IMPR)=154.383 E(VDW )=513.255 E(ELEC)=-14572.446 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=40.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=81.991 E(kin)=61.605 temperature=4.315 | | Etotal =96.880 grad(E)=0.411 E(BOND)=53.443 E(ANGL)=38.458 | | E(DIHE)=39.334 E(IMPR)=8.676 E(VDW )=38.460 E(ELEC)=34.213 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=6.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-496.621 E(kin)=7156.684 temperature=501.240 | | Etotal =-7653.304 grad(E)=36.798 E(BOND)=2457.415 E(ANGL)=2003.572 | | E(DIHE)=1735.392 E(IMPR)=146.041 E(VDW )=631.644 E(ELEC)=-14674.631 | | E(HARM)=0.000 E(CDIH)=12.648 E(NCS )=0.000 E(NOE )=34.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=125.073 E(kin)=72.699 temperature=5.092 | | Etotal =152.878 grad(E)=0.403 E(BOND)=57.765 E(ANGL)=60.055 | | E(DIHE)=132.338 E(IMPR)=11.003 E(VDW )=133.489 E(ELEC)=144.901 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1053.062 E(kin)=7243.944 temperature=507.351 | | Etotal =-8297.006 grad(E)=36.303 E(BOND)=2339.271 E(ANGL)=2017.672 | | E(DIHE)=1609.815 E(IMPR)=162.809 E(VDW )=621.187 E(ELEC)=-15110.613 | | E(HARM)=0.000 E(CDIH)=15.099 E(NCS )=0.000 E(NOE )=47.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-886.475 E(kin)=7181.751 temperature=502.995 | | Etotal =-8068.226 grad(E)=36.325 E(BOND)=2397.793 E(ANGL)=2046.141 | | E(DIHE)=1590.110 E(IMPR)=153.393 E(VDW )=541.503 E(ELEC)=-14850.327 | | E(HARM)=0.000 E(CDIH)=11.862 E(NCS )=0.000 E(NOE )=41.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=82.577 E(kin)=64.207 temperature=4.497 | | Etotal =111.988 grad(E)=0.501 E(BOND)=53.616 E(ANGL)=43.198 | | E(DIHE)=10.292 E(IMPR)=8.793 E(VDW )=33.611 E(ELEC)=107.642 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=6.553 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-626.572 E(kin)=7165.039 temperature=501.825 | | Etotal =-7791.612 grad(E)=36.640 E(BOND)=2437.541 E(ANGL)=2017.762 | | E(DIHE)=1686.965 E(IMPR)=148.492 E(VDW )=601.597 E(ELEC)=-14733.196 | | E(HARM)=0.000 E(CDIH)=12.386 E(NCS )=0.000 E(NOE )=36.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=215.584 E(kin)=70.974 temperature=4.971 | | Etotal =240.872 grad(E)=0.491 E(BOND)=63.030 E(ANGL)=58.559 | | E(DIHE)=128.067 E(IMPR)=10.886 E(VDW )=118.582 E(ELEC)=157.225 | | E(HARM)=0.000 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=8.097 | | 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 467135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1286.456 E(kin)=7146.202 temperature=500.506 | | Etotal =-8432.658 grad(E)=35.894 E(BOND)=2315.078 E(ANGL)=2049.865 | | E(DIHE)=1620.017 E(IMPR)=168.045 E(VDW )=643.076 E(ELEC)=-15290.105 | | E(HARM)=0.000 E(CDIH)=24.641 E(NCS )=0.000 E(NOE )=36.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1185.447 E(kin)=7164.362 temperature=501.777 | | Etotal =-8349.809 grad(E)=36.042 E(BOND)=2367.238 E(ANGL)=2042.233 | | E(DIHE)=1615.759 E(IMPR)=163.858 E(VDW )=666.895 E(ELEC)=-15265.265 | | E(HARM)=0.000 E(CDIH)=15.858 E(NCS )=0.000 E(NOE )=43.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.278 E(kin)=45.647 temperature=3.197 | | Etotal =70.095 grad(E)=0.370 E(BOND)=40.376 E(ANGL)=30.509 | | E(DIHE)=13.026 E(IMPR)=4.560 E(VDW )=43.627 E(ELEC)=49.870 | | E(HARM)=0.000 E(CDIH)=6.415 E(NCS )=0.000 E(NOE )=8.694 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-766.291 E(kin)=7164.870 temperature=501.813 | | Etotal =-7931.161 grad(E)=36.491 E(BOND)=2419.965 E(ANGL)=2023.880 | | E(DIHE)=1669.163 E(IMPR)=152.333 E(VDW )=617.921 E(ELEC)=-14866.213 | | E(HARM)=0.000 E(CDIH)=13.254 E(NCS )=0.000 E(NOE )=38.536 | | 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 200 steps ----------------------- | E(kin)+E(total)=306.852 E(kin)=65.566 temperature=4.592 | | Etotal =321.193 grad(E)=0.531 E(BOND)=65.680 E(ANGL)=54.008 | | E(DIHE)=115.300 E(IMPR)=11.762 E(VDW )=108.727 E(ELEC)=268.779 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=8.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1415.999 E(kin)=7170.330 temperature=502.195 | | Etotal =-8586.330 grad(E)=35.271 E(BOND)=2293.367 E(ANGL)=2071.951 | | E(DIHE)=1587.904 E(IMPR)=174.239 E(VDW )=670.910 E(ELEC)=-15442.855 | | E(HARM)=0.000 E(CDIH)=18.825 E(NCS )=0.000 E(NOE )=39.329 | | 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)=-1330.725 E(kin)=7154.560 temperature=501.091 | | Etotal =-8485.285 grad(E)=35.844 E(BOND)=2341.706 E(ANGL)=2074.146 | | E(DIHE)=1607.406 E(IMPR)=174.731 E(VDW )=639.600 E(ELEC)=-15376.985 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=37.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.156 E(kin)=46.235 temperature=3.238 | | Etotal =69.550 grad(E)=0.408 E(BOND)=40.733 E(ANGL)=32.958 | | E(DIHE)=16.567 E(IMPR)=5.914 E(VDW )=13.426 E(ELEC)=39.635 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=6.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-879.178 E(kin)=7162.808 temperature=501.669 | | Etotal =-8041.986 grad(E)=36.361 E(BOND)=2404.313 E(ANGL)=2033.933 | | E(DIHE)=1656.812 E(IMPR)=156.813 E(VDW )=622.257 E(ELEC)=-14968.368 | | E(HARM)=0.000 E(CDIH)=13.878 E(NCS )=0.000 E(NOE )=38.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=355.960 E(kin)=62.319 temperature=4.365 | | Etotal =364.181 grad(E)=0.571 E(BOND)=69.013 E(ANGL)=54.360 | | E(DIHE)=106.303 E(IMPR)=14.069 E(VDW )=97.819 E(ELEC)=315.990 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=8.363 | | 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 480811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1483.082 E(kin)=7215.167 temperature=505.336 | | Etotal =-8698.249 grad(E)=34.933 E(BOND)=2280.854 E(ANGL)=2001.236 | | E(DIHE)=1567.800 E(IMPR)=171.537 E(VDW )=639.283 E(ELEC)=-15414.447 | | E(HARM)=0.000 E(CDIH)=18.726 E(NCS )=0.000 E(NOE )=36.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1445.251 E(kin)=7147.626 temperature=500.605 | | Etotal =-8592.877 grad(E)=35.667 E(BOND)=2326.179 E(ANGL)=2066.722 | | E(DIHE)=1577.059 E(IMPR)=175.079 E(VDW )=682.430 E(ELEC)=-15477.855 | | E(HARM)=0.000 E(CDIH)=17.922 E(NCS )=0.000 E(NOE )=39.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.773 E(kin)=51.932 temperature=3.637 | | Etotal =56.741 grad(E)=0.450 E(BOND)=35.814 E(ANGL)=38.373 | | E(DIHE)=8.783 E(IMPR)=3.101 E(VDW )=28.340 E(ELEC)=31.094 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=2.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-973.523 E(kin)=7160.278 temperature=501.491 | | Etotal =-8133.801 grad(E)=36.246 E(BOND)=2391.291 E(ANGL)=2039.398 | | E(DIHE)=1643.520 E(IMPR)=159.857 E(VDW )=632.286 E(ELEC)=-15053.282 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=38.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=387.514 E(kin)=60.975 temperature=4.271 | | Etotal =391.421 grad(E)=0.610 E(BOND)=70.928 E(ANGL)=53.453 | | E(DIHE)=101.554 E(IMPR)=14.591 E(VDW )=92.793 E(ELEC)=345.575 | | E(HARM)=0.000 E(CDIH)=5.365 E(NCS )=0.000 E(NOE )=7.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1684.261 E(kin)=7159.250 temperature=501.419 | | Etotal =-8843.510 grad(E)=35.215 E(BOND)=2282.755 E(ANGL)=1983.395 | | E(DIHE)=1532.476 E(IMPR)=171.605 E(VDW )=534.914 E(ELEC)=-15432.538 | | E(HARM)=0.000 E(CDIH)=32.054 E(NCS )=0.000 E(NOE )=51.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1568.580 E(kin)=7163.901 temperature=501.745 | | Etotal =-8732.481 grad(E)=35.496 E(BOND)=2304.958 E(ANGL)=1999.837 | | E(DIHE)=1543.305 E(IMPR)=170.658 E(VDW )=603.275 E(ELEC)=-15418.862 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=47.317 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.550 E(kin)=32.868 temperature=2.302 | | Etotal =71.149 grad(E)=0.249 E(BOND)=40.329 E(ANGL)=33.470 | | E(DIHE)=5.932 E(IMPR)=2.714 E(VDW )=43.087 E(ELEC)=26.003 | | E(HARM)=0.000 E(CDIH)=6.356 E(NCS )=0.000 E(NOE )=5.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1058.531 E(kin)=7160.795 temperature=501.528 | | Etotal =-8219.327 grad(E)=36.138 E(BOND)=2378.958 E(ANGL)=2033.746 | | E(DIHE)=1629.203 E(IMPR)=161.400 E(VDW )=628.141 E(ELEC)=-15105.508 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=39.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=415.427 E(kin)=57.816 temperature=4.049 | | Etotal =419.445 grad(E)=0.630 E(BOND)=73.872 E(ANGL)=52.922 | | E(DIHE)=100.373 E(IMPR)=14.065 E(VDW )=88.027 E(ELEC)=344.707 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=8.111 | | 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 495117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1740.618 E(kin)=7194.297 temperature=503.874 | | Etotal =-8934.915 grad(E)=35.140 E(BOND)=2262.127 E(ANGL)=2027.097 | | E(DIHE)=1543.789 E(IMPR)=154.804 E(VDW )=677.872 E(ELEC)=-15659.671 | | E(HARM)=0.000 E(CDIH)=17.564 E(NCS )=0.000 E(NOE )=41.503 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1720.734 E(kin)=7146.707 temperature=500.541 | | Etotal =-8867.441 grad(E)=35.286 E(BOND)=2282.687 E(ANGL)=2041.168 | | E(DIHE)=1527.576 E(IMPR)=165.332 E(VDW )=659.024 E(ELEC)=-15597.474 | | E(HARM)=0.000 E(CDIH)=16.086 E(NCS )=0.000 E(NOE )=38.159 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.056 E(kin)=43.940 temperature=3.078 | | Etotal =46.951 grad(E)=0.292 E(BOND)=39.282 E(ANGL)=46.825 | | E(DIHE)=7.707 E(IMPR)=4.960 E(VDW )=52.699 E(ELEC)=74.671 | | E(HARM)=0.000 E(CDIH)=4.235 E(NCS )=0.000 E(NOE )=5.480 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-1141.307 E(kin)=7159.034 temperature=501.404 | | Etotal =-8300.341 grad(E)=36.032 E(BOND)=2366.924 E(ANGL)=2034.674 | | E(DIHE)=1616.500 E(IMPR)=161.892 E(VDW )=632.002 E(ELEC)=-15167.004 | | E(HARM)=0.000 E(CDIH)=15.054 E(NCS )=0.000 E(NOE )=39.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=446.141 E(kin)=56.462 temperature=3.954 | | Etotal =447.394 grad(E)=0.661 E(BOND)=77.340 E(ANGL)=52.256 | | E(DIHE)=99.762 E(IMPR)=13.336 E(VDW )=85.039 E(ELEC)=362.132 | | E(HARM)=0.000 E(CDIH)=5.449 E(NCS )=0.000 E(NOE )=7.850 | | 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 504971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510815 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1989.030 E(kin)=7187.361 temperature=503.388 | | Etotal =-9176.391 grad(E)=34.854 E(BOND)=2280.746 E(ANGL)=1950.060 | | E(DIHE)=1512.485 E(IMPR)=156.514 E(VDW )=726.499 E(ELEC)=-15869.680 | | E(HARM)=0.000 E(CDIH)=23.230 E(NCS )=0.000 E(NOE )=43.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.244 E(kin)=7170.003 temperature=502.173 | | Etotal =-8973.247 grad(E)=35.192 E(BOND)=2269.276 E(ANGL)=2029.534 | | E(DIHE)=1525.246 E(IMPR)=160.471 E(VDW )=683.390 E(ELEC)=-15697.660 | | E(HARM)=0.000 E(CDIH)=16.611 E(NCS )=0.000 E(NOE )=39.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.605 E(kin)=52.448 temperature=3.673 | | Etotal =101.438 grad(E)=0.267 E(BOND)=40.689 E(ANGL)=36.368 | | E(DIHE)=11.320 E(IMPR)=4.212 E(VDW )=35.151 E(ELEC)=89.679 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=3.334 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1214.855 E(kin)=7160.253 temperature=501.490 | | Etotal =-8375.108 grad(E)=35.939 E(BOND)=2356.074 E(ANGL)=2034.103 | | E(DIHE)=1606.361 E(IMPR)=161.734 E(VDW )=637.712 E(ELEC)=-15225.966 | | E(HARM)=0.000 E(CDIH)=15.227 E(NCS )=0.000 E(NOE )=39.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=469.735 E(kin)=56.136 temperature=3.932 | | Etotal =473.060 grad(E)=0.683 E(BOND)=80.266 E(ANGL)=50.763 | | E(DIHE)=98.404 E(IMPR)=12.660 E(VDW )=82.621 E(ELEC)=381.148 | | E(HARM)=0.000 E(CDIH)=5.313 E(NCS )=0.000 E(NOE )=7.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 512487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1905.147 E(kin)=7069.134 temperature=495.108 | | Etotal =-8974.280 grad(E)=34.735 E(BOND)=2255.869 E(ANGL)=2063.027 | | E(DIHE)=1562.557 E(IMPR)=160.061 E(VDW )=594.986 E(ELEC)=-15650.100 | | E(HARM)=0.000 E(CDIH)=12.313 E(NCS )=0.000 E(NOE )=27.006 | | 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)=-1986.730 E(kin)=7124.790 temperature=499.006 | | Etotal =-9111.520 grad(E)=34.916 E(BOND)=2242.262 E(ANGL)=2021.278 | | E(DIHE)=1521.013 E(IMPR)=159.761 E(VDW )=661.932 E(ELEC)=-15772.529 | | E(HARM)=0.000 E(CDIH)=14.971 E(NCS )=0.000 E(NOE )=39.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.354 E(kin)=45.889 temperature=3.214 | | Etotal =59.318 grad(E)=0.189 E(BOND)=31.412 E(ANGL)=36.016 | | E(DIHE)=20.192 E(IMPR)=6.217 E(VDW )=58.234 E(ELEC)=62.354 | | E(HARM)=0.000 E(CDIH)=3.427 E(NCS )=0.000 E(NOE )=6.428 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1292.043 E(kin)=7156.707 temperature=501.241 | | Etotal =-8448.749 grad(E)=35.836 E(BOND)=2344.693 E(ANGL)=2032.820 | | E(DIHE)=1597.826 E(IMPR)=161.537 E(VDW )=640.134 E(ELEC)=-15280.622 | | E(HARM)=0.000 E(CDIH)=15.201 E(NCS )=0.000 E(NOE )=39.662 | | 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 500 steps ----------------------- | E(kin)+E(total)=502.261 E(kin)=56.213 temperature=3.937 | | Etotal =500.566 grad(E)=0.719 E(BOND)=84.040 E(ANGL)=49.636 | | E(DIHE)=97.012 E(IMPR)=12.184 E(VDW )=80.842 E(ELEC)=397.519 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=7.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525990 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527443 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529204 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2006.308 E(kin)=7176.244 temperature=502.610 | | Etotal =-9182.552 grad(E)=34.824 E(BOND)=2228.394 E(ANGL)=1934.459 | | E(DIHE)=1551.462 E(IMPR)=160.034 E(VDW )=518.663 E(ELEC)=-15625.855 | | E(HARM)=0.000 E(CDIH)=14.467 E(NCS )=0.000 E(NOE )=35.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.536 E(kin)=7154.520 temperature=501.088 | | Etotal =-9049.056 grad(E)=35.066 E(BOND)=2246.212 E(ANGL)=1988.505 | | E(DIHE)=1559.940 E(IMPR)=162.055 E(VDW )=552.145 E(ELEC)=-15613.483 | | E(HARM)=0.000 E(CDIH)=14.815 E(NCS )=0.000 E(NOE )=40.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.901 E(kin)=56.405 temperature=3.950 | | Etotal =97.016 grad(E)=0.454 E(BOND)=41.377 E(ANGL)=48.315 | | E(DIHE)=9.851 E(IMPR)=4.866 E(VDW )=19.150 E(ELEC)=48.926 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=9.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1346.815 E(kin)=7156.508 temperature=501.227 | | Etotal =-8503.323 grad(E)=35.766 E(BOND)=2335.740 E(ANGL)=2028.792 | | E(DIHE)=1594.382 E(IMPR)=161.584 E(VDW )=632.135 E(ELEC)=-15310.882 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=39.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=509.683 E(kin)=56.234 temperature=3.939 | | Etotal =508.355 grad(E)=0.734 E(BOND)=85.895 E(ANGL)=51.130 | | E(DIHE)=93.183 E(IMPR)=11.710 E(VDW )=81.330 E(ELEC)=391.190 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=7.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 531406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537161 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2046.986 E(kin)=7099.465 temperature=497.232 | | Etotal =-9146.451 grad(E)=35.470 E(BOND)=2240.538 E(ANGL)=2018.249 | | E(DIHE)=1554.721 E(IMPR)=169.865 E(VDW )=591.389 E(ELEC)=-15769.124 | | E(HARM)=0.000 E(CDIH)=20.246 E(NCS )=0.000 E(NOE )=27.664 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2040.095 E(kin)=7144.641 temperature=500.396 | | Etotal =-9184.735 grad(E)=34.962 E(BOND)=2242.960 E(ANGL)=1988.598 | | E(DIHE)=1538.971 E(IMPR)=166.927 E(VDW )=573.717 E(ELEC)=-15751.499 | | E(HARM)=0.000 E(CDIH)=16.490 E(NCS )=0.000 E(NOE )=39.102 | | 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)=19.008 E(kin)=47.755 temperature=3.345 | | Etotal =49.122 grad(E)=0.348 E(BOND)=42.550 E(ANGL)=45.055 | | E(DIHE)=11.032 E(IMPR)=9.278 E(VDW )=29.677 E(ELEC)=58.943 | | E(HARM)=0.000 E(CDIH)=4.513 E(NCS )=0.000 E(NOE )=6.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1404.588 E(kin)=7155.519 temperature=501.158 | | Etotal =-8560.107 grad(E)=35.699 E(BOND)=2328.008 E(ANGL)=2025.442 | | E(DIHE)=1589.764 E(IMPR)=162.029 E(VDW )=627.266 E(ELEC)=-15347.600 | | E(HARM)=0.000 E(CDIH)=15.277 E(NCS )=0.000 E(NOE )=39.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=524.284 E(kin)=55.673 temperature=3.899 | | Etotal =522.073 grad(E)=0.744 E(BOND)=87.014 E(ANGL)=51.855 | | E(DIHE)=90.577 E(IMPR)=11.621 E(VDW )=79.984 E(ELEC)=394.205 | | E(HARM)=0.000 E(CDIH)=5.041 E(NCS )=0.000 E(NOE )=7.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 539010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546111 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2249.616 E(kin)=7161.648 temperature=501.587 | | Etotal =-9411.264 grad(E)=35.137 E(BOND)=2218.069 E(ANGL)=2019.052 | | E(DIHE)=1517.928 E(IMPR)=169.554 E(VDW )=587.188 E(ELEC)=-15964.373 | | E(HARM)=0.000 E(CDIH)=9.488 E(NCS )=0.000 E(NOE )=31.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2092.116 E(kin)=7165.148 temperature=501.832 | | Etotal =-9257.264 grad(E)=34.910 E(BOND)=2246.429 E(ANGL)=1987.440 | | E(DIHE)=1536.458 E(IMPR)=164.769 E(VDW )=630.153 E(ELEC)=-15874.890 | | E(HARM)=0.000 E(CDIH)=17.069 E(NCS )=0.000 E(NOE )=35.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.597 E(kin)=42.340 temperature=2.965 | | Etotal =99.780 grad(E)=0.307 E(BOND)=34.284 E(ANGL)=41.976 | | E(DIHE)=10.407 E(IMPR)=2.221 E(VDW )=22.340 E(ELEC)=91.439 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=4.449 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1457.475 E(kin)=7156.260 temperature=501.210 | | Etotal =-8613.735 grad(E)=35.639 E(BOND)=2321.733 E(ANGL)=2022.519 | | E(DIHE)=1585.664 E(IMPR)=162.240 E(VDW )=627.489 E(ELEC)=-15388.161 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=39.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=536.366 E(kin)=54.823 temperature=3.840 | | Etotal =535.603 grad(E)=0.750 E(BOND)=86.902 E(ANGL)=52.156 | | E(DIHE)=88.223 E(IMPR)=11.206 E(VDW )=77.099 E(ELEC)=404.758 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=7.379 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 547922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2271.293 E(kin)=7103.124 temperature=497.488 | | Etotal =-9374.417 grad(E)=35.307 E(BOND)=2265.944 E(ANGL)=1954.562 | | E(DIHE)=1541.859 E(IMPR)=160.153 E(VDW )=615.082 E(ELEC)=-15953.827 | | E(HARM)=0.000 E(CDIH)=13.694 E(NCS )=0.000 E(NOE )=28.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2203.917 E(kin)=7141.095 temperature=500.148 | | Etotal =-9345.013 grad(E)=34.759 E(BOND)=2222.657 E(ANGL)=1975.876 | | E(DIHE)=1531.204 E(IMPR)=172.620 E(VDW )=633.486 E(ELEC)=-15925.386 | | E(HARM)=0.000 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=32.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.705 E(kin)=60.937 temperature=4.268 | | Etotal =78.301 grad(E)=0.339 E(BOND)=38.536 E(ANGL)=49.914 | | E(DIHE)=14.793 E(IMPR)=5.851 E(VDW )=18.917 E(ELEC)=39.047 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=2.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1510.792 E(kin)=7155.176 temperature=501.134 | | Etotal =-8665.969 grad(E)=35.576 E(BOND)=2314.656 E(ANGL)=2019.187 | | E(DIHE)=1581.774 E(IMPR)=162.981 E(VDW )=627.917 E(ELEC)=-15426.534 | | E(HARM)=0.000 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=38.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=551.628 E(kin)=55.420 temperature=3.882 | | Etotal =549.806 grad(E)=0.762 E(BOND)=88.146 E(ANGL)=53.368 | | E(DIHE)=86.253 E(IMPR)=11.234 E(VDW )=74.482 E(ELEC)=413.979 | | E(HARM)=0.000 E(CDIH)=5.070 E(NCS )=0.000 E(NOE )=7.377 | | 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 555211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2186.167 E(kin)=7138.358 temperature=499.956 | | Etotal =-9324.525 grad(E)=34.960 E(BOND)=2253.507 E(ANGL)=1998.305 | | E(DIHE)=1505.653 E(IMPR)=172.062 E(VDW )=535.441 E(ELEC)=-15833.851 | | E(HARM)=0.000 E(CDIH)=11.868 E(NCS )=0.000 E(NOE )=32.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2248.224 E(kin)=7127.636 temperature=499.205 | | Etotal =-9375.859 grad(E)=34.803 E(BOND)=2225.279 E(ANGL)=1957.099 | | E(DIHE)=1505.462 E(IMPR)=167.454 E(VDW )=611.099 E(ELEC)=-15887.679 | | E(HARM)=0.000 E(CDIH)=11.590 E(NCS )=0.000 E(NOE )=33.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.481 E(kin)=36.634 temperature=2.566 | | Etotal =45.615 grad(E)=0.179 E(BOND)=38.277 E(ANGL)=46.118 | | E(DIHE)=13.245 E(IMPR)=6.157 E(VDW )=42.600 E(ELEC)=43.647 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=3.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1559.954 E(kin)=7153.340 temperature=501.006 | | Etotal =-8713.295 grad(E)=35.524 E(BOND)=2308.698 E(ANGL)=2015.048 | | E(DIHE)=1576.686 E(IMPR)=163.279 E(VDW )=626.796 E(ELEC)=-15457.277 | | E(HARM)=0.000 E(CDIH)=14.941 E(NCS )=0.000 E(NOE )=38.534 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=563.818 E(kin)=54.802 temperature=3.838 | | Etotal =560.027 grad(E)=0.763 E(BOND)=88.580 E(ANGL)=55.136 | | E(DIHE)=85.544 E(IMPR)=11.026 E(VDW )=72.913 E(ELEC)=416.308 | | E(HARM)=0.000 E(CDIH)=5.048 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566155 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2116.723 E(kin)=7104.636 temperature=497.594 | | Etotal =-9221.359 grad(E)=35.190 E(BOND)=2271.853 E(ANGL)=2035.829 | | E(DIHE)=1516.063 E(IMPR)=164.205 E(VDW )=521.364 E(ELEC)=-15778.762 | | E(HARM)=0.000 E(CDIH)=14.065 E(NCS )=0.000 E(NOE )=34.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2173.360 E(kin)=7130.077 temperature=499.376 | | Etotal =-9303.437 grad(E)=34.843 E(BOND)=2230.393 E(ANGL)=1969.647 | | E(DIHE)=1517.017 E(IMPR)=164.217 E(VDW )=540.306 E(ELEC)=-15778.088 | | E(HARM)=0.000 E(CDIH)=13.996 E(NCS )=0.000 E(NOE )=39.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.063 E(kin)=44.176 temperature=3.094 | | Etotal =60.474 grad(E)=0.261 E(BOND)=34.668 E(ANGL)=40.349 | | E(DIHE)=9.047 E(IMPR)=5.978 E(VDW )=24.018 E(ELEC)=49.626 | | E(HARM)=0.000 E(CDIH)=4.167 E(NCS )=0.000 E(NOE )=4.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1598.292 E(kin)=7151.886 temperature=500.904 | | Etotal =-8750.179 grad(E)=35.482 E(BOND)=2303.804 E(ANGL)=2012.211 | | E(DIHE)=1572.957 E(IMPR)=163.338 E(VDW )=621.390 E(ELEC)=-15477.328 | | E(HARM)=0.000 E(CDIH)=14.882 E(NCS )=0.000 E(NOE )=38.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=565.835 E(kin)=54.491 temperature=3.816 | | Etotal =560.948 grad(E)=0.759 E(BOND)=88.264 E(ANGL)=55.430 | | E(DIHE)=84.108 E(IMPR)=10.782 E(VDW )=73.881 E(ELEC)=410.688 | | E(HARM)=0.000 E(CDIH)=5.003 E(NCS )=0.000 E(NOE )=7.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2265.940 E(kin)=7121.321 temperature=498.763 | | Etotal =-9387.261 grad(E)=35.047 E(BOND)=2203.272 E(ANGL)=2002.984 | | E(DIHE)=1551.214 E(IMPR)=156.901 E(VDW )=537.860 E(ELEC)=-15883.383 | | E(HARM)=0.000 E(CDIH)=9.226 E(NCS )=0.000 E(NOE )=34.665 | | 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)=-2211.097 E(kin)=7158.608 temperature=501.374 | | Etotal =-9369.705 grad(E)=34.821 E(BOND)=2232.411 E(ANGL)=1960.006 | | E(DIHE)=1541.944 E(IMPR)=161.983 E(VDW )=528.596 E(ELEC)=-15837.973 | | E(HARM)=0.000 E(CDIH)=10.254 E(NCS )=0.000 E(NOE )=33.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.880 E(kin)=41.936 temperature=2.937 | | Etotal =56.887 grad(E)=0.403 E(BOND)=36.905 E(ANGL)=38.742 | | E(DIHE)=13.914 E(IMPR)=4.540 E(VDW )=11.371 E(ELEC)=65.368 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1634.340 E(kin)=7152.282 temperature=500.931 | | Etotal =-8786.621 grad(E)=35.443 E(BOND)=2299.604 E(ANGL)=2009.140 | | E(DIHE)=1571.133 E(IMPR)=163.258 E(VDW )=615.932 E(ELEC)=-15498.542 | | E(HARM)=0.000 E(CDIH)=14.610 E(NCS )=0.000 E(NOE )=38.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=567.676 E(kin)=53.857 temperature=3.772 | | Etotal =563.554 grad(E)=0.759 E(BOND)=87.718 E(ANGL)=55.955 | | E(DIHE)=81.991 E(IMPR)=10.523 E(VDW )=74.978 E(ELEC)=407.670 | | E(HARM)=0.000 E(CDIH)=5.022 E(NCS )=0.000 E(NOE )=7.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2300.009 E(kin)=7208.730 temperature=504.885 | | Etotal =-9508.739 grad(E)=34.185 E(BOND)=2163.717 E(ANGL)=2003.007 | | E(DIHE)=1515.175 E(IMPR)=164.359 E(VDW )=534.504 E(ELEC)=-15943.315 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=38.840 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2316.568 E(kin)=7143.340 temperature=500.305 | | Etotal =-9459.907 grad(E)=34.678 E(BOND)=2218.858 E(ANGL)=1962.751 | | E(DIHE)=1516.013 E(IMPR)=164.827 E(VDW )=534.455 E(ELEC)=-15904.710 | | E(HARM)=0.000 E(CDIH)=13.597 E(NCS )=0.000 E(NOE )=34.301 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.920 E(kin)=66.728 temperature=4.673 | | Etotal =80.267 grad(E)=0.497 E(BOND)=38.091 E(ANGL)=50.500 | | E(DIHE)=14.351 E(IMPR)=4.872 E(VDW )=19.843 E(ELEC)=34.606 | | E(HARM)=0.000 E(CDIH)=3.651 E(NCS )=0.000 E(NOE )=4.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1672.241 E(kin)=7151.785 temperature=500.897 | | Etotal =-8824.026 grad(E)=35.400 E(BOND)=2295.118 E(ANGL)=2006.563 | | E(DIHE)=1568.070 E(IMPR)=163.345 E(VDW )=611.405 E(ELEC)=-15521.107 | | E(HARM)=0.000 E(CDIH)=14.554 E(NCS )=0.000 E(NOE )=38.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=573.514 E(kin)=54.690 temperature=3.830 | | Etotal =569.290 grad(E)=0.767 E(BOND)=87.691 E(ANGL)=56.671 | | E(DIHE)=80.746 E(IMPR)=10.297 E(VDW )=75.363 E(ELEC)=407.044 | | E(HARM)=0.000 E(CDIH)=4.961 E(NCS )=0.000 E(NOE )=7.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2428.746 E(kin)=7142.502 temperature=500.246 | | Etotal =-9571.248 grad(E)=33.821 E(BOND)=2162.043 E(ANGL)=1900.728 | | E(DIHE)=1515.062 E(IMPR)=178.665 E(VDW )=542.300 E(ELEC)=-15917.448 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=39.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2395.284 E(kin)=7152.402 temperature=500.940 | | Etotal =-9547.685 grad(E)=34.647 E(BOND)=2211.621 E(ANGL)=1979.805 | | E(DIHE)=1514.998 E(IMPR)=176.704 E(VDW )=506.526 E(ELEC)=-15994.673 | | E(HARM)=0.000 E(CDIH)=12.586 E(NCS )=0.000 E(NOE )=44.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.187 E(kin)=55.777 temperature=3.907 | | Etotal =79.897 grad(E)=0.484 E(BOND)=34.641 E(ANGL)=50.400 | | E(DIHE)=6.648 E(IMPR)=5.502 E(VDW )=25.990 E(ELEC)=49.282 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1710.296 E(kin)=7151.818 temperature=500.899 | | Etotal =-8862.114 grad(E)=35.361 E(BOND)=2290.724 E(ANGL)=2005.154 | | E(DIHE)=1565.277 E(IMPR)=164.048 E(VDW )=605.885 E(ELEC)=-15546.032 | | E(HARM)=0.000 E(CDIH)=14.450 E(NCS )=0.000 E(NOE )=38.379 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=581.295 E(kin)=54.748 temperature=3.834 | | Etotal =577.479 grad(E)=0.774 E(BOND)=87.726 E(ANGL)=56.674 | | E(DIHE)=79.496 E(IMPR)=10.533 E(VDW )=77.231 E(ELEC)=410.213 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=7.185 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2285.504 E(kin)=7243.585 temperature=507.326 | | Etotal =-9529.089 grad(E)=34.189 E(BOND)=2146.038 E(ANGL)=1914.166 | | E(DIHE)=1502.948 E(IMPR)=154.067 E(VDW )=535.186 E(ELEC)=-15833.564 | | E(HARM)=0.000 E(CDIH)=17.067 E(NCS )=0.000 E(NOE )=35.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2331.237 E(kin)=7124.611 temperature=498.993 | | Etotal =-9455.848 grad(E)=34.763 E(BOND)=2224.226 E(ANGL)=1951.701 | | E(DIHE)=1506.175 E(IMPR)=166.375 E(VDW )=500.046 E(ELEC)=-15859.133 | | E(HARM)=0.000 E(CDIH)=13.742 E(NCS )=0.000 E(NOE )=41.021 | | 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)=37.317 E(kin)=48.651 temperature=3.407 | | Etotal =55.176 grad(E)=0.402 E(BOND)=37.314 E(ANGL)=40.620 | | E(DIHE)=4.741 E(IMPR)=5.549 E(VDW )=61.689 E(ELEC)=51.630 | | E(HARM)=0.000 E(CDIH)=3.894 E(NCS )=0.000 E(NOE )=6.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1741.343 E(kin)=7150.457 temperature=500.804 | | Etotal =-8891.800 grad(E)=35.331 E(BOND)=2287.399 E(ANGL)=2002.482 | | E(DIHE)=1562.322 E(IMPR)=164.165 E(VDW )=600.593 E(ELEC)=-15561.687 | | E(HARM)=0.000 E(CDIH)=14.415 E(NCS )=0.000 E(NOE )=38.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=582.574 E(kin)=54.781 temperature=3.837 | | Etotal =577.672 grad(E)=0.771 E(BOND)=87.124 E(ANGL)=57.180 | | E(DIHE)=78.553 E(IMPR)=10.353 E(VDW )=79.930 E(ELEC)=405.771 | | E(HARM)=0.000 E(CDIH)=4.859 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2369.742 E(kin)=7139.759 temperature=500.054 | | Etotal =-9509.501 grad(E)=34.468 E(BOND)=2165.072 E(ANGL)=1977.033 | | E(DIHE)=1509.205 E(IMPR)=151.684 E(VDW )=410.663 E(ELEC)=-15762.725 | | E(HARM)=0.000 E(CDIH)=10.679 E(NCS )=0.000 E(NOE )=28.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2325.766 E(kin)=7147.169 temperature=500.573 | | Etotal =-9472.934 grad(E)=34.802 E(BOND)=2221.176 E(ANGL)=1955.312 | | E(DIHE)=1499.432 E(IMPR)=156.169 E(VDW )=505.418 E(ELEC)=-15855.355 | | E(HARM)=0.000 E(CDIH)=14.116 E(NCS )=0.000 E(NOE )=30.796 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.087 E(kin)=44.390 temperature=3.109 | | Etotal =53.456 grad(E)=0.432 E(BOND)=43.499 E(ANGL)=35.177 | | E(DIHE)=6.855 E(IMPR)=9.373 E(VDW )=48.614 E(ELEC)=33.690 | | E(HARM)=0.000 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=4.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1769.173 E(kin)=7150.301 temperature=500.793 | | Etotal =-8919.473 grad(E)=35.306 E(BOND)=2284.245 E(ANGL)=2000.235 | | E(DIHE)=1559.327 E(IMPR)=163.784 E(VDW )=596.061 E(ELEC)=-15575.671 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=38.144 | | 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 1050 steps ----------------------- | E(kin)+E(total)=582.028 E(kin)=54.336 temperature=3.806 | | Etotal =577.292 grad(E)=0.766 E(BOND)=86.707 E(ANGL)=57.216 | | E(DIHE)=77.836 E(IMPR)=10.448 E(VDW )=81.289 E(ELEC)=400.968 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=7.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2331.161 E(kin)=7097.992 temperature=497.129 | | Etotal =-9429.153 grad(E)=34.831 E(BOND)=2213.316 E(ANGL)=1986.132 | | E(DIHE)=1475.395 E(IMPR)=150.215 E(VDW )=487.992 E(ELEC)=-15795.741 | | E(HARM)=0.000 E(CDIH)=14.635 E(NCS )=0.000 E(NOE )=38.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2334.000 E(kin)=7134.304 temperature=499.672 | | Etotal =-9468.304 grad(E)=34.796 E(BOND)=2216.037 E(ANGL)=1995.430 | | E(DIHE)=1497.122 E(IMPR)=156.051 E(VDW )=459.426 E(ELEC)=-15846.552 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=38.135 | | 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)=17.995 E(kin)=40.953 temperature=2.868 | | Etotal =41.086 grad(E)=0.230 E(BOND)=40.826 E(ANGL)=32.242 | | E(DIHE)=13.870 E(IMPR)=5.726 E(VDW )=28.625 E(ELEC)=43.211 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=9.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1794.847 E(kin)=7149.573 temperature=500.742 | | Etotal =-8944.420 grad(E)=35.282 E(BOND)=2281.145 E(ANGL)=2000.017 | | E(DIHE)=1556.500 E(IMPR)=163.433 E(VDW )=589.850 E(ELEC)=-15587.984 | | E(HARM)=0.000 E(CDIH)=14.475 E(NCS )=0.000 E(NOE )=38.144 | | 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 1100 steps ----------------------- | E(kin)+E(total)=580.702 E(kin)=53.903 temperature=3.775 | | Etotal =575.555 grad(E)=0.758 E(BOND)=86.337 E(ANGL)=56.331 | | E(DIHE)=77.199 E(IMPR)=10.406 E(VDW )=84.586 E(ELEC)=395.899 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=7.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2456.661 E(kin)=7141.288 temperature=500.161 | | Etotal =-9597.949 grad(E)=34.274 E(BOND)=2212.482 E(ANGL)=1914.312 | | E(DIHE)=1494.010 E(IMPR)=174.323 E(VDW )=399.304 E(ELEC)=-15833.013 | | E(HARM)=0.000 E(CDIH)=11.067 E(NCS )=0.000 E(NOE )=29.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2406.278 E(kin)=7155.153 temperature=501.132 | | Etotal =-9561.431 grad(E)=34.623 E(BOND)=2208.967 E(ANGL)=1957.305 | | E(DIHE)=1487.039 E(IMPR)=163.762 E(VDW )=417.547 E(ELEC)=-15842.008 | | E(HARM)=0.000 E(CDIH)=13.792 E(NCS )=0.000 E(NOE )=32.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.045 E(kin)=43.712 temperature=3.062 | | Etotal =69.156 grad(E)=0.249 E(BOND)=38.646 E(ANGL)=31.762 | | E(DIHE)=9.994 E(IMPR)=7.799 E(VDW )=38.934 E(ELEC)=31.917 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=4.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1821.431 E(kin)=7149.816 temperature=500.759 | | Etotal =-8971.247 grad(E)=35.254 E(BOND)=2278.007 E(ANGL)=1998.160 | | E(DIHE)=1553.480 E(IMPR)=163.447 E(VDW )=582.359 E(ELEC)=-15599.028 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=37.884 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=581.613 E(kin)=53.512 temperature=3.748 | | Etotal =576.976 grad(E)=0.755 E(BOND)=86.090 E(ANGL)=56.169 | | E(DIHE)=76.848 E(IMPR)=10.307 E(VDW )=90.246 E(ELEC)=390.703 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=7.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577759 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2547.216 E(kin)=7164.450 temperature=501.784 | | Etotal =-9711.666 grad(E)=33.974 E(BOND)=2177.412 E(ANGL)=1933.368 | | E(DIHE)=1464.231 E(IMPR)=164.018 E(VDW )=594.270 E(ELEC)=-16089.662 | | E(HARM)=0.000 E(CDIH)=15.070 E(NCS )=0.000 E(NOE )=29.627 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2494.666 E(kin)=7150.438 temperature=500.802 | | Etotal =-9645.104 grad(E)=34.451 E(BOND)=2185.717 E(ANGL)=1986.498 | | E(DIHE)=1486.163 E(IMPR)=160.830 E(VDW )=465.305 E(ELEC)=-15981.244 | | E(HARM)=0.000 E(CDIH)=15.667 E(NCS )=0.000 E(NOE )=35.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.833 E(kin)=50.099 temperature=3.509 | | Etotal =71.389 grad(E)=0.340 E(BOND)=38.751 E(ANGL)=34.242 | | E(DIHE)=11.910 E(IMPR)=5.398 E(VDW )=65.469 E(ELEC)=80.976 | | E(HARM)=0.000 E(CDIH)=3.422 E(NCS )=0.000 E(NOE )=5.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1849.482 E(kin)=7149.842 temperature=500.760 | | Etotal =-8999.324 grad(E)=35.220 E(BOND)=2274.161 E(ANGL)=1997.674 | | E(DIHE)=1550.675 E(IMPR)=163.338 E(VDW )=577.482 E(ELEC)=-15614.954 | | E(HARM)=0.000 E(CDIH)=14.496 E(NCS )=0.000 E(NOE )=37.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=585.148 E(kin)=53.375 temperature=3.738 | | Etotal =580.840 grad(E)=0.759 E(BOND)=86.634 E(ANGL)=55.477 | | E(DIHE)=76.461 E(IMPR)=10.163 E(VDW )=92.362 E(ELEC)=390.378 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=7.326 | | 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 578118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578347 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2457.553 E(kin)=7162.193 temperature=501.626 | | Etotal =-9619.746 grad(E)=34.425 E(BOND)=2207.467 E(ANGL)=2000.742 | | E(DIHE)=1501.008 E(IMPR)=159.904 E(VDW )=410.685 E(ELEC)=-15944.774 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=32.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2494.066 E(kin)=7128.835 temperature=499.289 | | Etotal =-9622.901 grad(E)=34.411 E(BOND)=2183.886 E(ANGL)=1990.463 | | E(DIHE)=1481.364 E(IMPR)=156.232 E(VDW )=485.259 E(ELEC)=-15968.743 | | E(HARM)=0.000 E(CDIH)=13.946 E(NCS )=0.000 E(NOE )=34.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.919 E(kin)=32.713 temperature=2.291 | | Etotal =44.548 grad(E)=0.190 E(BOND)=37.315 E(ANGL)=37.308 | | E(DIHE)=17.715 E(IMPR)=6.134 E(VDW )=61.472 E(ELEC)=75.622 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=7.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1875.265 E(kin)=7149.002 temperature=500.702 | | Etotal =-9024.267 grad(E)=35.188 E(BOND)=2270.550 E(ANGL)=1997.386 | | E(DIHE)=1547.902 E(IMPR)=163.054 E(VDW )=573.793 E(ELEC)=-15629.105 | | E(HARM)=0.000 E(CDIH)=14.474 E(NCS )=0.000 E(NOE )=37.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=587.117 E(kin)=52.864 temperature=3.703 | | Etotal =582.143 grad(E)=0.762 E(BOND)=87.028 E(ANGL)=54.885 | | E(DIHE)=76.220 E(IMPR)=10.129 E(VDW )=93.098 E(ELEC)=389.018 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=7.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578381 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2444.734 E(kin)=7170.135 temperature=502.182 | | Etotal =-9614.869 grad(E)=34.663 E(BOND)=2220.996 E(ANGL)=2025.959 | | E(DIHE)=1493.518 E(IMPR)=168.023 E(VDW )=429.934 E(ELEC)=-15998.063 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=28.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2430.570 E(kin)=7139.300 temperature=500.022 | | Etotal =-9569.870 grad(E)=34.483 E(BOND)=2185.851 E(ANGL)=2007.735 | | E(DIHE)=1487.069 E(IMPR)=157.908 E(VDW )=462.132 E(ELEC)=-15918.199 | | E(HARM)=0.000 E(CDIH)=12.714 E(NCS )=0.000 E(NOE )=34.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.307 E(kin)=46.903 temperature=3.285 | | Etotal =53.698 grad(E)=0.262 E(BOND)=42.167 E(ANGL)=38.860 | | E(DIHE)=6.022 E(IMPR)=3.028 E(VDW )=30.571 E(ELEC)=54.941 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=3.941 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1896.623 E(kin)=7148.629 temperature=500.676 | | Etotal =-9045.252 grad(E)=35.161 E(BOND)=2267.293 E(ANGL)=1997.784 | | E(DIHE)=1545.563 E(IMPR)=162.856 E(VDW )=569.498 E(ELEC)=-15640.224 | | E(HARM)=0.000 E(CDIH)=14.407 E(NCS )=0.000 E(NOE )=37.573 | | 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 1300 steps ----------------------- | E(kin)+E(total)=585.570 E(kin)=52.681 temperature=3.690 | | Etotal =580.497 grad(E)=0.761 E(BOND)=87.271 E(ANGL)=54.392 | | E(DIHE)=75.659 E(IMPR)=9.999 E(VDW )=93.973 E(ELEC)=385.644 | | E(HARM)=0.000 E(CDIH)=4.684 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578249 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2396.552 E(kin)=7075.721 temperature=495.569 | | Etotal =-9472.273 grad(E)=34.903 E(BOND)=2238.947 E(ANGL)=2014.038 | | E(DIHE)=1481.237 E(IMPR)=167.851 E(VDW )=481.905 E(ELEC)=-15910.588 | | E(HARM)=0.000 E(CDIH)=16.958 E(NCS )=0.000 E(NOE )=37.378 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2485.046 E(kin)=7130.527 temperature=499.408 | | Etotal =-9615.574 grad(E)=34.344 E(BOND)=2173.796 E(ANGL)=2003.416 | | E(DIHE)=1486.699 E(IMPR)=166.792 E(VDW )=407.072 E(ELEC)=-15894.152 | | E(HARM)=0.000 E(CDIH)=12.778 E(NCS )=0.000 E(NOE )=28.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.629 E(kin)=51.512 temperature=3.608 | | Etotal =65.256 grad(E)=0.296 E(BOND)=40.200 E(ANGL)=30.950 | | E(DIHE)=8.219 E(IMPR)=4.549 E(VDW )=28.267 E(ELEC)=40.429 | | E(HARM)=0.000 E(CDIH)=4.169 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1918.417 E(kin)=7147.958 temperature=500.629 | | Etotal =-9066.375 grad(E)=35.131 E(BOND)=2263.830 E(ANGL)=1997.992 | | E(DIHE)=1543.383 E(IMPR)=163.002 E(VDW )=563.482 E(ELEC)=-15649.629 | | E(HARM)=0.000 E(CDIH)=14.346 E(NCS )=0.000 E(NOE )=37.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=585.304 E(kin)=52.749 temperature=3.694 | | Etotal =579.874 grad(E)=0.765 E(BOND)=87.783 E(ANGL)=53.717 | | E(DIHE)=75.089 E(IMPR)=9.879 E(VDW )=97.336 E(ELEC)=381.540 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=7.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2471.995 E(kin)=7102.500 temperature=497.445 | | Etotal =-9574.495 grad(E)=34.899 E(BOND)=2227.612 E(ANGL)=1983.628 | | E(DIHE)=1469.515 E(IMPR)=166.262 E(VDW )=423.140 E(ELEC)=-15896.016 | | E(HARM)=0.000 E(CDIH)=15.571 E(NCS )=0.000 E(NOE )=35.793 | | 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)=-2435.833 E(kin)=7150.230 temperature=500.788 | | Etotal =-9586.063 grad(E)=34.471 E(BOND)=2189.417 E(ANGL)=1965.086 | | E(DIHE)=1477.070 E(IMPR)=162.933 E(VDW )=505.185 E(ELEC)=-15932.948 | | E(HARM)=0.000 E(CDIH)=13.819 E(NCS )=0.000 E(NOE )=33.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.035 E(kin)=45.231 temperature=3.168 | | Etotal =52.660 grad(E)=0.258 E(BOND)=35.276 E(ANGL)=50.691 | | E(DIHE)=5.164 E(IMPR)=6.786 E(VDW )=25.195 E(ELEC)=44.082 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1936.896 E(kin)=7148.039 temperature=500.634 | | Etotal =-9084.935 grad(E)=35.107 E(BOND)=2261.172 E(ANGL)=1996.817 | | E(DIHE)=1541.014 E(IMPR)=162.999 E(VDW )=561.400 E(ELEC)=-15659.748 | | E(HARM)=0.000 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=37.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=582.756 E(kin)=52.500 temperature=3.677 | | Etotal =577.620 grad(E)=0.762 E(BOND)=87.554 E(ANGL)=53.959 | | E(DIHE)=74.762 E(IMPR)=9.786 E(VDW )=96.310 E(ELEC)=378.428 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=7.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2462.101 E(kin)=7154.690 temperature=501.100 | | Etotal =-9616.791 grad(E)=34.292 E(BOND)=2197.378 E(ANGL)=1992.704 | | E(DIHE)=1474.052 E(IMPR)=164.487 E(VDW )=481.766 E(ELEC)=-15981.669 | | E(HARM)=0.000 E(CDIH)=11.775 E(NCS )=0.000 E(NOE )=42.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.392 E(kin)=7137.422 temperature=499.891 | | Etotal =-9577.814 grad(E)=34.392 E(BOND)=2186.906 E(ANGL)=1986.865 | | E(DIHE)=1472.042 E(IMPR)=168.722 E(VDW )=448.935 E(ELEC)=-15894.499 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=39.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.976 E(kin)=45.898 temperature=3.215 | | Etotal =50.912 grad(E)=0.268 E(BOND)=33.535 E(ANGL)=46.328 | | E(DIHE)=10.442 E(IMPR)=3.943 E(VDW )=24.946 E(ELEC)=43.427 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=11.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1954.258 E(kin)=7147.673 temperature=500.609 | | Etotal =-9101.931 grad(E)=35.082 E(BOND)=2258.611 E(ANGL)=1996.474 | | E(DIHE)=1538.636 E(IMPR)=163.196 E(VDW )=557.522 E(ELEC)=-15667.843 | | E(HARM)=0.000 E(CDIH)=14.320 E(NCS )=0.000 E(NOE )=37.152 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=579.970 E(kin)=52.323 temperature=3.665 | | Etotal =574.733 grad(E)=0.762 E(BOND)=87.314 E(ANGL)=53.744 | | E(DIHE)=74.557 E(IMPR)=9.700 E(VDW )=96.945 E(ELEC)=374.392 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=7.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2485.833 E(kin)=7145.482 temperature=500.455 | | Etotal =-9631.315 grad(E)=34.085 E(BOND)=2192.361 E(ANGL)=1982.043 | | E(DIHE)=1492.334 E(IMPR)=160.351 E(VDW )=452.853 E(ELEC)=-15954.287 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=34.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2474.219 E(kin)=7141.025 temperature=500.143 | | Etotal =-9615.245 grad(E)=34.339 E(BOND)=2191.671 E(ANGL)=1997.596 | | E(DIHE)=1483.740 E(IMPR)=167.422 E(VDW )=470.276 E(ELEC)=-15975.033 | | E(HARM)=0.000 E(CDIH)=17.643 E(NCS )=0.000 E(NOE )=31.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.721 E(kin)=40.788 temperature=2.857 | | Etotal =42.283 grad(E)=0.220 E(BOND)=37.557 E(ANGL)=37.629 | | E(DIHE)=5.953 E(IMPR)=2.658 E(VDW )=19.412 E(ELEC)=33.995 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=5.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1971.590 E(kin)=7147.452 temperature=500.593 | | Etotal =-9119.041 grad(E)=35.058 E(BOND)=2256.380 E(ANGL)=1996.511 | | E(DIHE)=1536.806 E(IMPR)=163.337 E(VDW )=554.614 E(ELEC)=-15678.082 | | E(HARM)=0.000 E(CDIH)=14.431 E(NCS )=0.000 E(NOE )=36.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=577.821 E(kin)=51.993 temperature=3.641 | | Etotal =572.588 grad(E)=0.762 E(BOND)=86.955 E(ANGL)=53.286 | | E(DIHE)=73.972 E(IMPR)=9.579 E(VDW )=96.659 E(ELEC)=372.258 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=7.556 | | 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 577192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2263.344 E(kin)=7194.811 temperature=503.910 | | Etotal =-9458.155 grad(E)=34.245 E(BOND)=2200.764 E(ANGL)=1946.894 | | E(DIHE)=1480.143 E(IMPR)=169.169 E(VDW )=433.111 E(ELEC)=-15729.877 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=35.077 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2380.888 E(kin)=7113.158 temperature=498.191 | | Etotal =-9494.046 grad(E)=34.468 E(BOND)=2201.119 E(ANGL)=1979.808 | | E(DIHE)=1488.952 E(IMPR)=161.680 E(VDW )=426.486 E(ELEC)=-15798.205 | | E(HARM)=0.000 E(CDIH)=12.142 E(NCS )=0.000 E(NOE )=33.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=67.005 E(kin)=46.142 temperature=3.232 | | Etotal =79.841 grad(E)=0.297 E(BOND)=32.671 E(ANGL)=31.388 | | E(DIHE)=8.990 E(IMPR)=7.062 E(VDW )=22.197 E(ELEC)=55.557 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=4.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1984.793 E(kin)=7146.345 temperature=500.516 | | Etotal =-9131.138 grad(E)=35.039 E(BOND)=2254.597 E(ANGL)=1995.972 | | E(DIHE)=1535.262 E(IMPR)=163.284 E(VDW )=550.481 E(ELEC)=-15681.957 | | E(HARM)=0.000 E(CDIH)=14.357 E(NCS )=0.000 E(NOE )=36.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=573.133 E(kin)=52.168 temperature=3.654 | | Etotal =567.342 grad(E)=0.759 E(BOND)=86.296 E(ANGL)=52.804 | | E(DIHE)=73.276 E(IMPR)=9.513 E(VDW )=97.826 E(ELEC)=366.955 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=7.503 | | 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 576248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2293.090 E(kin)=7180.915 temperature=502.937 | | Etotal =-9474.006 grad(E)=34.229 E(BOND)=2169.199 E(ANGL)=1989.165 | | E(DIHE)=1476.278 E(IMPR)=144.269 E(VDW )=351.950 E(ELEC)=-15646.231 | | E(HARM)=0.000 E(CDIH)=8.843 E(NCS )=0.000 E(NOE )=32.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2267.122 E(kin)=7142.534 temperature=500.249 | | Etotal =-9409.657 grad(E)=34.609 E(BOND)=2206.863 E(ANGL)=2008.563 | | E(DIHE)=1479.529 E(IMPR)=157.527 E(VDW )=409.823 E(ELEC)=-15723.203 | | E(HARM)=0.000 E(CDIH)=11.019 E(NCS )=0.000 E(NOE )=40.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.025 E(kin)=36.299 temperature=2.542 | | Etotal =40.383 grad(E)=0.286 E(BOND)=40.268 E(ANGL)=31.079 | | E(DIHE)=9.174 E(IMPR)=7.627 E(VDW )=24.901 E(ELEC)=30.964 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=6.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1993.616 E(kin)=7146.226 temperature=500.507 | | Etotal =-9139.842 grad(E)=35.025 E(BOND)=2253.106 E(ANGL)=1996.366 | | E(DIHE)=1533.521 E(IMPR)=163.104 E(VDW )=546.085 E(ELEC)=-15683.246 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=36.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=566.248 E(kin)=51.750 temperature=3.624 | | Etotal =560.551 grad(E)=0.752 E(BOND)=85.638 E(ANGL)=52.308 | | E(DIHE)=72.789 E(IMPR)=9.512 E(VDW )=99.445 E(ELEC)=361.289 | | E(HARM)=0.000 E(CDIH)=4.672 E(NCS )=0.000 E(NOE )=7.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575877 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2303.619 E(kin)=7090.286 temperature=496.589 | | Etotal =-9393.905 grad(E)=34.644 E(BOND)=2200.034 E(ANGL)=1939.423 | | E(DIHE)=1486.358 E(IMPR)=172.370 E(VDW )=487.236 E(ELEC)=-15717.641 | | E(HARM)=0.000 E(CDIH)=14.742 E(NCS )=0.000 E(NOE )=23.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2292.245 E(kin)=7138.295 temperature=499.952 | | Etotal =-9430.540 grad(E)=34.611 E(BOND)=2205.439 E(ANGL)=2002.439 | | E(DIHE)=1476.639 E(IMPR)=154.725 E(VDW )=382.575 E(ELEC)=-15697.211 | | E(HARM)=0.000 E(CDIH)=10.273 E(NCS )=0.000 E(NOE )=34.582 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.437 E(kin)=43.302 temperature=3.033 | | Etotal =44.390 grad(E)=0.176 E(BOND)=33.505 E(ANGL)=48.297 | | E(DIHE)=15.178 E(IMPR)=5.871 E(VDW )=42.979 E(ELEC)=34.793 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=5.540 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2002.665 E(kin)=7145.986 temperature=500.490 | | Etotal =-9148.651 grad(E)=35.013 E(BOND)=2251.661 E(ANGL)=1996.550 | | E(DIHE)=1531.797 E(IMPR)=162.850 E(VDW )=541.130 E(ELEC)=-15683.669 | | E(HARM)=0.000 E(CDIH)=14.132 E(NCS )=0.000 E(NOE )=36.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=559.961 E(kin)=51.532 temperature=3.609 | | Etotal =554.291 grad(E)=0.745 E(BOND)=84.926 E(ANGL)=52.202 | | E(DIHE)=72.386 E(IMPR)=9.532 E(VDW )=102.133 E(ELEC)=355.832 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=7.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2304.990 E(kin)=7150.396 temperature=500.799 | | Etotal =-9455.387 grad(E)=34.786 E(BOND)=2217.360 E(ANGL)=1977.075 | | E(DIHE)=1457.871 E(IMPR)=161.477 E(VDW )=393.361 E(ELEC)=-15700.440 | | E(HARM)=0.000 E(CDIH)=11.948 E(NCS )=0.000 E(NOE )=25.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2258.258 E(kin)=7141.052 temperature=500.145 | | Etotal =-9399.310 grad(E)=34.674 E(BOND)=2206.558 E(ANGL)=1985.105 | | E(DIHE)=1465.762 E(IMPR)=159.302 E(VDW )=402.459 E(ELEC)=-15668.700 | | E(HARM)=0.000 E(CDIH)=14.280 E(NCS )=0.000 E(NOE )=35.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.276 E(kin)=47.314 temperature=3.314 | | Etotal =59.304 grad(E)=0.155 E(BOND)=39.825 E(ANGL)=28.589 | | E(DIHE)=6.358 E(IMPR)=6.184 E(VDW )=42.463 E(ELEC)=32.095 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=4.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2010.183 E(kin)=7145.841 temperature=500.480 | | Etotal =-9156.023 grad(E)=35.003 E(BOND)=2250.335 E(ANGL)=1996.213 | | E(DIHE)=1529.855 E(IMPR)=162.746 E(VDW )=537.052 E(ELEC)=-15683.229 | | E(HARM)=0.000 E(CDIH)=14.136 E(NCS )=0.000 E(NOE )=36.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=553.398 E(kin)=51.420 temperature=3.601 | | Etotal =547.813 grad(E)=0.736 E(BOND)=84.291 E(ANGL)=51.698 | | E(DIHE)=72.190 E(IMPR)=9.469 E(VDW )=103.568 E(ELEC)=350.613 | | E(HARM)=0.000 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=7.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2302.789 E(kin)=7160.478 temperature=501.505 | | Etotal =-9463.267 grad(E)=34.514 E(BOND)=2153.307 E(ANGL)=1915.919 | | E(DIHE)=1496.216 E(IMPR)=166.223 E(VDW )=420.906 E(ELEC)=-15669.776 | | E(HARM)=0.000 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=40.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2303.183 E(kin)=7138.825 temperature=499.989 | | Etotal =-9442.008 grad(E)=34.635 E(BOND)=2200.828 E(ANGL)=1987.804 | | E(DIHE)=1469.293 E(IMPR)=163.447 E(VDW )=361.630 E(ELEC)=-15673.701 | | E(HARM)=0.000 E(CDIH)=13.308 E(NCS )=0.000 E(NOE )=35.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.675 E(kin)=47.858 temperature=3.352 | | Etotal =54.391 grad(E)=0.198 E(BOND)=37.352 E(ANGL)=34.678 | | E(DIHE)=11.843 E(IMPR)=2.306 E(VDW )=24.160 E(ELEC)=41.591 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=8.047 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-2018.554 E(kin)=7145.640 temperature=500.466 | | Etotal =-9164.194 grad(E)=34.992 E(BOND)=2248.920 E(ANGL)=1995.973 | | E(DIHE)=1528.124 E(IMPR)=162.766 E(VDW )=532.040 E(ELEC)=-15682.957 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=36.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=547.646 E(kin)=51.335 temperature=3.595 | | Etotal =542.106 grad(E)=0.729 E(BOND)=83.725 E(ANGL)=51.309 | | E(DIHE)=71.890 E(IMPR)=9.342 E(VDW )=106.257 E(ELEC)=345.643 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=7.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2266.706 E(kin)=7236.275 temperature=506.814 | | Etotal =-9502.982 grad(E)=34.623 E(BOND)=2172.906 E(ANGL)=1917.116 | | E(DIHE)=1486.385 E(IMPR)=157.789 E(VDW )=399.533 E(ELEC)=-15686.250 | | E(HARM)=0.000 E(CDIH)=10.566 E(NCS )=0.000 E(NOE )=38.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2269.538 E(kin)=7137.504 temperature=499.896 | | Etotal =-9407.041 grad(E)=34.682 E(BOND)=2205.099 E(ANGL)=1995.088 | | E(DIHE)=1478.580 E(IMPR)=163.279 E(VDW )=401.613 E(ELEC)=-15704.204 | | E(HARM)=0.000 E(CDIH)=16.356 E(NCS )=0.000 E(NOE )=37.148 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.256 E(kin)=49.589 temperature=3.473 | | Etotal =52.143 grad(E)=0.305 E(BOND)=38.938 E(ANGL)=41.857 | | E(DIHE)=7.081 E(IMPR)=3.192 E(VDW )=28.589 E(ELEC)=50.946 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=6.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2025.526 E(kin)=7145.414 temperature=500.450 | | Etotal =-9170.940 grad(E)=34.983 E(BOND)=2247.703 E(ANGL)=1995.948 | | E(DIHE)=1526.748 E(IMPR)=162.780 E(VDW )=528.417 E(ELEC)=-15683.547 | | E(HARM)=0.000 E(CDIH)=14.175 E(NCS )=0.000 E(NOE )=36.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=541.577 E(kin)=51.304 temperature=3.593 | | Etotal =536.082 grad(E)=0.722 E(BOND)=83.121 E(ANGL)=51.070 | | E(DIHE)=71.361 E(IMPR)=9.227 E(VDW )=107.047 E(ELEC)=340.932 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=7.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2388.145 E(kin)=7210.815 temperature=505.031 | | Etotal =-9598.960 grad(E)=34.156 E(BOND)=2166.421 E(ANGL)=1925.936 | | E(DIHE)=1474.232 E(IMPR)=156.414 E(VDW )=391.467 E(ELEC)=-15774.555 | | E(HARM)=0.000 E(CDIH)=21.308 E(NCS )=0.000 E(NOE )=39.818 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2358.626 E(kin)=7151.119 temperature=500.850 | | Etotal =-9509.745 grad(E)=34.617 E(BOND)=2207.011 E(ANGL)=1960.634 | | E(DIHE)=1476.014 E(IMPR)=162.292 E(VDW )=399.635 E(ELEC)=-15770.189 | | E(HARM)=0.000 E(CDIH)=14.011 E(NCS )=0.000 E(NOE )=40.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.321 E(kin)=49.161 temperature=3.443 | | Etotal =52.743 grad(E)=0.313 E(BOND)=44.651 E(ANGL)=29.825 | | E(DIHE)=6.772 E(IMPR)=3.877 E(VDW )=15.146 E(ELEC)=29.475 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=6.220 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-2034.529 E(kin)=7145.569 temperature=500.461 | | Etotal =-9180.097 grad(E)=34.974 E(BOND)=2246.603 E(ANGL)=1994.994 | | E(DIHE)=1525.377 E(IMPR)=162.767 E(VDW )=524.936 E(ELEC)=-15685.889 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=36.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=536.959 E(kin)=51.256 temperature=3.590 | | Etotal =531.706 grad(E)=0.717 E(BOND)=82.582 E(ANGL)=50.936 | | E(DIHE)=70.878 E(IMPR)=9.124 E(VDW )=107.665 E(ELEC)=336.621 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=7.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2425.755 E(kin)=7205.062 temperature=504.628 | | Etotal =-9630.816 grad(E)=33.944 E(BOND)=2177.547 E(ANGL)=1897.140 | | E(DIHE)=1481.243 E(IMPR)=162.620 E(VDW )=422.337 E(ELEC)=-15821.505 | | E(HARM)=0.000 E(CDIH)=7.362 E(NCS )=0.000 E(NOE )=42.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.696 E(kin)=7143.813 temperature=500.338 | | Etotal =-9532.509 grad(E)=34.615 E(BOND)=2202.687 E(ANGL)=1929.489 | | E(DIHE)=1479.299 E(IMPR)=158.277 E(VDW )=449.859 E(ELEC)=-15813.632 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=47.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.153 E(kin)=30.342 temperature=2.125 | | Etotal =36.350 grad(E)=0.215 E(BOND)=40.538 E(ANGL)=29.793 | | E(DIHE)=2.809 E(IMPR)=3.387 E(VDW )=33.946 E(ELEC)=59.530 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2043.849 E(kin)=7145.522 temperature=500.458 | | Etotal =-9189.371 grad(E)=34.964 E(BOND)=2245.447 E(ANGL)=1993.270 | | E(DIHE)=1524.164 E(IMPR)=162.649 E(VDW )=522.961 E(ELEC)=-15689.250 | | E(HARM)=0.000 E(CDIH)=14.175 E(NCS )=0.000 E(NOE )=37.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=532.878 E(kin)=50.817 temperature=3.559 | | Etotal =527.720 grad(E)=0.711 E(BOND)=82.055 E(ANGL)=51.571 | | E(DIHE)=70.328 E(IMPR)=9.048 E(VDW )=107.058 E(ELEC)=332.932 | | E(HARM)=0.000 E(CDIH)=4.715 E(NCS )=0.000 E(NOE )=7.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2358.554 E(kin)=7076.471 temperature=495.622 | | Etotal =-9435.024 grad(E)=34.451 E(BOND)=2183.061 E(ANGL)=2011.804 | | E(DIHE)=1484.787 E(IMPR)=164.374 E(VDW )=373.205 E(ELEC)=-15703.014 | | E(HARM)=0.000 E(CDIH)=15.316 E(NCS )=0.000 E(NOE )=35.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2411.436 E(kin)=7128.105 temperature=499.238 | | Etotal =-9539.541 grad(E)=34.507 E(BOND)=2190.962 E(ANGL)=1977.718 | | E(DIHE)=1488.858 E(IMPR)=156.931 E(VDW )=423.124 E(ELEC)=-15833.574 | | E(HARM)=0.000 E(CDIH)=12.984 E(NCS )=0.000 E(NOE )=43.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.108 E(kin)=41.156 temperature=2.883 | | Etotal =50.281 grad(E)=0.240 E(BOND)=47.619 E(ANGL)=40.862 | | E(DIHE)=7.212 E(IMPR)=6.051 E(VDW )=29.744 E(ELEC)=78.233 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=6.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2053.274 E(kin)=7145.076 temperature=500.427 | | Etotal =-9198.350 grad(E)=34.952 E(BOND)=2244.050 E(ANGL)=1992.871 | | E(DIHE)=1523.259 E(IMPR)=162.502 E(VDW )=520.401 E(ELEC)=-15692.951 | | E(HARM)=0.000 E(CDIH)=14.144 E(NCS )=0.000 E(NOE )=37.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=529.212 E(kin)=50.667 temperature=3.549 | | Etotal =523.904 grad(E)=0.706 E(BOND)=81.809 E(ANGL)=51.383 | | E(DIHE)=69.654 E(IMPR)=9.029 E(VDW )=106.955 E(ELEC)=329.664 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=7.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2417.743 E(kin)=7126.918 temperature=499.155 | | Etotal =-9544.661 grad(E)=34.468 E(BOND)=2237.472 E(ANGL)=1887.718 | | E(DIHE)=1532.785 E(IMPR)=162.318 E(VDW )=428.712 E(ELEC)=-15852.459 | | E(HARM)=0.000 E(CDIH)=19.952 E(NCS )=0.000 E(NOE )=38.841 | | 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)=-2391.253 E(kin)=7148.475 temperature=500.665 | | Etotal =-9539.727 grad(E)=34.468 E(BOND)=2189.692 E(ANGL)=1975.947 | | E(DIHE)=1496.187 E(IMPR)=164.631 E(VDW )=403.875 E(ELEC)=-15816.471 | | E(HARM)=0.000 E(CDIH)=13.719 E(NCS )=0.000 E(NOE )=32.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.369 E(kin)=47.734 temperature=3.343 | | Etotal =67.594 grad(E)=0.207 E(BOND)=47.440 E(ANGL)=43.302 | | E(DIHE)=15.235 E(IMPR)=4.241 E(VDW )=19.507 E(ELEC)=58.759 | | E(HARM)=0.000 E(CDIH)=4.539 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 2000 steps ----------------------------- | E(kin)+E(total)=-2061.724 E(kin)=7145.161 temperature=500.433 | | Etotal =-9206.884 grad(E)=34.940 E(BOND)=2242.691 E(ANGL)=1992.448 | | E(DIHE)=1522.582 E(IMPR)=162.555 E(VDW )=517.488 E(ELEC)=-15696.039 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=37.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=525.285 E(kin)=50.598 temperature=3.544 | | Etotal =520.162 grad(E)=0.702 E(BOND)=81.570 E(ANGL)=51.265 | | E(DIHE)=68.950 E(IMPR)=8.947 E(VDW )=107.209 E(ELEC)=326.221 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=7.530 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4790 SELRPN: 0 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.00325 -0.03296 -0.00775 ang. mom. [amu A/ps] :-195511.10442 278927.60592 57911.47960 kin. ener. [Kcal/mol] : 0.33118 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 12199 exclusions, 4145 interactions(1-4) and 8054 GB exclusions NBONDS: found 579432 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)=-1191.198 E(kin)=7252.931 temperature=507.981 | | Etotal =-8444.128 grad(E)=34.031 E(BOND)=2199.243 E(ANGL)=1939.696 | | E(DIHE)=2554.641 E(IMPR)=227.246 E(VDW )=428.712 E(ELEC)=-15852.459 | | E(HARM)=0.000 E(CDIH)=19.952 E(NCS )=0.000 E(NOE )=38.841 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 579406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579287 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1482.039 E(kin)=7185.019 temperature=503.224 | | Etotal =-8667.058 grad(E)=35.017 E(BOND)=2226.375 E(ANGL)=2022.783 | | E(DIHE)=2315.858 E(IMPR)=200.795 E(VDW )=503.431 E(ELEC)=-15992.090 | | E(HARM)=0.000 E(CDIH)=9.164 E(NCS )=0.000 E(NOE )=46.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1297.010 E(kin)=7176.256 temperature=502.610 | | Etotal =-8473.266 grad(E)=35.252 E(BOND)=2229.575 E(ANGL)=2089.002 | | E(DIHE)=2385.156 E(IMPR)=219.573 E(VDW )=453.612 E(ELEC)=-15899.441 | | E(HARM)=0.000 E(CDIH)=14.992 E(NCS )=0.000 E(NOE )=34.265 | | 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 50 steps ----------------------- | E(kin)+E(total)=102.577 E(kin)=68.037 temperature=4.765 | | Etotal =135.485 grad(E)=0.711 E(BOND)=42.852 E(ANGL)=66.739 | | E(DIHE)=61.830 E(IMPR)=11.331 E(VDW )=23.383 E(ELEC)=49.271 | | E(HARM)=0.000 E(CDIH)=3.759 E(NCS )=0.000 E(NOE )=10.148 | | 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 579435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579554 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1577.213 E(kin)=7109.480 temperature=497.934 | | Etotal =-8686.693 grad(E)=35.337 E(BOND)=2166.539 E(ANGL)=2126.776 | | E(DIHE)=2302.785 E(IMPR)=215.043 E(VDW )=460.143 E(ELEC)=-16006.006 | | E(HARM)=0.000 E(CDIH)=9.493 E(NCS )=0.000 E(NOE )=38.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1555.073 E(kin)=7150.135 temperature=500.781 | | Etotal =-8705.208 grad(E)=34.871 E(BOND)=2194.705 E(ANGL)=2054.049 | | E(DIHE)=2322.357 E(IMPR)=206.692 E(VDW )=488.236 E(ELEC)=-16026.473 | | E(HARM)=0.000 E(CDIH)=12.133 E(NCS )=0.000 E(NOE )=43.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.695 E(kin)=57.838 temperature=4.051 | | Etotal =61.621 grad(E)=0.593 E(BOND)=34.635 E(ANGL)=53.619 | | E(DIHE)=12.313 E(IMPR)=9.589 E(VDW )=25.007 E(ELEC)=25.289 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=5.493 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1426.041 E(kin)=7163.196 temperature=501.696 | | Etotal =-8589.237 grad(E)=35.062 E(BOND)=2212.140 E(ANGL)=2071.526 | | E(DIHE)=2353.757 E(IMPR)=213.132 E(VDW )=470.924 E(ELEC)=-15962.957 | | E(HARM)=0.000 E(CDIH)=13.562 E(NCS )=0.000 E(NOE )=38.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.966 E(kin)=64.480 temperature=4.516 | | Etotal =156.608 grad(E)=0.682 E(BOND)=42.684 E(ANGL)=63.008 | | E(DIHE)=54.527 E(IMPR)=12.315 E(VDW )=29.762 E(ELEC)=74.618 | | E(HARM)=0.000 E(CDIH)=4.043 E(NCS )=0.000 E(NOE )=9.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578140 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1526.498 E(kin)=7049.088 temperature=493.704 | | Etotal =-8575.587 grad(E)=35.711 E(BOND)=2221.756 E(ANGL)=2062.869 | | E(DIHE)=2303.291 E(IMPR)=198.810 E(VDW )=482.769 E(ELEC)=-15897.398 | | E(HARM)=0.000 E(CDIH)=8.658 E(NCS )=0.000 E(NOE )=43.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1557.524 E(kin)=7133.171 temperature=499.593 | | Etotal =-8690.695 grad(E)=34.853 E(BOND)=2193.188 E(ANGL)=2021.178 | | E(DIHE)=2304.428 E(IMPR)=210.142 E(VDW )=475.257 E(ELEC)=-15950.925 | | E(HARM)=0.000 E(CDIH)=12.804 E(NCS )=0.000 E(NOE )=43.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.483 E(kin)=65.401 temperature=4.581 | | Etotal =73.833 grad(E)=0.665 E(BOND)=35.106 E(ANGL)=44.774 | | E(DIHE)=7.544 E(IMPR)=5.387 E(VDW )=13.746 E(ELEC)=25.932 | | E(HARM)=0.000 E(CDIH)=4.743 E(NCS )=0.000 E(NOE )=4.675 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1469.869 E(kin)=7153.188 temperature=500.995 | | Etotal =-8623.056 grad(E)=34.992 E(BOND)=2205.822 E(ANGL)=2054.743 | | E(DIHE)=2337.314 E(IMPR)=212.136 E(VDW )=472.368 E(ELEC)=-15958.946 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=40.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.184 E(kin)=66.316 temperature=4.645 | | Etotal =143.022 grad(E)=0.684 E(BOND)=41.295 E(ANGL)=62.275 | | E(DIHE)=50.417 E(IMPR)=10.619 E(VDW )=25.645 E(ELEC)=62.994 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=8.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1447.926 E(kin)=7067.334 temperature=494.982 | | Etotal =-8515.260 grad(E)=35.487 E(BOND)=2241.886 E(ANGL)=2061.513 | | E(DIHE)=2311.313 E(IMPR)=199.358 E(VDW )=427.948 E(ELEC)=-15830.418 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=56.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1530.655 E(kin)=7129.525 temperature=499.338 | | Etotal =-8660.179 grad(E)=34.933 E(BOND)=2204.614 E(ANGL)=2060.207 | | E(DIHE)=2310.260 E(IMPR)=199.066 E(VDW )=423.496 E(ELEC)=-15910.156 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=40.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.183 E(kin)=48.087 temperature=3.368 | | Etotal =66.628 grad(E)=0.376 E(BOND)=32.873 E(ANGL)=36.001 | | E(DIHE)=9.685 E(IMPR)=7.831 E(VDW )=38.941 E(ELEC)=25.855 | | E(HARM)=0.000 E(CDIH)=3.457 E(NCS )=0.000 E(NOE )=7.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1485.065 E(kin)=7147.272 temperature=500.580 | | Etotal =-8632.337 grad(E)=34.977 E(BOND)=2205.520 E(ANGL)=2056.109 | | E(DIHE)=2330.550 E(IMPR)=208.868 E(VDW )=460.150 E(ELEC)=-15946.749 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=40.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.098 E(kin)=63.099 temperature=4.419 | | Etotal =129.266 grad(E)=0.622 E(BOND)=39.362 E(ANGL)=56.906 | | E(DIHE)=45.465 E(IMPR)=11.486 E(VDW )=36.335 E(ELEC)=59.914 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=8.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.02089 0.05896 -0.05998 ang. mom. [amu A/ps] : 219886.68785-276402.23154-140810.40935 kin. ener. [Kcal/mol] : 2.14967 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-1711.629 E(kin)=6702.203 temperature=469.409 | | Etotal =-8413.832 grad(E)=35.035 E(BOND)=2202.773 E(ANGL)=2122.311 | | E(DIHE)=2311.313 E(IMPR)=279.102 E(VDW )=427.948 E(ELEC)=-15830.418 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=56.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2101.135 E(kin)=6749.624 temperature=472.730 | | Etotal =-8850.759 grad(E)=34.548 E(BOND)=2122.840 E(ANGL)=1953.152 | | E(DIHE)=2316.524 E(IMPR)=222.945 E(VDW )=443.380 E(ELEC)=-15970.101 | | E(HARM)=0.000 E(CDIH)=14.839 E(NCS )=0.000 E(NOE )=45.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1903.725 E(kin)=6830.836 temperature=478.418 | | Etotal =-8734.561 grad(E)=34.642 E(BOND)=2146.750 E(ANGL)=1972.910 | | E(DIHE)=2321.066 E(IMPR)=235.652 E(VDW )=403.299 E(ELEC)=-15868.009 | | E(HARM)=0.000 E(CDIH)=13.756 E(NCS )=0.000 E(NOE )=40.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.524 E(kin)=54.764 temperature=3.836 | | Etotal =133.404 grad(E)=0.388 E(BOND)=42.187 E(ANGL)=60.571 | | E(DIHE)=9.480 E(IMPR)=16.311 E(VDW )=22.757 E(ELEC)=50.919 | | E(HARM)=0.000 E(CDIH)=4.614 E(NCS )=0.000 E(NOE )=7.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2078.670 E(kin)=6713.666 temperature=470.212 | | Etotal =-8792.336 grad(E)=35.220 E(BOND)=2178.047 E(ANGL)=2033.528 | | E(DIHE)=2307.869 E(IMPR)=242.404 E(VDW )=470.837 E(ELEC)=-16070.545 | | E(HARM)=0.000 E(CDIH)=6.031 E(NCS )=0.000 E(NOE )=39.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2099.732 E(kin)=6780.032 temperature=474.860 | | Etotal =-8879.764 grad(E)=34.399 E(BOND)=2125.601 E(ANGL)=1966.127 | | E(DIHE)=2308.688 E(IMPR)=234.251 E(VDW )=465.382 E(ELEC)=-16032.426 | | E(HARM)=0.000 E(CDIH)=13.178 E(NCS )=0.000 E(NOE )=39.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.711 E(kin)=55.588 temperature=3.893 | | Etotal =59.594 grad(E)=0.417 E(BOND)=40.659 E(ANGL)=48.837 | | E(DIHE)=8.224 E(IMPR)=6.636 E(VDW )=23.380 E(ELEC)=51.024 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=3.405 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2001.728 E(kin)=6805.434 temperature=476.639 | | Etotal =-8807.162 grad(E)=34.520 E(BOND)=2136.176 E(ANGL)=1969.518 | | E(DIHE)=2314.877 E(IMPR)=234.951 E(VDW )=434.341 E(ELEC)=-15950.217 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=39.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.318 E(kin)=60.744 temperature=4.254 | | Etotal =126.273 grad(E)=0.421 E(BOND)=42.758 E(ANGL)=55.122 | | E(DIHE)=10.820 E(IMPR)=12.471 E(VDW )=38.676 E(ELEC)=96.728 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=5.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580666 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2119.250 E(kin)=6828.033 temperature=478.222 | | Etotal =-8947.283 grad(E)=34.502 E(BOND)=2064.359 E(ANGL)=1964.909 | | E(DIHE)=2283.546 E(IMPR)=213.295 E(VDW )=474.711 E(ELEC)=-16008.726 | | E(HARM)=0.000 E(CDIH)=13.970 E(NCS )=0.000 E(NOE )=46.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2145.730 E(kin)=6788.709 temperature=475.467 | | Etotal =-8934.440 grad(E)=34.254 E(BOND)=2119.669 E(ANGL)=1955.506 | | E(DIHE)=2306.261 E(IMPR)=230.176 E(VDW )=413.066 E(ELEC)=-16018.997 | | E(HARM)=0.000 E(CDIH)=11.875 E(NCS )=0.000 E(NOE )=48.005 | | 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)=23.379 E(kin)=44.269 temperature=3.100 | | Etotal =43.360 grad(E)=0.331 E(BOND)=31.085 E(ANGL)=28.136 | | E(DIHE)=14.204 E(IMPR)=11.832 E(VDW )=34.893 E(ELEC)=24.463 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2049.729 E(kin)=6799.859 temperature=476.248 | | Etotal =-8849.588 grad(E)=34.432 E(BOND)=2130.674 E(ANGL)=1964.847 | | E(DIHE)=2312.005 E(IMPR)=233.360 E(VDW )=427.249 E(ELEC)=-15973.144 | | E(HARM)=0.000 E(CDIH)=12.936 E(NCS )=0.000 E(NOE )=42.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.684 E(kin)=56.350 temperature=3.947 | | Etotal =121.887 grad(E)=0.413 E(BOND)=40.019 E(ANGL)=48.303 | | E(DIHE)=12.720 E(IMPR)=12.467 E(VDW )=38.777 E(ELEC)=86.535 | | E(HARM)=0.000 E(CDIH)=4.178 E(NCS )=0.000 E(NOE )=6.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580836 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2142.899 E(kin)=6779.578 temperature=474.828 | | Etotal =-8922.478 grad(E)=34.539 E(BOND)=2118.341 E(ANGL)=1984.776 | | E(DIHE)=2306.770 E(IMPR)=214.082 E(VDW )=457.863 E(ELEC)=-16051.071 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=37.853 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2149.572 E(kin)=6784.615 temperature=475.181 | | Etotal =-8934.186 grad(E)=34.192 E(BOND)=2114.334 E(ANGL)=1965.029 | | E(DIHE)=2307.593 E(IMPR)=218.553 E(VDW )=455.869 E(ELEC)=-16041.097 | | E(HARM)=0.000 E(CDIH)=10.048 E(NCS )=0.000 E(NOE )=35.484 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.168 E(kin)=37.181 temperature=2.604 | | Etotal =38.355 grad(E)=0.261 E(BOND)=26.250 E(ANGL)=31.504 | | E(DIHE)=11.392 E(IMPR)=6.319 E(VDW )=19.039 E(ELEC)=34.338 | | E(HARM)=0.000 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=5.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2074.690 E(kin)=6796.048 temperature=475.981 | | Etotal =-8870.738 grad(E)=34.372 E(BOND)=2126.589 E(ANGL)=1964.893 | | E(DIHE)=2310.902 E(IMPR)=229.658 E(VDW )=434.404 E(ELEC)=-15990.132 | | E(HARM)=0.000 E(CDIH)=12.214 E(NCS )=0.000 E(NOE )=40.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.551 E(kin)=52.637 temperature=3.687 | | Etotal =113.367 grad(E)=0.394 E(BOND)=37.729 E(ANGL)=44.699 | | E(DIHE)=12.548 E(IMPR)=12.948 E(VDW )=37.039 E(ELEC)=82.321 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=7.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.01009 0.01176 0.01054 ang. mom. [amu A/ps] : -18223.02628-232363.70476 168158.26736 kin. ener. [Kcal/mol] : 0.10052 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-2368.048 E(kin)=6451.848 temperature=451.874 | | Etotal =-8819.896 grad(E)=34.184 E(BOND)=2081.759 E(ANGL)=2038.307 | | E(DIHE)=2306.770 E(IMPR)=299.715 E(VDW )=457.863 E(ELEC)=-16051.071 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=37.853 | | 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 582176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2809.178 E(kin)=6430.129 temperature=450.353 | | Etotal =-9239.307 grad(E)=34.020 E(BOND)=1997.028 E(ANGL)=1894.916 | | E(DIHE)=2310.673 E(IMPR)=251.200 E(VDW )=494.527 E(ELEC)=-16232.951 | | E(HARM)=0.000 E(CDIH)=10.029 E(NCS )=0.000 E(NOE )=35.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2608.085 E(kin)=6480.098 temperature=453.853 | | Etotal =-9088.183 grad(E)=33.695 E(BOND)=2057.657 E(ANGL)=1892.960 | | E(DIHE)=2321.941 E(IMPR)=254.754 E(VDW )=453.153 E(ELEC)=-16122.611 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=41.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.165 E(kin)=51.879 temperature=3.633 | | Etotal =122.261 grad(E)=0.446 E(BOND)=34.348 E(ANGL)=48.214 | | E(DIHE)=10.805 E(IMPR)=12.566 E(VDW )=34.295 E(ELEC)=75.917 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=4.111 | | 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 581892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2867.592 E(kin)=6396.399 temperature=447.991 | | Etotal =-9263.991 grad(E)=33.860 E(BOND)=2067.883 E(ANGL)=1811.691 | | E(DIHE)=2294.984 E(IMPR)=274.956 E(VDW )=484.216 E(ELEC)=-16253.382 | | E(HARM)=0.000 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=38.962 | | 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)=-2880.706 E(kin)=6431.278 temperature=450.434 | | Etotal =-9311.984 grad(E)=33.394 E(BOND)=2036.992 E(ANGL)=1852.507 | | E(DIHE)=2303.568 E(IMPR)=260.945 E(VDW )=446.287 E(ELEC)=-16259.733 | | E(HARM)=0.000 E(CDIH)=11.375 E(NCS )=0.000 E(NOE )=36.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.705 E(kin)=48.825 temperature=3.420 | | Etotal =51.102 grad(E)=0.427 E(BOND)=33.218 E(ANGL)=49.778 | | E(DIHE)=7.752 E(IMPR)=15.981 E(VDW )=31.007 E(ELEC)=42.216 | | E(HARM)=0.000 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2744.395 E(kin)=6455.688 temperature=452.143 | | Etotal =-9200.083 grad(E)=33.544 E(BOND)=2047.324 E(ANGL)=1872.733 | | E(DIHE)=2312.755 E(IMPR)=257.850 E(VDW )=449.720 E(ELEC)=-16191.172 | | E(HARM)=0.000 E(CDIH)=11.756 E(NCS )=0.000 E(NOE )=38.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.280 E(kin)=55.978 temperature=3.921 | | Etotal =145.950 grad(E)=0.462 E(BOND)=35.332 E(ANGL)=53.013 | | E(DIHE)=13.146 E(IMPR)=14.705 E(VDW )=32.872 E(ELEC)=92.051 | | E(HARM)=0.000 E(CDIH)=3.065 E(NCS )=0.000 E(NOE )=6.097 | | 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 582100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2986.282 E(kin)=6433.758 temperature=450.607 | | Etotal =-9420.040 grad(E)=33.118 E(BOND)=2022.207 E(ANGL)=1813.163 | | E(DIHE)=2315.924 E(IMPR)=254.266 E(VDW )=529.227 E(ELEC)=-16394.867 | | E(HARM)=0.000 E(CDIH)=6.713 E(NCS )=0.000 E(NOE )=33.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.882 E(kin)=6439.543 temperature=451.013 | | Etotal =-9393.425 grad(E)=33.268 E(BOND)=2026.462 E(ANGL)=1806.736 | | E(DIHE)=2312.210 E(IMPR)=246.546 E(VDW )=501.354 E(ELEC)=-16336.308 | | E(HARM)=0.000 E(CDIH)=10.113 E(NCS )=0.000 E(NOE )=39.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.682 E(kin)=41.713 temperature=2.921 | | Etotal =43.743 grad(E)=0.372 E(BOND)=34.541 E(ANGL)=37.980 | | E(DIHE)=8.361 E(IMPR)=7.892 E(VDW )=14.389 E(ELEC)=39.323 | | E(HARM)=0.000 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=5.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2814.224 E(kin)=6450.306 temperature=451.766 | | Etotal =-9264.531 grad(E)=33.452 E(BOND)=2040.370 E(ANGL)=1850.734 | | E(DIHE)=2312.573 E(IMPR)=254.082 E(VDW )=466.931 E(ELEC)=-16239.551 | | E(HARM)=0.000 E(CDIH)=11.208 E(NCS )=0.000 E(NOE )=39.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.489 E(kin)=52.220 temperature=3.657 | | Etotal =152.137 grad(E)=0.453 E(BOND)=36.423 E(ANGL)=57.639 | | E(DIHE)=11.772 E(IMPR)=13.904 E(VDW )=37.173 E(ELEC)=104.141 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=5.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3036.066 E(kin)=6453.488 temperature=451.989 | | Etotal =-9489.555 grad(E)=32.788 E(BOND)=2017.712 E(ANGL)=1806.344 | | E(DIHE)=2335.663 E(IMPR)=273.818 E(VDW )=515.044 E(ELEC)=-16489.494 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=41.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3051.140 E(kin)=6431.538 temperature=450.452 | | Etotal =-9482.678 grad(E)=33.146 E(BOND)=2017.125 E(ANGL)=1815.092 | | E(DIHE)=2319.109 E(IMPR)=262.428 E(VDW )=495.705 E(ELEC)=-16440.992 | | E(HARM)=0.000 E(CDIH)=11.341 E(NCS )=0.000 E(NOE )=37.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.950 E(kin)=44.810 temperature=3.138 | | Etotal =55.066 grad(E)=0.352 E(BOND)=26.022 E(ANGL)=37.705 | | E(DIHE)=8.368 E(IMPR)=12.844 E(VDW )=24.738 E(ELEC)=30.109 | | E(HARM)=0.000 E(CDIH)=3.693 E(NCS )=0.000 E(NOE )=4.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2873.453 E(kin)=6445.614 temperature=451.438 | | Etotal =-9319.067 grad(E)=33.376 E(BOND)=2034.559 E(ANGL)=1841.824 | | E(DIHE)=2314.207 E(IMPR)=256.169 E(VDW )=474.125 E(ELEC)=-16289.911 | | E(HARM)=0.000 E(CDIH)=11.241 E(NCS )=0.000 E(NOE )=38.719 | | 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 200 steps ----------------------- | E(kin)+E(total)=177.435 E(kin)=51.120 temperature=3.580 | | Etotal =164.439 grad(E)=0.450 E(BOND)=35.575 E(ANGL)=55.546 | | E(DIHE)=11.378 E(IMPR)=14.117 E(VDW )=36.669 E(ELEC)=126.369 | | E(HARM)=0.000 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=5.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.08160 0.03923 -0.03134 ang. mom. [amu A/ps] : 133942.01657 25592.39464 1239.44212 kin. ener. [Kcal/mol] : 2.62734 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-3219.171 E(kin)=6141.737 temperature=430.155 | | Etotal =-9360.908 grad(E)=32.500 E(BOND)=1984.591 E(ANGL)=1858.584 | | E(DIHE)=2335.663 E(IMPR)=383.345 E(VDW )=515.044 E(ELEC)=-16489.494 | | E(HARM)=0.000 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=41.289 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584280 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3680.539 E(kin)=6042.816 temperature=423.227 | | Etotal =-9723.355 grad(E)=32.404 E(BOND)=2032.369 E(ANGL)=1712.379 | | E(DIHE)=2287.585 E(IMPR)=279.591 E(VDW )=450.834 E(ELEC)=-16523.790 | | E(HARM)=0.000 E(CDIH)=6.876 E(NCS )=0.000 E(NOE )=30.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3489.826 E(kin)=6123.916 temperature=428.907 | | Etotal =-9613.742 grad(E)=32.401 E(BOND)=2012.166 E(ANGL)=1745.404 | | E(DIHE)=2303.672 E(IMPR)=299.529 E(VDW )=481.496 E(ELEC)=-16501.757 | | E(HARM)=0.000 E(CDIH)=8.794 E(NCS )=0.000 E(NOE )=36.953 | | 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 50 steps ----------------------- | E(kin)+E(total)=142.545 E(kin)=39.983 temperature=2.800 | | Etotal =129.394 grad(E)=0.282 E(BOND)=39.030 E(ANGL)=49.221 | | E(DIHE)=16.442 E(IMPR)=28.728 E(VDW )=21.551 E(ELEC)=17.271 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=5.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3721.729 E(kin)=6021.441 temperature=421.730 | | Etotal =-9743.170 grad(E)=32.549 E(BOND)=2077.446 E(ANGL)=1695.593 | | E(DIHE)=2297.073 E(IMPR)=291.170 E(VDW )=534.115 E(ELEC)=-16684.225 | | E(HARM)=0.000 E(CDIH)=10.931 E(NCS )=0.000 E(NOE )=34.726 | | 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)=-3690.297 E(kin)=6072.704 temperature=425.320 | | Etotal =-9763.001 grad(E)=32.164 E(BOND)=1984.011 E(ANGL)=1704.840 | | E(DIHE)=2298.045 E(IMPR)=277.136 E(VDW )=520.275 E(ELEC)=-16598.401 | | E(HARM)=0.000 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=39.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.451 E(kin)=34.242 temperature=2.398 | | Etotal =36.529 grad(E)=0.185 E(BOND)=34.364 E(ANGL)=35.611 | | E(DIHE)=9.631 E(IMPR)=7.657 E(VDW )=31.948 E(ELEC)=54.799 | | E(HARM)=0.000 E(CDIH)=3.068 E(NCS )=0.000 E(NOE )=6.523 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3590.062 E(kin)=6098.310 temperature=427.113 | | Etotal =-9688.371 grad(E)=32.282 E(BOND)=1998.088 E(ANGL)=1725.122 | | E(DIHE)=2300.859 E(IMPR)=288.332 E(VDW )=500.886 E(ELEC)=-16550.079 | | E(HARM)=0.000 E(CDIH)=10.402 E(NCS )=0.000 E(NOE )=38.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.626 E(kin)=45.180 temperature=3.164 | | Etotal =120.864 grad(E)=0.266 E(BOND)=39.374 E(ANGL)=47.505 | | E(DIHE)=13.764 E(IMPR)=23.819 E(VDW )=33.444 E(ELEC)=63.132 | | E(HARM)=0.000 E(CDIH)=3.770 E(NCS )=0.000 E(NOE )=6.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3854.880 E(kin)=6005.480 temperature=420.612 | | Etotal =-9860.359 grad(E)=32.099 E(BOND)=1998.722 E(ANGL)=1718.596 | | E(DIHE)=2297.664 E(IMPR)=264.649 E(VDW )=575.137 E(ELEC)=-16775.948 | | E(HARM)=0.000 E(CDIH)=12.614 E(NCS )=0.000 E(NOE )=48.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3797.769 E(kin)=6083.394 temperature=426.069 | | Etotal =-9881.163 grad(E)=31.991 E(BOND)=1972.031 E(ANGL)=1711.041 | | E(DIHE)=2296.709 E(IMPR)=264.596 E(VDW )=575.016 E(ELEC)=-16750.664 | | E(HARM)=0.000 E(CDIH)=11.474 E(NCS )=0.000 E(NOE )=38.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.879 E(kin)=42.295 temperature=2.962 | | Etotal =44.280 grad(E)=0.203 E(BOND)=35.232 E(ANGL)=25.263 | | E(DIHE)=5.715 E(IMPR)=8.280 E(VDW )=13.546 E(ELEC)=36.643 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=7.681 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3659.297 E(kin)=6093.338 temperature=426.765 | | Etotal =-9752.635 grad(E)=32.185 E(BOND)=1989.403 E(ANGL)=1720.428 | | E(DIHE)=2299.476 E(IMPR)=280.420 E(VDW )=525.596 E(ELEC)=-16616.940 | | E(HARM)=0.000 E(CDIH)=10.759 E(NCS )=0.000 E(NOE )=38.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=153.326 E(kin)=44.795 temperature=3.137 | | Etotal =136.572 grad(E)=0.282 E(BOND)=39.978 E(ANGL)=41.968 | | E(DIHE)=11.875 E(IMPR)=22.940 E(VDW )=45.033 E(ELEC)=109.753 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=6.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3803.375 E(kin)=6040.026 temperature=423.031 | | Etotal =-9843.401 grad(E)=32.150 E(BOND)=1947.782 E(ANGL)=1749.674 | | E(DIHE)=2303.645 E(IMPR)=274.570 E(VDW )=552.762 E(ELEC)=-16726.396 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=46.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3824.168 E(kin)=6062.999 temperature=424.640 | | Etotal =-9887.167 grad(E)=31.876 E(BOND)=1968.533 E(ANGL)=1723.538 | | E(DIHE)=2307.106 E(IMPR)=270.844 E(VDW )=551.475 E(ELEC)=-16759.218 | | E(HARM)=0.000 E(CDIH)=9.756 E(NCS )=0.000 E(NOE )=40.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.586 E(kin)=37.607 temperature=2.634 | | Etotal =39.002 grad(E)=0.321 E(BOND)=32.952 E(ANGL)=31.981 | | E(DIHE)=7.538 E(IMPR)=14.766 E(VDW )=36.920 E(ELEC)=33.409 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3700.515 E(kin)=6085.753 temperature=426.234 | | Etotal =-9786.268 grad(E)=32.108 E(BOND)=1984.185 E(ANGL)=1721.206 | | E(DIHE)=2301.383 E(IMPR)=278.026 E(VDW )=532.066 E(ELEC)=-16652.510 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=38.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=150.871 E(kin)=45.068 temperature=3.156 | | Etotal =133.277 grad(E)=0.322 E(BOND)=39.393 E(ANGL)=39.730 | | E(DIHE)=11.440 E(IMPR)=21.596 E(VDW )=44.580 E(ELEC)=114.494 | | E(HARM)=0.000 E(CDIH)=3.547 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.03070 0.00926 -0.01633 ang. mom. [amu A/ps] : -92582.57198-273143.98393 113292.24432 kin. ener. [Kcal/mol] : 0.37066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-3949.641 E(kin)=5763.106 temperature=403.636 | | Etotal =-9712.746 grad(E)=31.939 E(BOND)=1915.035 E(ANGL)=1803.248 | | E(DIHE)=2303.645 E(IMPR)=384.398 E(VDW )=552.762 E(ELEC)=-16726.396 | | E(HARM)=0.000 E(CDIH)=7.838 E(NCS )=0.000 E(NOE )=46.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4462.537 E(kin)=5699.560 temperature=399.186 | | Etotal =-10162.097 grad(E)=31.119 E(BOND)=1894.543 E(ANGL)=1592.599 | | E(DIHE)=2294.213 E(IMPR)=278.640 E(VDW )=606.290 E(ELEC)=-16882.838 | | E(HARM)=0.000 E(CDIH)=6.848 E(NCS )=0.000 E(NOE )=47.607 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4283.335 E(kin)=5772.984 temperature=404.328 | | Etotal =-10056.318 grad(E)=31.223 E(BOND)=1907.321 E(ANGL)=1673.946 | | E(DIHE)=2298.309 E(IMPR)=298.737 E(VDW )=554.179 E(ELEC)=-16836.505 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=37.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=160.087 E(kin)=54.606 temperature=3.824 | | Etotal =135.079 grad(E)=0.313 E(BOND)=47.830 E(ANGL)=61.423 | | E(DIHE)=6.783 E(IMPR)=24.188 E(VDW )=33.996 E(ELEC)=61.230 | | E(HARM)=0.000 E(CDIH)=2.850 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589070 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4564.783 E(kin)=5743.042 temperature=402.231 | | Etotal =-10307.826 grad(E)=30.781 E(BOND)=1902.905 E(ANGL)=1594.500 | | E(DIHE)=2318.979 E(IMPR)=260.510 E(VDW )=573.896 E(ELEC)=-17011.985 | | E(HARM)=0.000 E(CDIH)=12.156 E(NCS )=0.000 E(NOE )=41.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4525.388 E(kin)=5724.063 temperature=400.902 | | Etotal =-10249.450 grad(E)=30.975 E(BOND)=1881.895 E(ANGL)=1605.654 | | E(DIHE)=2307.776 E(IMPR)=275.972 E(VDW )=587.984 E(ELEC)=-16958.080 | | E(HARM)=0.000 E(CDIH)=9.060 E(NCS )=0.000 E(NOE )=40.289 | | 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)=27.052 E(kin)=47.449 temperature=3.323 | | Etotal =49.082 grad(E)=0.294 E(BOND)=42.531 E(ANGL)=25.516 | | E(DIHE)=11.883 E(IMPR)=12.606 E(VDW )=13.113 E(ELEC)=42.655 | | E(HARM)=0.000 E(CDIH)=2.190 E(NCS )=0.000 E(NOE )=7.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4404.361 E(kin)=5748.523 temperature=402.615 | | Etotal =-10152.884 grad(E)=31.099 E(BOND)=1894.608 E(ANGL)=1639.800 | | E(DIHE)=2303.042 E(IMPR)=287.354 E(VDW )=571.081 E(ELEC)=-16897.293 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=39.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=166.815 E(kin)=56.700 temperature=3.971 | | Etotal =140.188 grad(E)=0.328 E(BOND)=47.010 E(ANGL)=58.119 | | E(DIHE)=10.771 E(IMPR)=22.395 E(VDW )=30.814 E(ELEC)=80.495 | | E(HARM)=0.000 E(CDIH)=2.577 E(NCS )=0.000 E(NOE )=7.173 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4576.344 E(kin)=5710.488 temperature=399.951 | | Etotal =-10286.832 grad(E)=30.849 E(BOND)=1908.005 E(ANGL)=1662.252 | | E(DIHE)=2281.287 E(IMPR)=275.590 E(VDW )=591.734 E(ELEC)=-17043.307 | | E(HARM)=0.000 E(CDIH)=10.442 E(NCS )=0.000 E(NOE )=27.166 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4567.646 E(kin)=5711.726 temperature=400.038 | | Etotal =-10279.372 grad(E)=30.933 E(BOND)=1878.765 E(ANGL)=1632.640 | | E(DIHE)=2296.282 E(IMPR)=265.760 E(VDW )=588.151 E(ELEC)=-16988.030 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=37.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.945 E(kin)=34.425 temperature=2.411 | | Etotal =41.937 grad(E)=0.165 E(BOND)=38.751 E(ANGL)=27.083 | | E(DIHE)=12.055 E(IMPR)=13.282 E(VDW )=18.678 E(ELEC)=48.275 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=8.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4458.790 E(kin)=5736.257 temperature=401.756 | | Etotal =-10195.047 grad(E)=31.043 E(BOND)=1889.327 E(ANGL)=1637.413 | | E(DIHE)=2300.789 E(IMPR)=280.156 E(VDW )=576.771 E(ELEC)=-16927.539 | | E(HARM)=0.000 E(CDIH)=9.622 E(NCS )=0.000 E(NOE )=38.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.339 E(kin)=53.284 temperature=3.732 | | Etotal =131.314 grad(E)=0.294 E(BOND)=45.051 E(ANGL)=50.078 | | E(DIHE)=11.659 E(IMPR)=22.289 E(VDW )=28.532 E(ELEC)=83.223 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=7.623 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4500.171 E(kin)=5708.425 temperature=399.807 | | Etotal =-10208.597 grad(E)=31.340 E(BOND)=1887.716 E(ANGL)=1694.197 | | E(DIHE)=2287.126 E(IMPR)=312.013 E(VDW )=644.909 E(ELEC)=-17080.946 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=36.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4552.457 E(kin)=5702.751 temperature=399.409 | | Etotal =-10255.208 grad(E)=31.007 E(BOND)=1884.825 E(ANGL)=1641.223 | | E(DIHE)=2293.298 E(IMPR)=281.611 E(VDW )=634.563 E(ELEC)=-17038.204 | | E(HARM)=0.000 E(CDIH)=9.470 E(NCS )=0.000 E(NOE )=38.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.771 E(kin)=37.815 temperature=2.648 | | Etotal =52.192 grad(E)=0.186 E(BOND)=39.404 E(ANGL)=25.662 | | E(DIHE)=16.199 E(IMPR)=25.832 E(VDW )=23.841 E(ELEC)=38.519 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=3.969 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4482.207 E(kin)=5727.881 temperature=401.169 | | Etotal =-10210.087 grad(E)=31.034 E(BOND)=1888.201 E(ANGL)=1638.366 | | E(DIHE)=2298.916 E(IMPR)=280.520 E(VDW )=591.219 E(ELEC)=-16955.205 | | E(HARM)=0.000 E(CDIH)=9.584 E(NCS )=0.000 E(NOE )=38.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=143.352 E(kin)=51.936 temperature=3.638 | | Etotal =119.550 grad(E)=0.272 E(BOND)=43.751 E(ANGL)=45.257 | | E(DIHE)=13.345 E(IMPR)=23.234 E(VDW )=37.133 E(ELEC)=88.667 | | E(HARM)=0.000 E(CDIH)=3.045 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.03868 0.01952 0.05531 ang. mom. [amu A/ps] : 186500.30940-185471.85456 82777.21600 kin. ener. [Kcal/mol] : 1.41289 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-4645.817 E(kin)=5420.427 temperature=379.636 | | Etotal =-10066.244 grad(E)=31.213 E(BOND)=1857.611 E(ANGL)=1741.850 | | E(DIHE)=2287.126 E(IMPR)=436.818 E(VDW )=644.909 E(ELEC)=-17080.946 | | E(HARM)=0.000 E(CDIH)=9.935 E(NCS )=0.000 E(NOE )=36.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5149.509 E(kin)=5363.406 temperature=375.642 | | Etotal =-10512.915 grad(E)=30.217 E(BOND)=1777.736 E(ANGL)=1565.112 | | E(DIHE)=2283.950 E(IMPR)=276.785 E(VDW )=524.585 E(ELEC)=-16987.481 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=37.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4990.356 E(kin)=5414.455 temperature=379.217 | | Etotal =-10404.811 grad(E)=30.311 E(BOND)=1826.199 E(ANGL)=1580.103 | | E(DIHE)=2287.483 E(IMPR)=316.493 E(VDW )=565.404 E(ELEC)=-17023.483 | | E(HARM)=0.000 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=34.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.194 E(kin)=53.202 temperature=3.726 | | Etotal =118.488 grad(E)=0.285 E(BOND)=37.728 E(ANGL)=45.847 | | E(DIHE)=9.948 E(IMPR)=31.235 E(VDW )=33.027 E(ELEC)=38.527 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=3.738 | | 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 594578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5358.668 E(kin)=5400.255 temperature=378.223 | | Etotal =-10758.923 grad(E)=29.807 E(BOND)=1760.210 E(ANGL)=1498.133 | | E(DIHE)=2284.355 E(IMPR)=269.313 E(VDW )=531.924 E(ELEC)=-17154.216 | | E(HARM)=0.000 E(CDIH)=8.196 E(NCS )=0.000 E(NOE )=43.162 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5220.999 E(kin)=5380.561 temperature=376.844 | | Etotal =-10601.560 grad(E)=30.071 E(BOND)=1806.623 E(ANGL)=1517.845 | | E(DIHE)=2286.065 E(IMPR)=281.830 E(VDW )=522.006 E(ELEC)=-17063.505 | | E(HARM)=0.000 E(CDIH)=7.797 E(NCS )=0.000 E(NOE )=39.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.480 E(kin)=28.830 temperature=2.019 | | Etotal =87.026 grad(E)=0.172 E(BOND)=35.236 E(ANGL)=33.102 | | E(DIHE)=9.495 E(IMPR)=11.615 E(VDW )=16.377 E(ELEC)=71.142 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=5.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5105.677 E(kin)=5397.508 temperature=378.031 | | Etotal =-10503.185 grad(E)=30.191 E(BOND)=1816.411 E(ANGL)=1548.974 | | E(DIHE)=2286.774 E(IMPR)=299.162 E(VDW )=543.705 E(ELEC)=-17043.494 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=37.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.962 E(kin)=46.022 temperature=3.223 | | Etotal =143.122 grad(E)=0.264 E(BOND)=37.793 E(ANGL)=50.674 | | E(DIHE)=9.750 E(IMPR)=29.251 E(VDW )=33.917 E(ELEC)=60.607 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=5.102 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5453.147 E(kin)=5379.199 temperature=376.748 | | Etotal =-10832.346 grad(E)=29.473 E(BOND)=1770.595 E(ANGL)=1453.066 | | E(DIHE)=2306.592 E(IMPR)=256.014 E(VDW )=671.842 E(ELEC)=-17333.496 | | E(HARM)=0.000 E(CDIH)=3.275 E(NCS )=0.000 E(NOE )=39.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5431.338 E(kin)=5364.231 temperature=375.700 | | Etotal =-10795.569 grad(E)=29.812 E(BOND)=1793.792 E(ANGL)=1495.125 | | E(DIHE)=2298.164 E(IMPR)=259.849 E(VDW )=604.599 E(ELEC)=-17292.896 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=38.364 | | 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)=34.455 E(kin)=30.742 temperature=2.153 | | Etotal =38.797 grad(E)=0.161 E(BOND)=31.606 E(ANGL)=22.705 | | E(DIHE)=7.718 E(IMPR)=12.967 E(VDW )=39.897 E(ELEC)=47.596 | | E(HARM)=0.000 E(CDIH)=2.701 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 150 steps ----------------------------- | E(kin)+E(total)=-5214.231 E(kin)=5386.416 temperature=377.254 | | Etotal =-10600.646 grad(E)=30.065 E(BOND)=1808.872 E(ANGL)=1531.024 | | E(DIHE)=2290.571 E(IMPR)=286.057 E(VDW )=564.003 E(ELEC)=-17126.628 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=37.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.195 E(kin)=44.420 temperature=3.111 | | Etotal =182.086 grad(E)=0.295 E(BOND)=37.401 E(ANGL)=50.280 | | E(DIHE)=10.586 E(IMPR)=31.144 E(VDW )=46.060 E(ELEC)=130.485 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=4.850 | | 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 598644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600130 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5431.098 E(kin)=5368.666 temperature=376.011 | | Etotal =-10799.765 grad(E)=29.524 E(BOND)=1752.790 E(ANGL)=1521.607 | | E(DIHE)=2299.528 E(IMPR)=260.156 E(VDW )=594.583 E(ELEC)=-17290.410 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=46.667 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5438.581 E(kin)=5351.278 temperature=374.793 | | Etotal =-10789.859 grad(E)=29.801 E(BOND)=1793.504 E(ANGL)=1490.467 | | E(DIHE)=2283.292 E(IMPR)=264.936 E(VDW )=655.176 E(ELEC)=-17320.702 | | E(HARM)=0.000 E(CDIH)=8.014 E(NCS )=0.000 E(NOE )=35.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.730 E(kin)=28.262 temperature=1.979 | | Etotal =28.474 grad(E)=0.206 E(BOND)=32.319 E(ANGL)=22.446 | | E(DIHE)=11.581 E(IMPR)=7.494 E(VDW )=36.892 E(ELEC)=38.434 | | E(HARM)=0.000 E(CDIH)=2.568 E(NCS )=0.000 E(NOE )=6.543 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5270.318 E(kin)=5377.631 temperature=376.638 | | Etotal =-10647.950 grad(E)=29.999 E(BOND)=1805.030 E(ANGL)=1520.885 | | E(DIHE)=2288.751 E(IMPR)=280.777 E(VDW )=586.796 E(ELEC)=-17175.146 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=37.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=202.583 E(kin)=43.715 temperature=3.062 | | Etotal =178.275 grad(E)=0.298 E(BOND)=36.804 E(ANGL)=48.275 | | E(DIHE)=11.292 E(IMPR)=28.725 E(VDW )=59.076 E(ELEC)=142.131 | | E(HARM)=0.000 E(CDIH)=2.629 E(NCS )=0.000 E(NOE )=5.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.03520 0.01259 -0.04121 ang. mom. [amu A/ps] : -93079.15818 108528.63912 173274.19347 kin. ener. [Kcal/mol] : 0.88600 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-5676.064 E(kin)=5002.588 temperature=350.371 | | Etotal =-10678.652 grad(E)=29.458 E(BOND)=1726.300 E(ANGL)=1565.148 | | E(DIHE)=2299.528 E(IMPR)=364.219 E(VDW )=594.583 E(ELEC)=-17290.410 | | E(HARM)=0.000 E(CDIH)=15.314 E(NCS )=0.000 E(NOE )=46.667 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5983.710 E(kin)=5033.492 temperature=352.536 | | Etotal =-11017.202 grad(E)=28.804 E(BOND)=1697.444 E(ANGL)=1443.070 | | E(DIHE)=2295.608 E(IMPR)=255.204 E(VDW )=690.278 E(ELEC)=-17448.175 | | E(HARM)=0.000 E(CDIH)=7.890 E(NCS )=0.000 E(NOE )=41.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5908.488 E(kin)=5035.305 temperature=352.663 | | Etotal =-10943.794 grad(E)=28.911 E(BOND)=1717.857 E(ANGL)=1477.250 | | E(DIHE)=2288.919 E(IMPR)=283.147 E(VDW )=638.676 E(ELEC)=-17394.838 | | E(HARM)=0.000 E(CDIH)=8.517 E(NCS )=0.000 E(NOE )=36.678 | | 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)=109.758 E(kin)=48.277 temperature=3.381 | | Etotal =88.113 grad(E)=0.215 E(BOND)=31.854 E(ANGL)=24.614 | | E(DIHE)=8.930 E(IMPR)=24.231 E(VDW )=31.878 E(ELEC)=47.081 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=5.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603633 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6235.021 E(kin)=5048.834 temperature=353.610 | | Etotal =-11283.855 grad(E)=28.064 E(BOND)=1638.927 E(ANGL)=1395.365 | | E(DIHE)=2267.841 E(IMPR)=259.670 E(VDW )=615.081 E(ELEC)=-17508.649 | | E(HARM)=0.000 E(CDIH)=6.085 E(NCS )=0.000 E(NOE )=41.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6131.497 E(kin)=5028.077 temperature=352.156 | | Etotal =-11159.574 grad(E)=28.573 E(BOND)=1677.116 E(ANGL)=1419.948 | | E(DIHE)=2296.468 E(IMPR)=265.208 E(VDW )=603.796 E(ELEC)=-17467.980 | | E(HARM)=0.000 E(CDIH)=7.413 E(NCS )=0.000 E(NOE )=38.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.560 E(kin)=32.943 temperature=2.307 | | Etotal =70.633 grad(E)=0.226 E(BOND)=28.328 E(ANGL)=19.853 | | E(DIHE)=12.154 E(IMPR)=10.024 E(VDW )=37.303 E(ELEC)=39.593 | | E(HARM)=0.000 E(CDIH)=2.247 E(NCS )=0.000 E(NOE )=4.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6019.992 E(kin)=5031.691 temperature=352.409 | | Etotal =-11051.684 grad(E)=28.742 E(BOND)=1697.487 E(ANGL)=1448.599 | | E(DIHE)=2292.693 E(IMPR)=274.178 E(VDW )=621.236 E(ELEC)=-17431.409 | | E(HARM)=0.000 E(CDIH)=7.965 E(NCS )=0.000 E(NOE )=37.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.472 E(kin)=41.485 temperature=2.906 | | Etotal =134.226 grad(E)=0.278 E(BOND)=36.380 E(ANGL)=36.344 | | E(DIHE)=11.312 E(IMPR)=20.598 E(VDW )=38.833 E(ELEC)=56.829 | | E(HARM)=0.000 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=4.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6264.795 E(kin)=5083.961 temperature=356.070 | | Etotal =-11348.756 grad(E)=28.209 E(BOND)=1651.310 E(ANGL)=1467.383 | | E(DIHE)=2281.472 E(IMPR)=264.869 E(VDW )=672.608 E(ELEC)=-17725.294 | | E(HARM)=0.000 E(CDIH)=9.240 E(NCS )=0.000 E(NOE )=29.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6238.036 E(kin)=5002.533 temperature=350.367 | | Etotal =-11240.570 grad(E)=28.460 E(BOND)=1670.863 E(ANGL)=1410.556 | | E(DIHE)=2280.429 E(IMPR)=253.458 E(VDW )=676.272 E(ELEC)=-17579.745 | | E(HARM)=0.000 E(CDIH)=7.684 E(NCS )=0.000 E(NOE )=39.914 | | 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)=13.823 E(kin)=38.802 temperature=2.718 | | Etotal =40.954 grad(E)=0.230 E(BOND)=35.052 E(ANGL)=19.760 | | E(DIHE)=8.589 E(IMPR)=9.260 E(VDW )=53.216 E(ELEC)=64.286 | | E(HARM)=0.000 E(CDIH)=2.845 E(NCS )=0.000 E(NOE )=7.679 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6092.674 E(kin)=5021.972 temperature=351.729 | | Etotal =-11114.646 grad(E)=28.648 E(BOND)=1688.612 E(ANGL)=1435.918 | | E(DIHE)=2288.605 E(IMPR)=267.271 E(VDW )=639.581 E(ELEC)=-17480.854 | | E(HARM)=0.000 E(CDIH)=7.871 E(NCS )=0.000 E(NOE )=38.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.280 E(kin)=42.874 temperature=3.003 | | Etotal =143.174 grad(E)=0.295 E(BOND)=38.071 E(ANGL)=36.501 | | E(DIHE)=11.972 E(IMPR)=20.170 E(VDW )=51.210 E(ELEC)=91.762 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=6.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 606184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6364.475 E(kin)=5008.865 temperature=350.811 | | Etotal =-11373.340 grad(E)=28.218 E(BOND)=1666.527 E(ANGL)=1397.725 | | E(DIHE)=2303.341 E(IMPR)=265.988 E(VDW )=711.953 E(ELEC)=-17758.142 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=31.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6345.330 E(kin)=5007.543 temperature=350.718 | | Etotal =-11352.873 grad(E)=28.345 E(BOND)=1672.699 E(ANGL)=1438.271 | | E(DIHE)=2294.770 E(IMPR)=266.623 E(VDW )=730.826 E(ELEC)=-17795.504 | | E(HARM)=0.000 E(CDIH)=7.665 E(NCS )=0.000 E(NOE )=31.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.162 E(kin)=30.869 temperature=2.162 | | Etotal =33.535 grad(E)=0.170 E(BOND)=31.446 E(ANGL)=26.653 | | E(DIHE)=10.077 E(IMPR)=9.638 E(VDW )=32.026 E(ELEC)=40.021 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=3.977 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6155.838 E(kin)=5018.365 temperature=351.476 | | Etotal =-11174.202 grad(E)=28.572 E(BOND)=1684.634 E(ANGL)=1436.506 | | E(DIHE)=2290.146 E(IMPR)=267.109 E(VDW )=662.392 E(ELEC)=-17559.517 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=36.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.312 E(kin)=40.692 temperature=2.850 | | Etotal =162.161 grad(E)=0.299 E(BOND)=37.172 E(ANGL)=34.321 | | E(DIHE)=11.833 E(IMPR)=18.123 E(VDW )=61.517 E(ELEC)=158.994 | | E(HARM)=0.000 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=6.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.00379 -0.03749 -0.00017 ang. mom. [amu A/ps] : 2944.82874-158127.00288 -16987.00455 kin. ener. [Kcal/mol] : 0.40637 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-6619.786 E(kin)=4629.943 temperature=324.272 | | Etotal =-11249.729 grad(E)=28.226 E(BOND)=1638.504 E(ANGL)=1442.963 | | E(DIHE)=2303.341 E(IMPR)=372.383 E(VDW )=711.953 E(ELEC)=-17758.142 | | E(HARM)=0.000 E(CDIH)=7.513 E(NCS )=0.000 E(NOE )=31.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6955.216 E(kin)=4722.900 temperature=330.782 | | Etotal =-11678.116 grad(E)=27.395 E(BOND)=1623.236 E(ANGL)=1295.488 | | E(DIHE)=2285.864 E(IMPR)=259.177 E(VDW )=775.257 E(ELEC)=-17969.177 | | E(HARM)=0.000 E(CDIH)=12.006 E(NCS )=0.000 E(NOE )=40.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6816.162 E(kin)=4683.424 temperature=328.018 | | Etotal =-11499.586 grad(E)=27.903 E(BOND)=1636.697 E(ANGL)=1360.750 | | E(DIHE)=2296.776 E(IMPR)=277.651 E(VDW )=737.475 E(ELEC)=-17850.060 | | E(HARM)=0.000 E(CDIH)=7.742 E(NCS )=0.000 E(NOE )=33.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.623 E(kin)=40.948 temperature=2.868 | | Etotal =100.247 grad(E)=0.337 E(BOND)=29.012 E(ANGL)=29.237 | | E(DIHE)=11.405 E(IMPR)=21.018 E(VDW )=38.989 E(ELEC)=69.771 | | E(HARM)=0.000 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7124.624 E(kin)=4687.829 temperature=328.326 | | Etotal =-11812.453 grad(E)=27.034 E(BOND)=1598.467 E(ANGL)=1229.897 | | E(DIHE)=2282.103 E(IMPR)=280.835 E(VDW )=781.348 E(ELEC)=-18035.234 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=42.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7095.969 E(kin)=4659.608 temperature=326.350 | | Etotal =-11755.577 grad(E)=27.515 E(BOND)=1610.988 E(ANGL)=1304.638 | | E(DIHE)=2276.141 E(IMPR)=259.878 E(VDW )=772.054 E(ELEC)=-18024.152 | | E(HARM)=0.000 E(CDIH)=7.498 E(NCS )=0.000 E(NOE )=37.378 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.656 E(kin)=36.328 temperature=2.544 | | Etotal =37.975 grad(E)=0.243 E(BOND)=24.222 E(ANGL)=27.498 | | E(DIHE)=6.442 E(IMPR)=8.548 E(VDW )=16.180 E(ELEC)=20.422 | | E(HARM)=0.000 E(CDIH)=2.703 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6956.066 E(kin)=4671.516 temperature=327.184 | | Etotal =-11627.582 grad(E)=27.709 E(BOND)=1623.842 E(ANGL)=1332.694 | | E(DIHE)=2286.459 E(IMPR)=268.764 E(VDW )=754.764 E(ELEC)=-17937.106 | | E(HARM)=0.000 E(CDIH)=7.620 E(NCS )=0.000 E(NOE )=35.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.280 E(kin)=40.498 temperature=2.836 | | Etotal =148.757 grad(E)=0.352 E(BOND)=29.655 E(ANGL)=39.907 | | E(DIHE)=13.865 E(IMPR)=18.341 E(VDW )=34.495 E(ELEC)=101.091 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=4.115 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611240 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7145.956 E(kin)=4671.791 temperature=327.203 | | Etotal =-11817.747 grad(E)=27.297 E(BOND)=1631.794 E(ANGL)=1254.729 | | E(DIHE)=2296.467 E(IMPR)=260.246 E(VDW )=830.658 E(ELEC)=-18131.750 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=31.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7135.669 E(kin)=4643.591 temperature=325.228 | | Etotal =-11779.260 grad(E)=27.475 E(BOND)=1606.603 E(ANGL)=1307.301 | | E(DIHE)=2293.264 E(IMPR)=255.035 E(VDW )=851.403 E(ELEC)=-18137.712 | | E(HARM)=0.000 E(CDIH)=8.313 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.182 E(kin)=33.661 temperature=2.358 | | Etotal =37.644 grad(E)=0.332 E(BOND)=29.132 E(ANGL)=30.074 | | E(DIHE)=6.180 E(IMPR)=13.346 E(VDW )=27.246 E(ELEC)=42.491 | | E(HARM)=0.000 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=2.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7015.934 E(kin)=4662.208 temperature=326.532 | | Etotal =-11678.141 grad(E)=27.631 E(BOND)=1618.096 E(ANGL)=1324.230 | | E(DIHE)=2288.727 E(IMPR)=264.188 E(VDW )=786.977 E(ELEC)=-18003.975 | | E(HARM)=0.000 E(CDIH)=7.851 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 150 steps ----------------------- | E(kin)+E(total)=157.554 E(kin)=40.551 temperature=2.840 | | Etotal =142.609 grad(E)=0.363 E(BOND)=30.581 E(ANGL)=38.814 | | E(DIHE)=12.296 E(IMPR)=18.042 E(VDW )=55.821 E(ELEC)=127.897 | | E(HARM)=0.000 E(CDIH)=2.583 E(NCS )=0.000 E(NOE )=3.665 | | 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 611554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7167.943 E(kin)=4610.612 temperature=322.918 | | Etotal =-11778.555 grad(E)=27.747 E(BOND)=1634.825 E(ANGL)=1336.456 | | E(DIHE)=2281.517 E(IMPR)=252.014 E(VDW )=842.882 E(ELEC)=-18168.649 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=39.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7155.125 E(kin)=4642.248 temperature=325.134 | | Etotal =-11797.373 grad(E)=27.446 E(BOND)=1607.140 E(ANGL)=1320.449 | | E(DIHE)=2295.550 E(IMPR)=264.950 E(VDW )=804.360 E(ELEC)=-18140.102 | | E(HARM)=0.000 E(CDIH)=7.096 E(NCS )=0.000 E(NOE )=43.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.056 E(kin)=28.094 temperature=1.968 | | Etotal =31.170 grad(E)=0.288 E(BOND)=20.549 E(ANGL)=28.157 | | E(DIHE)=8.862 E(IMPR)=9.084 E(VDW )=21.738 E(ELEC)=24.485 | | E(HARM)=0.000 E(CDIH)=1.978 E(NCS )=0.000 E(NOE )=4.331 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7050.731 E(kin)=4657.218 temperature=326.182 | | Etotal =-11707.949 grad(E)=27.585 E(BOND)=1615.357 E(ANGL)=1323.285 | | E(DIHE)=2290.433 E(IMPR)=264.378 E(VDW )=791.323 E(ELEC)=-18038.006 | | E(HARM)=0.000 E(CDIH)=7.662 E(NCS )=0.000 E(NOE )=37.619 | | 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 200 steps ----------------------- | E(kin)+E(total)=149.308 E(kin)=38.798 temperature=2.717 | | Etotal =134.764 grad(E)=0.355 E(BOND)=28.801 E(ANGL)=36.480 | | E(DIHE)=11.906 E(IMPR)=16.275 E(VDW )=50.118 E(ELEC)=126.066 | | E(HARM)=0.000 E(CDIH)=2.467 E(NCS )=0.000 E(NOE )=5.009 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.04571 0.02692 -0.00533 ang. mom. [amu A/ps] : -56535.93258 82543.30924 -30171.90059 kin. ener. [Kcal/mol] : 0.81363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-7364.662 E(kin)=4299.103 temperature=301.101 | | Etotal =-11663.765 grad(E)=27.816 E(BOND)=1608.688 E(ANGL)=1379.445 | | E(DIHE)=2281.517 E(IMPR)=349.952 E(VDW )=842.882 E(ELEC)=-18168.649 | | E(HARM)=0.000 E(CDIH)=2.752 E(NCS )=0.000 E(NOE )=39.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7816.271 E(kin)=4315.981 temperature=302.283 | | Etotal =-12132.252 grad(E)=26.687 E(BOND)=1535.318 E(ANGL)=1245.285 | | E(DIHE)=2309.287 E(IMPR)=264.902 E(VDW )=807.514 E(ELEC)=-18331.526 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=32.480 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-7651.798 E(kin)=4338.629 temperature=303.869 | | Etotal =-11990.427 grad(E)=26.959 E(BOND)=1555.087 E(ANGL)=1302.325 | | E(DIHE)=2296.045 E(IMPR)=264.277 E(VDW )=780.901 E(ELEC)=-18235.867 | | E(HARM)=0.000 E(CDIH)=7.083 E(NCS )=0.000 E(NOE )=39.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.168 E(kin)=37.741 temperature=2.643 | | Etotal =116.353 grad(E)=0.257 E(BOND)=33.659 E(ANGL)=33.553 | | E(DIHE)=10.076 E(IMPR)=23.765 E(VDW )=25.597 E(ELEC)=51.756 | | E(HARM)=0.000 E(CDIH)=2.102 E(NCS )=0.000 E(NOE )=5.169 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613252 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7919.595 E(kin)=4326.314 temperature=303.006 | | Etotal =-12245.909 grad(E)=26.198 E(BOND)=1533.945 E(ANGL)=1222.461 | | E(DIHE)=2265.173 E(IMPR)=233.757 E(VDW )=751.595 E(ELEC)=-18303.310 | | E(HARM)=0.000 E(CDIH)=6.015 E(NCS )=0.000 E(NOE )=44.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7871.149 E(kin)=4295.698 temperature=300.862 | | Etotal =-12166.847 grad(E)=26.650 E(BOND)=1524.361 E(ANGL)=1257.548 | | E(DIHE)=2284.559 E(IMPR)=243.496 E(VDW )=841.405 E(ELEC)=-18364.872 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=39.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.314 E(kin)=29.224 temperature=2.047 | | Etotal =44.130 grad(E)=0.297 E(BOND)=36.458 E(ANGL)=18.215 | | E(DIHE)=13.372 E(IMPR)=11.832 E(VDW )=47.700 E(ELEC)=58.313 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=4.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7761.474 E(kin)=4317.163 temperature=302.365 | | Etotal =-12078.637 grad(E)=26.804 E(BOND)=1539.724 E(ANGL)=1279.937 | | E(DIHE)=2290.302 E(IMPR)=253.887 E(VDW )=811.153 E(ELEC)=-18300.369 | | E(HARM)=0.000 E(CDIH)=7.078 E(NCS )=0.000 E(NOE )=39.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.223 E(kin)=40.000 temperature=2.802 | | Etotal =124.594 grad(E)=0.318 E(BOND)=38.303 E(ANGL)=35.072 | | E(DIHE)=13.159 E(IMPR)=21.456 E(VDW )=48.790 E(ELEC)=84.854 | | E(HARM)=0.000 E(CDIH)=2.243 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 | ------------------------------------------------------------------------------- NBONDS: found 613479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7992.062 E(kin)=4304.791 temperature=301.499 | | Etotal =-12296.853 grad(E)=26.380 E(BOND)=1550.753 E(ANGL)=1200.363 | | E(DIHE)=2276.218 E(IMPR)=248.962 E(VDW )=809.071 E(ELEC)=-18429.987 | | E(HARM)=0.000 E(CDIH)=12.493 E(NCS )=0.000 E(NOE )=35.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7943.386 E(kin)=4292.205 temperature=300.617 | | Etotal =-12235.591 grad(E)=26.544 E(BOND)=1514.751 E(ANGL)=1241.734 | | E(DIHE)=2277.023 E(IMPR)=241.930 E(VDW )=790.210 E(ELEC)=-18347.743 | | E(HARM)=0.000 E(CDIH)=7.960 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.435 E(kin)=22.162 temperature=1.552 | | Etotal =32.611 grad(E)=0.165 E(BOND)=33.454 E(ANGL)=21.769 | | E(DIHE)=6.345 E(IMPR)=11.237 E(VDW )=32.979 E(ELEC)=49.457 | | E(HARM)=0.000 E(CDIH)=2.335 E(NCS )=0.000 E(NOE )=4.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7822.111 E(kin)=4308.844 temperature=301.783 | | Etotal =-12130.955 grad(E)=26.718 E(BOND)=1531.400 E(ANGL)=1267.202 | | E(DIHE)=2285.876 E(IMPR)=249.901 E(VDW )=804.172 E(ELEC)=-18316.161 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=39.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.459 E(kin)=36.997 temperature=2.591 | | Etotal =127.193 grad(E)=0.302 E(BOND)=38.597 E(ANGL)=36.088 | | E(DIHE)=12.963 E(IMPR)=19.513 E(VDW )=45.243 E(ELEC)=78.193 | | E(HARM)=0.000 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=4.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616492 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8021.628 E(kin)=4256.897 temperature=298.144 | | Etotal =-12278.525 grad(E)=26.544 E(BOND)=1540.735 E(ANGL)=1248.567 | | E(DIHE)=2292.733 E(IMPR)=234.104 E(VDW )=892.996 E(ELEC)=-18524.766 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=32.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8011.836 E(kin)=4286.224 temperature=300.198 | | Etotal =-12298.060 grad(E)=26.488 E(BOND)=1512.863 E(ANGL)=1236.626 | | E(DIHE)=2282.878 E(IMPR)=239.879 E(VDW )=870.722 E(ELEC)=-18486.505 | | E(HARM)=0.000 E(CDIH)=6.284 E(NCS )=0.000 E(NOE )=39.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.856 E(kin)=25.823 temperature=1.809 | | Etotal =26.189 grad(E)=0.125 E(BOND)=24.808 E(ANGL)=18.246 | | E(DIHE)=4.312 E(IMPR)=10.891 E(VDW )=21.402 E(ELEC)=27.901 | | E(HARM)=0.000 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=2.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7869.542 E(kin)=4303.189 temperature=301.387 | | Etotal =-12172.731 grad(E)=26.660 E(BOND)=1526.766 E(ANGL)=1259.558 | | E(DIHE)=2285.126 E(IMPR)=247.396 E(VDW )=820.809 E(ELEC)=-18358.747 | | E(HARM)=0.000 E(CDIH)=7.100 E(NCS )=0.000 E(NOE )=39.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.462 E(kin)=35.906 temperature=2.515 | | Etotal =132.441 grad(E)=0.287 E(BOND)=36.545 E(ANGL)=35.146 | | E(DIHE)=11.505 E(IMPR)=18.277 E(VDW )=49.801 E(ELEC)=101.099 | | E(HARM)=0.000 E(CDIH)=2.347 E(NCS )=0.000 E(NOE )=4.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.00727 0.03356 0.04727 ang. mom. [amu A/ps] : 110866.66913 -13028.85986 98967.91931 kin. ener. [Kcal/mol] : 0.97701 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-8305.050 E(kin)=3887.030 temperature=272.240 | | Etotal =-12192.080 grad(E)=26.694 E(BOND)=1517.520 E(ANGL)=1290.888 | | E(DIHE)=2292.733 E(IMPR)=301.443 E(VDW )=892.996 E(ELEC)=-18524.766 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=32.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8663.932 E(kin)=3924.854 temperature=274.889 | | Etotal =-12588.785 grad(E)=25.949 E(BOND)=1527.554 E(ANGL)=1181.072 | | E(DIHE)=2270.537 E(IMPR)=233.166 E(VDW )=876.886 E(ELEC)=-18716.707 | | E(HARM)=0.000 E(CDIH)=6.204 E(NCS )=0.000 E(NOE )=32.504 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8538.495 E(kin)=3970.751 temperature=278.103 | | Etotal =-12509.246 grad(E)=26.296 E(BOND)=1478.760 E(ANGL)=1214.760 | | E(DIHE)=2278.451 E(IMPR)=234.051 E(VDW )=822.683 E(ELEC)=-18583.411 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=38.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.519 E(kin)=43.209 temperature=3.026 | | Etotal =106.103 grad(E)=0.285 E(BOND)=36.750 E(ANGL)=24.195 | | E(DIHE)=5.122 E(IMPR)=19.731 E(VDW )=35.920 E(ELEC)=63.290 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=5.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8761.938 E(kin)=3873.196 temperature=271.271 | | Etotal =-12635.134 grad(E)=26.229 E(BOND)=1475.766 E(ANGL)=1208.651 | | E(DIHE)=2271.631 E(IMPR)=220.307 E(VDW )=899.628 E(ELEC)=-18759.006 | | E(HARM)=0.000 E(CDIH)=5.886 E(NCS )=0.000 E(NOE )=42.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8728.620 E(kin)=3937.869 temperature=275.800 | | Etotal =-12666.490 grad(E)=25.986 E(BOND)=1445.309 E(ANGL)=1169.474 | | E(DIHE)=2272.949 E(IMPR)=230.334 E(VDW )=862.106 E(ELEC)=-18693.521 | | E(HARM)=0.000 E(CDIH)=7.257 E(NCS )=0.000 E(NOE )=39.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.383 E(kin)=30.152 temperature=2.112 | | Etotal =33.309 grad(E)=0.191 E(BOND)=39.809 E(ANGL)=21.960 | | E(DIHE)=5.309 E(IMPR)=8.579 E(VDW )=23.033 E(ELEC)=45.613 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=4.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8633.558 E(kin)=3954.310 temperature=276.952 | | Etotal =-12587.868 grad(E)=26.141 E(BOND)=1462.035 E(ANGL)=1192.117 | | E(DIHE)=2275.700 E(IMPR)=232.192 E(VDW )=842.395 E(ELEC)=-18638.466 | | E(HARM)=0.000 E(CDIH)=7.163 E(NCS )=0.000 E(NOE )=38.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.818 E(kin)=40.723 temperature=2.852 | | Etotal =111.198 grad(E)=0.288 E(BOND)=41.802 E(ANGL)=32.350 | | E(DIHE)=5.897 E(IMPR)=15.327 E(VDW )=36.041 E(ELEC)=77.937 | | E(HARM)=0.000 E(CDIH)=1.863 E(NCS )=0.000 E(NOE )=4.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617435 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8789.445 E(kin)=3902.609 temperature=273.331 | | Etotal =-12692.055 grad(E)=25.990 E(BOND)=1443.102 E(ANGL)=1174.869 | | E(DIHE)=2268.900 E(IMPR)=231.844 E(VDW )=973.729 E(ELEC)=-18822.136 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=31.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8785.639 E(kin)=3930.660 temperature=275.296 | | Etotal =-12716.299 grad(E)=25.908 E(BOND)=1448.364 E(ANGL)=1155.724 | | E(DIHE)=2276.543 E(IMPR)=230.299 E(VDW )=939.603 E(ELEC)=-18810.904 | | E(HARM)=0.000 E(CDIH)=6.365 E(NCS )=0.000 E(NOE )=37.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.129 E(kin)=23.136 temperature=1.620 | | Etotal =28.237 grad(E)=0.192 E(BOND)=38.646 E(ANGL)=23.270 | | E(DIHE)=4.312 E(IMPR)=8.591 E(VDW )=37.529 E(ELEC)=60.442 | | E(HARM)=0.000 E(CDIH)=1.448 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8684.251 E(kin)=3946.427 temperature=276.400 | | Etotal =-12630.678 grad(E)=26.063 E(BOND)=1457.478 E(ANGL)=1179.986 | | E(DIHE)=2275.981 E(IMPR)=231.561 E(VDW )=874.798 E(ELEC)=-18695.945 | | E(HARM)=0.000 E(CDIH)=6.897 E(NCS )=0.000 E(NOE )=38.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.894 E(kin)=37.527 temperature=2.628 | | Etotal =110.339 grad(E)=0.282 E(BOND)=41.283 E(ANGL)=34.242 | | E(DIHE)=5.435 E(IMPR)=13.491 E(VDW )=58.612 E(ELEC)=108.972 | | E(HARM)=0.000 E(CDIH)=1.776 E(NCS )=0.000 E(NOE )=4.562 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8855.675 E(kin)=3956.742 temperature=277.122 | | Etotal =-12812.417 grad(E)=25.496 E(BOND)=1450.457 E(ANGL)=1149.758 | | E(DIHE)=2276.209 E(IMPR)=224.948 E(VDW )=990.210 E(ELEC)=-18951.647 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=43.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8804.327 E(kin)=3934.980 temperature=275.598 | | Etotal =-12739.307 grad(E)=25.851 E(BOND)=1450.242 E(ANGL)=1168.643 | | E(DIHE)=2266.900 E(IMPR)=228.106 E(VDW )=961.247 E(ELEC)=-18859.917 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=40.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.057 E(kin)=31.091 temperature=2.178 | | Etotal =42.442 grad(E)=0.226 E(BOND)=35.894 E(ANGL)=29.419 | | E(DIHE)=7.560 E(IMPR)=15.315 E(VDW )=12.865 E(ELEC)=63.280 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8714.270 E(kin)=3943.565 temperature=276.199 | | Etotal =-12657.835 grad(E)=26.010 E(BOND)=1455.669 E(ANGL)=1177.150 | | E(DIHE)=2273.711 E(IMPR)=230.697 E(VDW )=896.410 E(ELEC)=-18736.938 | | E(HARM)=0.000 E(CDIH)=6.308 E(NCS )=0.000 E(NOE )=39.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=124.663 E(kin)=36.366 temperature=2.547 | | Etotal =108.599 grad(E)=0.284 E(BOND)=40.127 E(ANGL)=33.465 | | E(DIHE)=7.205 E(IMPR)=14.049 E(VDW )=63.397 E(ELEC)=122.264 | | E(HARM)=0.000 E(CDIH)=2.019 E(NCS )=0.000 E(NOE )=4.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.02431 0.00377 -0.02510 ang. mom. [amu A/ps] : -18610.24315-101673.76609 28150.91779 kin. ener. [Kcal/mol] : 0.35350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-9174.567 E(kin)=3554.863 temperature=248.975 | | Etotal =-12729.430 grad(E)=25.695 E(BOND)=1427.285 E(ANGL)=1189.628 | | E(DIHE)=2276.209 E(IMPR)=291.238 E(VDW )=990.210 E(ELEC)=-18951.647 | | E(HARM)=0.000 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=43.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619159 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9499.075 E(kin)=3520.644 temperature=246.579 | | Etotal =-13019.719 grad(E)=25.400 E(BOND)=1413.208 E(ANGL)=1096.462 | | E(DIHE)=2281.983 E(IMPR)=214.465 E(VDW )=977.492 E(ELEC)=-19045.880 | | E(HARM)=0.000 E(CDIH)=6.277 E(NCS )=0.000 E(NOE )=36.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9404.496 E(kin)=3608.751 temperature=252.750 | | Etotal =-13013.247 grad(E)=25.200 E(BOND)=1408.153 E(ANGL)=1118.428 | | E(DIHE)=2276.998 E(IMPR)=221.877 E(VDW )=954.649 E(ELEC)=-19039.575 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=42.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.494 E(kin)=43.596 temperature=3.053 | | Etotal =93.246 grad(E)=0.263 E(BOND)=24.268 E(ANGL)=42.490 | | E(DIHE)=6.800 E(IMPR)=12.346 E(VDW )=30.903 E(ELEC)=33.668 | | E(HARM)=0.000 E(CDIH)=1.297 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9637.892 E(kin)=3599.546 temperature=252.105 | | Etotal =-13237.438 grad(E)=24.872 E(BOND)=1331.116 E(ANGL)=1104.131 | | E(DIHE)=2262.067 E(IMPR)=218.735 E(VDW )=959.080 E(ELEC)=-19164.454 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=44.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9580.619 E(kin)=3587.989 temperature=251.295 | | Etotal =-13168.608 grad(E)=24.923 E(BOND)=1394.631 E(ANGL)=1097.778 | | E(DIHE)=2268.708 E(IMPR)=210.749 E(VDW )=957.366 E(ELEC)=-19142.542 | | E(HARM)=0.000 E(CDIH)=7.508 E(NCS )=0.000 E(NOE )=37.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.300 E(kin)=20.578 temperature=1.441 | | Etotal =41.124 grad(E)=0.172 E(BOND)=26.178 E(ANGL)=19.526 | | E(DIHE)=7.100 E(IMPR)=9.731 E(VDW )=21.145 E(ELEC)=27.922 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=6.976 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9492.558 E(kin)=3598.370 temperature=252.023 | | Etotal =-13090.927 grad(E)=25.062 E(BOND)=1401.392 E(ANGL)=1108.103 | | E(DIHE)=2272.853 E(IMPR)=216.313 E(VDW )=956.008 E(ELEC)=-19091.058 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=39.611 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.942 E(kin)=35.634 temperature=2.496 | | Etotal =105.959 grad(E)=0.262 E(BOND)=26.131 E(ANGL)=34.640 | | E(DIHE)=8.094 E(IMPR)=12.431 E(VDW )=26.512 E(ELEC)=60.059 | | E(HARM)=0.000 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9698.706 E(kin)=3573.188 temperature=250.259 | | Etotal =-13271.894 grad(E)=24.652 E(BOND)=1354.819 E(ANGL)=1094.757 | | E(DIHE)=2285.891 E(IMPR)=223.658 E(VDW )=992.129 E(ELEC)=-19284.030 | | E(HARM)=0.000 E(CDIH)=15.831 E(NCS )=0.000 E(NOE )=45.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9675.047 E(kin)=3576.324 temperature=250.479 | | Etotal =-13251.372 grad(E)=24.741 E(BOND)=1380.833 E(ANGL)=1081.431 | | E(DIHE)=2275.377 E(IMPR)=220.864 E(VDW )=948.597 E(ELEC)=-19207.107 | | E(HARM)=0.000 E(CDIH)=7.713 E(NCS )=0.000 E(NOE )=40.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.500 E(kin)=14.818 temperature=1.038 | | Etotal =17.298 grad(E)=0.107 E(BOND)=19.641 E(ANGL)=18.970 | | E(DIHE)=8.229 E(IMPR)=7.112 E(VDW )=20.941 E(ELEC)=30.563 | | E(HARM)=0.000 E(CDIH)=2.744 E(NCS )=0.000 E(NOE )=3.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9553.388 E(kin)=3591.021 temperature=251.508 | | Etotal =-13144.409 grad(E)=24.955 E(BOND)=1394.539 E(ANGL)=1099.213 | | E(DIHE)=2273.695 E(IMPR)=217.830 E(VDW )=953.538 E(ELEC)=-19129.741 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=40.048 | | 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)=133.051 E(kin)=32.058 temperature=2.245 | | Etotal =115.348 grad(E)=0.269 E(BOND)=26.033 E(ANGL)=32.833 | | E(DIHE)=8.226 E(IMPR)=11.157 E(VDW )=25.040 E(ELEC)=75.557 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=5.859 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9766.843 E(kin)=3562.495 temperature=249.510 | | Etotal =-13329.338 grad(E)=24.695 E(BOND)=1379.887 E(ANGL)=1082.760 | | E(DIHE)=2284.264 E(IMPR)=226.759 E(VDW )=1048.897 E(ELEC)=-19391.885 | | E(HARM)=0.000 E(CDIH)=4.731 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9709.995 E(kin)=3577.831 temperature=250.584 | | Etotal =-13287.825 grad(E)=24.708 E(BOND)=1388.449 E(ANGL)=1083.052 | | E(DIHE)=2282.687 E(IMPR)=212.767 E(VDW )=1083.359 E(ELEC)=-19387.136 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=42.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.357 E(kin)=22.919 temperature=1.605 | | Etotal =38.889 grad(E)=0.098 E(BOND)=20.683 E(ANGL)=15.768 | | E(DIHE)=5.916 E(IMPR)=8.106 E(VDW )=31.347 E(ELEC)=45.604 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=4.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9592.539 E(kin)=3587.724 temperature=251.277 | | Etotal =-13180.263 grad(E)=24.893 E(BOND)=1393.016 E(ANGL)=1095.173 | | E(DIHE)=2275.943 E(IMPR)=216.564 E(VDW )=985.993 E(ELEC)=-19194.090 | | E(HARM)=0.000 E(CDIH)=6.597 E(NCS )=0.000 E(NOE )=40.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.397 E(kin)=30.573 temperature=2.141 | | Etotal =119.220 grad(E)=0.261 E(BOND)=24.944 E(ANGL)=30.325 | | E(DIHE)=8.641 E(IMPR)=10.705 E(VDW )=62.257 E(ELEC)=131.240 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=5.540 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.01618 -0.00958 -0.00615 ang. mom. [amu A/ps] : 85506.85528-208534.30759 -1537.92247 kin. ener. [Kcal/mol] : 0.11204 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-10000.244 E(kin)=3249.635 temperature=227.598 | | Etotal =-13249.879 grad(E)=25.025 E(BOND)=1358.382 E(ANGL)=1119.810 | | E(DIHE)=2284.264 E(IMPR)=290.673 E(VDW )=1048.897 E(ELEC)=-19391.885 | | E(HARM)=0.000 E(CDIH)=4.731 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 | ------------------------------------------------------------------------------- NBONDS: found 624121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10454.498 E(kin)=3220.528 temperature=225.559 | | Etotal =-13675.027 grad(E)=23.894 E(BOND)=1301.706 E(ANGL)=995.720 | | E(DIHE)=2282.212 E(IMPR)=196.806 E(VDW )=1030.396 E(ELEC)=-19530.199 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=42.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10267.042 E(kin)=3267.321 temperature=228.837 | | Etotal =-13534.362 grad(E)=24.183 E(BOND)=1328.386 E(ANGL)=1045.555 | | E(DIHE)=2274.624 E(IMPR)=212.770 E(VDW )=1036.648 E(ELEC)=-19479.910 | | E(HARM)=0.000 E(CDIH)=6.793 E(NCS )=0.000 E(NOE )=40.772 | | 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 50 steps ----------------------- | E(kin)+E(total)=130.536 E(kin)=26.360 temperature=1.846 | | Etotal =114.162 grad(E)=0.288 E(BOND)=30.495 E(ANGL)=31.885 | | E(DIHE)=5.585 E(IMPR)=16.118 E(VDW )=13.170 E(ELEC)=59.630 | | E(HARM)=0.000 E(CDIH)=1.685 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 | ------------------------------------------------------------------------------- NBONDS: found 624955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10563.954 E(kin)=3214.676 temperature=225.149 | | Etotal =-13778.630 grad(E)=23.601 E(BOND)=1324.613 E(ANGL)=997.609 | | E(DIHE)=2270.078 E(IMPR)=204.435 E(VDW )=1071.843 E(ELEC)=-19693.380 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=40.846 | | 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)=-10510.534 E(kin)=3225.364 temperature=225.898 | | Etotal =-13735.898 grad(E)=23.719 E(BOND)=1304.389 E(ANGL)=995.154 | | E(DIHE)=2273.383 E(IMPR)=209.127 E(VDW )=1041.038 E(ELEC)=-19606.915 | | E(HARM)=0.000 E(CDIH)=5.497 E(NCS )=0.000 E(NOE )=42.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.575 E(kin)=19.540 temperature=1.369 | | Etotal =45.396 grad(E)=0.160 E(BOND)=21.051 E(ANGL)=20.302 | | E(DIHE)=4.510 E(IMPR)=6.822 E(VDW )=14.888 E(ELEC)=35.867 | | E(HARM)=0.000 E(CDIH)=1.564 E(NCS )=0.000 E(NOE )=3.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10388.788 E(kin)=3246.342 temperature=227.367 | | Etotal =-13635.130 grad(E)=23.951 E(BOND)=1316.387 E(ANGL)=1020.355 | | E(DIHE)=2274.003 E(IMPR)=210.948 E(VDW )=1038.843 E(ELEC)=-19543.413 | | E(HARM)=0.000 E(CDIH)=6.145 E(NCS )=0.000 E(NOE )=41.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=155.719 E(kin)=31.280 temperature=2.191 | | Etotal =133.045 grad(E)=0.329 E(BOND)=28.818 E(ANGL)=36.735 | | E(DIHE)=5.114 E(IMPR)=12.510 E(VDW )=14.225 E(ELEC)=80.335 | | E(HARM)=0.000 E(CDIH)=1.750 E(NCS )=0.000 E(NOE )=3.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10645.475 E(kin)=3206.535 temperature=224.579 | | Etotal =-13852.010 grad(E)=23.546 E(BOND)=1317.399 E(ANGL)=987.052 | | E(DIHE)=2271.213 E(IMPR)=196.941 E(VDW )=1138.723 E(ELEC)=-19804.513 | | E(HARM)=0.000 E(CDIH)=7.017 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10634.896 E(kin)=3222.976 temperature=225.731 | | Etotal =-13857.872 grad(E)=23.472 E(BOND)=1290.729 E(ANGL)=976.812 | | E(DIHE)=2265.958 E(IMPR)=206.634 E(VDW )=1102.228 E(ELEC)=-19742.879 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=36.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.770 E(kin)=23.419 temperature=1.640 | | Etotal =27.082 grad(E)=0.174 E(BOND)=27.535 E(ANGL)=25.084 | | E(DIHE)=4.692 E(IMPR)=8.301 E(VDW )=31.843 E(ELEC)=30.782 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=4.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10470.824 E(kin)=3238.553 temperature=226.822 | | Etotal =-13709.377 grad(E)=23.792 E(BOND)=1307.834 E(ANGL)=1005.840 | | E(DIHE)=2271.322 E(IMPR)=209.510 E(VDW )=1059.971 E(ELEC)=-19609.901 | | E(HARM)=0.000 E(CDIH)=6.299 E(NCS )=0.000 E(NOE )=39.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=173.035 E(kin)=30.926 temperature=2.166 | | Etotal =151.890 grad(E)=0.365 E(BOND)=30.866 E(ANGL)=39.124 | | E(DIHE)=6.257 E(IMPR)=11.464 E(VDW )=36.955 E(ELEC)=116.016 | | E(HARM)=0.000 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629687 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10649.813 E(kin)=3205.299 temperature=224.493 | | Etotal =-13855.112 grad(E)=23.551 E(BOND)=1325.883 E(ANGL)=957.331 | | E(DIHE)=2279.568 E(IMPR)=207.555 E(VDW )=1056.373 E(ELEC)=-19734.404 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=45.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10667.718 E(kin)=3212.968 temperature=225.030 | | Etotal =-13880.686 grad(E)=23.396 E(BOND)=1286.999 E(ANGL)=974.893 | | E(DIHE)=2276.405 E(IMPR)=205.417 E(VDW )=1060.749 E(ELEC)=-19729.446 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=39.185 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.191 E(kin)=22.545 temperature=1.579 | | Etotal =23.304 grad(E)=0.154 E(BOND)=27.780 E(ANGL)=19.930 | | E(DIHE)=2.712 E(IMPR)=9.089 E(VDW )=31.317 E(ELEC)=41.172 | | E(HARM)=0.000 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=6.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10520.047 E(kin)=3232.157 temperature=226.374 | | Etotal =-13752.205 grad(E)=23.693 E(BOND)=1302.626 E(ANGL)=998.104 | | E(DIHE)=2272.592 E(IMPR)=208.487 E(VDW )=1060.166 E(ELEC)=-19639.787 | | E(HARM)=0.000 E(CDIH)=6.002 E(NCS )=0.000 E(NOE )=39.606 | | 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 200 steps ----------------------- | E(kin)+E(total)=172.516 E(kin)=31.099 temperature=2.178 | | Etotal =151.463 grad(E)=0.368 E(BOND)=31.446 E(ANGL)=37.775 | | E(DIHE)=6.004 E(IMPR)=11.062 E(VDW )=35.631 E(ELEC)=114.883 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=5.234 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.01217 0.00661 0.00162 ang. mom. [amu A/ps] : 28589.20716 -97097.42196-224607.33513 kin. ener. [Kcal/mol] : 0.05565 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-10961.782 E(kin)=2863.541 temperature=200.557 | | Etotal =-13825.322 grad(E)=23.660 E(BOND)=1305.871 E(ANGL)=991.567 | | E(DIHE)=2279.568 E(IMPR)=223.120 E(VDW )=1056.373 E(ELEC)=-19734.404 | | E(HARM)=0.000 E(CDIH)=7.316 E(NCS )=0.000 E(NOE )=45.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11307.494 E(kin)=2867.375 temperature=200.825 | | Etotal =-14174.869 grad(E)=22.242 E(BOND)=1241.829 E(ANGL)=920.554 | | E(DIHE)=2277.537 E(IMPR)=193.053 E(VDW )=1096.192 E(ELEC)=-19946.577 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=38.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11201.424 E(kin)=2897.318 temperature=202.922 | | Etotal =-14098.742 grad(E)=22.499 E(BOND)=1227.437 E(ANGL)=923.531 | | E(DIHE)=2278.807 E(IMPR)=202.543 E(VDW )=1051.150 E(ELEC)=-19824.753 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=37.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.709 E(kin)=37.931 temperature=2.657 | | Etotal =89.839 grad(E)=0.375 E(BOND)=27.081 E(ANGL)=22.546 | | E(DIHE)=3.550 E(IMPR)=12.377 E(VDW )=25.298 E(ELEC)=70.151 | | E(HARM)=0.000 E(CDIH)=1.348 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11488.893 E(kin)=2855.126 temperature=199.967 | | Etotal =-14344.019 grad(E)=21.656 E(BOND)=1230.497 E(ANGL)=897.863 | | E(DIHE)=2262.832 E(IMPR)=176.086 E(VDW )=1182.833 E(ELEC)=-20140.324 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=41.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11412.711 E(kin)=2877.029 temperature=201.501 | | Etotal =-14289.739 grad(E)=22.092 E(BOND)=1208.222 E(ANGL)=901.781 | | E(DIHE)=2268.925 E(IMPR)=194.414 E(VDW )=1159.842 E(ELEC)=-20067.381 | | E(HARM)=0.000 E(CDIH)=5.315 E(NCS )=0.000 E(NOE )=39.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.973 E(kin)=22.511 temperature=1.577 | | Etotal =56.248 grad(E)=0.293 E(BOND)=31.021 E(ANGL)=14.843 | | E(DIHE)=5.687 E(IMPR)=7.886 E(VDW )=35.417 E(ELEC)=79.822 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=3.222 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11307.067 E(kin)=2887.174 temperature=202.212 | | Etotal =-14194.241 grad(E)=22.295 E(BOND)=1217.830 E(ANGL)=912.656 | | E(DIHE)=2273.866 E(IMPR)=198.478 E(VDW )=1105.496 E(ELEC)=-19946.067 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=38.476 | | 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 100 steps ----------------------- | E(kin)+E(total)=138.344 E(kin)=32.798 temperature=2.297 | | Etotal =121.398 grad(E)=0.393 E(BOND)=30.662 E(ANGL)=21.968 | | E(DIHE)=6.847 E(IMPR)=11.145 E(VDW )=62.455 E(ELEC)=142.701 | | E(HARM)=0.000 E(CDIH)=1.272 E(NCS )=0.000 E(NOE )=3.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 634010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11482.152 E(kin)=2876.206 temperature=201.444 | | Etotal =-14358.357 grad(E)=21.964 E(BOND)=1224.077 E(ANGL)=880.257 | | E(DIHE)=2273.410 E(IMPR)=179.826 E(VDW )=1188.745 E(ELEC)=-20146.546 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=36.378 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11477.484 E(kin)=2856.120 temperature=200.037 | | Etotal =-14333.603 grad(E)=21.960 E(BOND)=1210.298 E(ANGL)=900.347 | | E(DIHE)=2266.912 E(IMPR)=185.006 E(VDW )=1255.041 E(ELEC)=-20195.404 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=38.758 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.172 E(kin)=17.506 temperature=1.226 | | Etotal =18.920 grad(E)=0.173 E(BOND)=23.074 E(ANGL)=15.285 | | E(DIHE)=6.529 E(IMPR)=8.797 E(VDW )=39.392 E(ELEC)=50.092 | | E(HARM)=0.000 E(CDIH)=1.188 E(NCS )=0.000 E(NOE )=3.000 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11363.873 E(kin)=2876.822 temperature=201.487 | | Etotal =-14240.695 grad(E)=22.183 E(BOND)=1215.319 E(ANGL)=908.553 | | E(DIHE)=2271.548 E(IMPR)=193.988 E(VDW )=1155.344 E(ELEC)=-20029.179 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=38.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.712 E(kin)=32.149 temperature=2.252 | | Etotal =119.417 grad(E)=0.372 E(BOND)=28.580 E(ANGL)=20.815 | | E(DIHE)=7.497 E(IMPR)=12.204 E(VDW )=89.930 E(ELEC)=168.010 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=3.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11507.268 E(kin)=2864.558 temperature=200.628 | | Etotal =-14371.826 grad(E)=21.773 E(BOND)=1204.662 E(ANGL)=871.297 | | E(DIHE)=2268.259 E(IMPR)=207.636 E(VDW )=1183.751 E(ELEC)=-20160.750 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=44.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11509.349 E(kin)=2858.191 temperature=200.182 | | Etotal =-14367.540 grad(E)=21.877 E(BOND)=1206.807 E(ANGL)=892.537 | | E(DIHE)=2267.555 E(IMPR)=188.051 E(VDW )=1186.036 E(ELEC)=-20153.450 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=40.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.798 E(kin)=17.508 temperature=1.226 | | Etotal =17.489 grad(E)=0.204 E(BOND)=25.810 E(ANGL)=15.983 | | E(DIHE)=5.488 E(IMPR)=11.978 E(VDW )=18.911 E(ELEC)=30.380 | | E(HARM)=0.000 E(CDIH)=1.777 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11400.242 E(kin)=2872.164 temperature=201.161 | | Etotal =-14272.406 grad(E)=22.107 E(BOND)=1213.191 E(ANGL)=904.549 | | E(DIHE)=2270.550 E(IMPR)=192.504 E(VDW )=1163.017 E(ELEC)=-20060.247 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=38.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.714 E(kin)=30.280 temperature=2.121 | | Etotal =117.425 grad(E)=0.363 E(BOND)=28.156 E(ANGL)=20.903 | | E(DIHE)=7.258 E(IMPR)=12.417 E(VDW )=79.571 E(ELEC)=155.875 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=3.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.01109 0.00373 0.01513 ang. mom. [amu A/ps] : -37010.13033 -25035.21132 -14776.20950 kin. ener. [Kcal/mol] : 0.10469 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-11913.989 E(kin)=2434.337 temperature=170.496 | | Etotal =-14348.326 grad(E)=21.849 E(BOND)=1188.042 E(ANGL)=903.545 | | E(DIHE)=2268.259 E(IMPR)=215.508 E(VDW )=1183.751 E(ELEC)=-20160.750 | | E(HARM)=0.000 E(CDIH)=9.070 E(NCS )=0.000 E(NOE )=44.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12230.335 E(kin)=2517.239 temperature=176.302 | | Etotal =-14747.574 grad(E)=20.612 E(BOND)=1157.856 E(ANGL)=797.583 | | E(DIHE)=2283.659 E(IMPR)=168.606 E(VDW )=1233.010 E(ELEC)=-20425.406 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=32.364 | | 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)=-12095.392 E(kin)=2538.218 temperature=177.772 | | Etotal =-14633.611 grad(E)=21.061 E(BOND)=1157.695 E(ANGL)=830.896 | | E(DIHE)=2274.550 E(IMPR)=185.632 E(VDW )=1184.232 E(ELEC)=-20312.701 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=41.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.215 E(kin)=27.084 temperature=1.897 | | Etotal =100.501 grad(E)=0.295 E(BOND)=28.423 E(ANGL)=26.404 | | E(DIHE)=4.636 E(IMPR)=9.011 E(VDW )=26.748 E(ELEC)=75.268 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=4.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638098 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12267.251 E(kin)=2527.131 temperature=176.995 | | Etotal =-14794.381 grad(E)=20.470 E(BOND)=1175.256 E(ANGL)=813.475 | | E(DIHE)=2264.469 E(IMPR)=175.164 E(VDW )=1262.425 E(ELEC)=-20527.801 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=38.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12248.866 E(kin)=2503.603 temperature=175.347 | | Etotal =-14752.469 grad(E)=20.744 E(BOND)=1141.406 E(ANGL)=815.252 | | E(DIHE)=2271.670 E(IMPR)=171.277 E(VDW )=1258.011 E(ELEC)=-20453.438 | | E(HARM)=0.000 E(CDIH)=4.767 E(NCS )=0.000 E(NOE )=38.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.103 E(kin)=17.657 temperature=1.237 | | Etotal =22.133 grad(E)=0.212 E(BOND)=30.173 E(ANGL)=19.509 | | E(DIHE)=9.207 E(IMPR)=4.375 E(VDW )=12.242 E(ELEC)=35.351 | | E(HARM)=0.000 E(CDIH)=1.520 E(NCS )=0.000 E(NOE )=3.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12172.129 E(kin)=2520.911 temperature=176.559 | | Etotal =-14693.040 grad(E)=20.902 E(BOND)=1149.551 E(ANGL)=823.074 | | E(DIHE)=2273.110 E(IMPR)=178.454 E(VDW )=1221.122 E(ELEC)=-20383.070 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=39.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.825 E(kin)=28.674 temperature=2.008 | | Etotal =93.952 grad(E)=0.302 E(BOND)=30.422 E(ANGL)=24.496 | | E(DIHE)=7.430 E(IMPR)=10.084 E(VDW )=42.350 E(ELEC)=91.701 | | E(HARM)=0.000 E(CDIH)=1.558 E(NCS )=0.000 E(NOE )=3.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639387 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12306.019 E(kin)=2505.492 temperature=175.480 | | Etotal =-14811.511 grad(E)=20.580 E(BOND)=1184.792 E(ANGL)=806.615 | | E(DIHE)=2260.471 E(IMPR)=172.581 E(VDW )=1281.342 E(ELEC)=-20561.128 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=41.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12299.350 E(kin)=2503.127 temperature=175.314 | | Etotal =-14802.477 grad(E)=20.624 E(BOND)=1139.571 E(ANGL)=809.296 | | E(DIHE)=2267.101 E(IMPR)=179.385 E(VDW )=1252.327 E(ELEC)=-20492.175 | | E(HARM)=0.000 E(CDIH)=3.714 E(NCS )=0.000 E(NOE )=38.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.110 E(kin)=17.458 temperature=1.223 | | Etotal =19.322 grad(E)=0.225 E(BOND)=27.261 E(ANGL)=17.528 | | E(DIHE)=4.579 E(IMPR)=7.110 E(VDW )=22.093 E(ELEC)=31.697 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=2.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12214.536 E(kin)=2514.983 temperature=176.144 | | Etotal =-14729.519 grad(E)=20.810 E(BOND)=1146.224 E(ANGL)=818.481 | | E(DIHE)=2271.107 E(IMPR)=178.765 E(VDW )=1231.523 E(ELEC)=-20419.438 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=39.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=108.186 E(kin)=26.833 temperature=1.879 | | Etotal =93.116 grad(E)=0.308 E(BOND)=29.780 E(ANGL)=23.337 | | E(DIHE)=7.198 E(IMPR)=9.211 E(VDW )=39.683 E(ELEC)=92.662 | | E(HARM)=0.000 E(CDIH)=1.455 E(NCS )=0.000 E(NOE )=3.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12339.077 E(kin)=2490.464 temperature=174.427 | | Etotal =-14829.541 grad(E)=20.736 E(BOND)=1176.085 E(ANGL)=845.190 | | E(DIHE)=2270.886 E(IMPR)=161.503 E(VDW )=1322.272 E(ELEC)=-20651.248 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=42.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12339.860 E(kin)=2502.833 temperature=175.293 | | Etotal =-14842.694 grad(E)=20.562 E(BOND)=1139.033 E(ANGL)=809.002 | | E(DIHE)=2268.641 E(IMPR)=172.254 E(VDW )=1285.239 E(ELEC)=-20561.016 | | E(HARM)=0.000 E(CDIH)=4.893 E(NCS )=0.000 E(NOE )=39.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.256 E(kin)=21.058 temperature=1.475 | | Etotal =25.144 grad(E)=0.254 E(BOND)=27.522 E(ANGL)=17.012 | | E(DIHE)=7.824 E(IMPR)=6.432 E(VDW )=20.916 E(ELEC)=37.023 | | E(HARM)=0.000 E(CDIH)=1.098 E(NCS )=0.000 E(NOE )=3.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12245.867 E(kin)=2511.945 temperature=175.932 | | Etotal =-14757.813 grad(E)=20.748 E(BOND)=1144.426 E(ANGL)=816.112 | | E(DIHE)=2270.490 E(IMPR)=177.137 E(VDW )=1244.952 E(ELEC)=-20454.833 | | E(HARM)=0.000 E(CDIH)=4.529 E(NCS )=0.000 E(NOE )=39.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=108.700 E(kin)=26.049 temperature=1.824 | | Etotal =95.198 grad(E)=0.314 E(BOND)=29.397 E(ANGL)=22.309 | | E(DIHE)=7.437 E(IMPR)=9.051 E(VDW )=42.795 E(ELEC)=102.668 | | E(HARM)=0.000 E(CDIH)=1.390 E(NCS )=0.000 E(NOE )=3.709 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.00777 -0.01108 0.01412 ang. mom. [amu A/ps] : -32713.89002 8825.79282-147890.68045 kin. ener. [Kcal/mol] : 0.10949 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-12675.144 E(kin)=2124.067 temperature=148.765 | | Etotal =-14799.211 grad(E)=20.883 E(BOND)=1167.935 E(ANGL)=877.003 | | E(DIHE)=2270.886 E(IMPR)=168.171 E(VDW )=1322.272 E(ELEC)=-20651.248 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=42.005 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 641277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13040.057 E(kin)=2132.465 temperature=149.354 | | Etotal =-15172.522 grad(E)=19.672 E(BOND)=1110.379 E(ANGL)=730.717 | | E(DIHE)=2267.540 E(IMPR)=170.787 E(VDW )=1318.753 E(ELEC)=-20817.073 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=40.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12892.469 E(kin)=2186.239 temperature=153.120 | | Etotal =-15078.708 grad(E)=19.707 E(BOND)=1089.418 E(ANGL)=752.612 | | E(DIHE)=2267.667 E(IMPR)=162.930 E(VDW )=1292.347 E(ELEC)=-20687.385 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=39.548 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.932 E(kin)=25.608 temperature=1.794 | | Etotal =96.011 grad(E)=0.390 E(BOND)=30.761 E(ANGL)=23.991 | | E(DIHE)=3.604 E(IMPR)=7.123 E(VDW )=20.441 E(ELEC)=68.077 | | E(HARM)=0.000 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=1.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13095.667 E(kin)=2167.498 temperature=151.807 | | Etotal =-15263.165 grad(E)=19.147 E(BOND)=1073.673 E(ANGL)=712.988 | | E(DIHE)=2266.715 E(IMPR)=167.656 E(VDW )=1348.481 E(ELEC)=-20872.352 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=35.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13069.828 E(kin)=2149.100 temperature=150.519 | | Etotal =-15218.928 grad(E)=19.342 E(BOND)=1069.529 E(ANGL)=723.338 | | E(DIHE)=2272.054 E(IMPR)=160.994 E(VDW )=1315.669 E(ELEC)=-20803.224 | | E(HARM)=0.000 E(CDIH)=4.218 E(NCS )=0.000 E(NOE )=38.494 | | 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)=17.699 E(kin)=20.649 temperature=1.446 | | Etotal =28.329 grad(E)=0.383 E(BOND)=34.540 E(ANGL)=17.685 | | E(DIHE)=5.176 E(IMPR)=7.134 E(VDW )=18.913 E(ELEC)=41.275 | | E(HARM)=0.000 E(CDIH)=0.960 E(NCS )=0.000 E(NOE )=3.533 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12981.149 E(kin)=2167.670 temperature=151.819 | | Etotal =-15148.818 grad(E)=19.524 E(BOND)=1079.474 E(ANGL)=737.975 | | E(DIHE)=2269.860 E(IMPR)=161.962 E(VDW )=1304.008 E(ELEC)=-20745.305 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=39.021 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.588 E(kin)=29.764 temperature=2.085 | | Etotal =99.628 grad(E)=0.428 E(BOND)=34.184 E(ANGL)=25.659 | | E(DIHE)=4.970 E(IMPR)=7.194 E(VDW )=22.885 E(ELEC)=80.769 | | E(HARM)=0.000 E(CDIH)=1.111 E(NCS )=0.000 E(NOE )=2.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 642246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13113.159 E(kin)=2166.641 temperature=151.747 | | Etotal =-15279.801 grad(E)=18.762 E(BOND)=1060.323 E(ANGL)=706.912 | | E(DIHE)=2268.973 E(IMPR)=153.145 E(VDW )=1339.984 E(ELEC)=-20847.353 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=33.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13122.565 E(kin)=2143.211 temperature=150.106 | | Etotal =-15265.776 grad(E)=19.232 E(BOND)=1058.224 E(ANGL)=720.646 | | E(DIHE)=2273.169 E(IMPR)=158.828 E(VDW )=1337.404 E(ELEC)=-20856.524 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=36.971 | | 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)=10.848 E(kin)=18.882 temperature=1.322 | | Etotal =20.939 grad(E)=0.307 E(BOND)=31.944 E(ANGL)=16.604 | | E(DIHE)=4.799 E(IMPR)=7.647 E(VDW )=9.018 E(ELEC)=25.965 | | E(HARM)=0.000 E(CDIH)=1.239 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 150 steps ----------------------------- | E(kin)+E(total)=-13028.288 E(kin)=2159.517 temperature=151.248 | | Etotal =-15187.804 grad(E)=19.427 E(BOND)=1072.391 E(ANGL)=732.199 | | E(DIHE)=2270.963 E(IMPR)=160.917 E(VDW )=1315.140 E(ELEC)=-20782.378 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=38.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.724 E(kin)=29.024 temperature=2.033 | | Etotal =99.011 grad(E)=0.415 E(BOND)=34.921 E(ANGL)=24.445 | | E(DIHE)=5.155 E(IMPR)=7.495 E(VDW )=24.982 E(ELEC)=85.573 | | E(HARM)=0.000 E(CDIH)=1.312 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 643324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13143.876 E(kin)=2138.211 temperature=149.756 | | Etotal =-15282.087 grad(E)=19.157 E(BOND)=1066.715 E(ANGL)=723.233 | | E(DIHE)=2248.060 E(IMPR)=168.975 E(VDW )=1359.696 E(ELEC)=-20894.757 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13127.818 E(kin)=2145.265 temperature=150.250 | | Etotal =-15273.083 grad(E)=19.229 E(BOND)=1060.815 E(ANGL)=725.819 | | E(DIHE)=2257.480 E(IMPR)=166.949 E(VDW )=1370.169 E(ELEC)=-20895.947 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=37.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.756 E(kin)=18.127 temperature=1.270 | | Etotal =21.415 grad(E)=0.315 E(BOND)=30.455 E(ANGL)=13.856 | | E(DIHE)=8.438 E(IMPR)=8.748 E(VDW )=14.280 E(ELEC)=34.983 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=3.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13053.170 E(kin)=2155.954 temperature=150.999 | | Etotal =-15209.124 grad(E)=19.378 E(BOND)=1069.497 E(ANGL)=730.604 | | E(DIHE)=2267.592 E(IMPR)=162.425 E(VDW )=1328.897 E(ELEC)=-20810.770 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=38.054 | | 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 200 steps ----------------------- | E(kin)+E(total)=110.818 E(kin)=27.423 temperature=1.921 | | Etotal =93.971 grad(E)=0.402 E(BOND)=34.229 E(ANGL)=22.446 | | E(DIHE)=8.474 E(IMPR)=8.251 E(VDW )=32.967 E(ELEC)=90.644 | | E(HARM)=0.000 E(CDIH)=1.264 E(NCS )=0.000 E(NOE )=3.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : 0.01404 0.00909 0.00296 ang. mom. [amu A/ps] : -27364.59447 56429.41938 70724.65810 kin. ener. [Kcal/mol] : 0.08258 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-13443.963 E(kin)=1804.371 temperature=126.374 | | Etotal =-15248.334 grad(E)=19.342 E(BOND)=1066.715 E(ANGL)=751.788 | | E(DIHE)=2248.060 E(IMPR)=174.172 E(VDW )=1359.696 E(ELEC)=-20894.757 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=38.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13864.622 E(kin)=1816.169 temperature=127.201 | | Etotal =-15680.792 grad(E)=17.611 E(BOND)=972.768 E(ANGL)=655.795 | | E(DIHE)=2255.593 E(IMPR)=144.399 E(VDW )=1413.141 E(ELEC)=-21163.554 | | E(HARM)=0.000 E(CDIH)=5.905 E(NCS )=0.000 E(NOE )=35.160 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13712.588 E(kin)=1836.063 temperature=128.594 | | Etotal =-15548.652 grad(E)=18.118 E(BOND)=1000.073 E(ANGL)=672.859 | | E(DIHE)=2250.487 E(IMPR)=151.800 E(VDW )=1376.064 E(ELEC)=-21046.070 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=40.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.307 E(kin)=29.869 temperature=2.092 | | Etotal =105.322 grad(E)=0.390 E(BOND)=17.976 E(ANGL)=26.057 | | E(DIHE)=3.325 E(IMPR)=7.297 E(VDW )=11.723 E(ELEC)=80.214 | | E(HARM)=0.000 E(CDIH)=0.622 E(NCS )=0.000 E(NOE )=2.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13933.190 E(kin)=1801.543 temperature=126.176 | | Etotal =-15734.733 grad(E)=17.376 E(BOND)=981.281 E(ANGL)=633.543 | | E(DIHE)=2263.503 E(IMPR)=140.012 E(VDW )=1423.212 E(ELEC)=-21224.477 | | E(HARM)=0.000 E(CDIH)=5.233 E(NCS )=0.000 E(NOE )=42.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13907.440 E(kin)=1792.485 temperature=125.542 | | Etotal =-15699.926 grad(E)=17.646 E(BOND)=981.390 E(ANGL)=642.819 | | E(DIHE)=2261.960 E(IMPR)=140.439 E(VDW )=1434.625 E(ELEC)=-21204.268 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=38.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.977 E(kin)=13.580 temperature=0.951 | | Etotal =18.890 grad(E)=0.178 E(BOND)=12.789 E(ANGL)=15.155 | | E(DIHE)=3.410 E(IMPR)=7.246 E(VDW )=5.826 E(ELEC)=15.749 | | E(HARM)=0.000 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=3.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13810.014 E(kin)=1814.274 temperature=127.068 | | Etotal =-15624.289 grad(E)=17.882 E(BOND)=990.731 E(ANGL)=657.839 | | E(DIHE)=2256.223 E(IMPR)=146.120 E(VDW )=1405.345 E(ELEC)=-21125.169 | | E(HARM)=0.000 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=39.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.668 E(kin)=31.828 temperature=2.229 | | Etotal =106.985 grad(E)=0.384 E(BOND)=18.183 E(ANGL)=26.075 | | E(DIHE)=6.652 E(IMPR)=9.227 E(VDW )=30.709 E(ELEC)=97.968 | | E(HARM)=0.000 E(CDIH)=0.886 E(NCS )=0.000 E(NOE )=3.369 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645392 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13932.204 E(kin)=1798.923 temperature=125.993 | | Etotal =-15731.128 grad(E)=17.494 E(BOND)=969.614 E(ANGL)=644.615 | | E(DIHE)=2272.562 E(IMPR)=145.472 E(VDW )=1427.178 E(ELEC)=-21228.723 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=34.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13945.874 E(kin)=1784.872 temperature=125.009 | | Etotal =-15730.746 grad(E)=17.549 E(BOND)=979.035 E(ANGL)=635.303 | | E(DIHE)=2266.004 E(IMPR)=145.294 E(VDW )=1417.523 E(ELEC)=-21215.093 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=36.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.586 E(kin)=13.324 temperature=0.933 | | Etotal =14.498 grad(E)=0.203 E(BOND)=13.740 E(ANGL)=10.855 | | E(DIHE)=5.649 E(IMPR)=5.263 E(VDW )=16.853 E(ELEC)=18.951 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=3.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13855.301 E(kin)=1804.474 temperature=126.382 | | Etotal =-15659.775 grad(E)=17.771 E(BOND)=986.833 E(ANGL)=650.327 | | E(DIHE)=2259.484 E(IMPR)=145.845 E(VDW )=1409.404 E(ELEC)=-21155.143 | | E(HARM)=0.000 E(CDIH)=4.926 E(NCS )=0.000 E(NOE )=38.551 | | 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 150 steps ----------------------- | E(kin)+E(total)=126.601 E(kin)=30.441 temperature=2.132 | | Etotal =101.089 grad(E)=0.370 E(BOND)=17.713 E(ANGL)=24.605 | | E(DIHE)=7.835 E(IMPR)=8.133 E(VDW )=27.502 E(ELEC)=91.188 | | E(HARM)=0.000 E(CDIH)=1.064 E(NCS )=0.000 E(NOE )=3.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13976.175 E(kin)=1792.917 temperature=125.572 | | Etotal =-15769.092 grad(E)=17.369 E(BOND)=961.032 E(ANGL)=643.021 | | E(DIHE)=2272.115 E(IMPR)=145.726 E(VDW )=1434.949 E(ELEC)=-21273.913 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=41.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13959.199 E(kin)=1789.921 temperature=125.362 | | Etotal =-15749.121 grad(E)=17.520 E(BOND)=978.148 E(ANGL)=642.214 | | E(DIHE)=2267.431 E(IMPR)=145.736 E(VDW )=1422.718 E(ELEC)=-21247.991 | | E(HARM)=0.000 E(CDIH)=4.060 E(NCS )=0.000 E(NOE )=38.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.279 E(kin)=7.976 temperature=0.559 | | Etotal =14.688 grad(E)=0.118 E(BOND)=14.531 E(ANGL)=8.427 | | E(DIHE)=4.971 E(IMPR)=5.581 E(VDW )=7.685 E(ELEC)=14.518 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.275 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13881.275 E(kin)=1800.836 temperature=126.127 | | Etotal =-15682.111 grad(E)=17.708 E(BOND)=984.661 E(ANGL)=648.298 | | E(DIHE)=2261.470 E(IMPR)=145.817 E(VDW )=1412.732 E(ELEC)=-21178.355 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=38.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.726 E(kin)=27.397 temperature=1.919 | | Etotal =95.995 grad(E)=0.343 E(BOND)=17.385 E(ANGL)=22.003 | | E(DIHE)=8.004 E(IMPR)=7.576 E(VDW )=24.804 E(ELEC)=88.913 | | E(HARM)=0.000 E(CDIH)=1.128 E(NCS )=0.000 E(NOE )=3.289 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.00429 -0.00581 -0.00208 ang. mom. [amu A/ps] : -17632.86185 76160.47075 74974.49424 kin. ener. [Kcal/mol] : 0.01618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-14309.900 E(kin)=1436.712 temperature=100.624 | | Etotal =-15746.612 grad(E)=17.484 E(BOND)=961.032 E(ANGL)=665.501 | | E(DIHE)=2272.115 E(IMPR)=145.726 E(VDW )=1434.949 E(ELEC)=-21273.913 | | E(HARM)=0.000 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=41.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14669.636 E(kin)=1429.750 temperature=100.137 | | Etotal =-16099.386 grad(E)=16.129 E(BOND)=896.230 E(ANGL)=577.028 | | E(DIHE)=2269.422 E(IMPR)=127.140 E(VDW )=1395.753 E(ELEC)=-21404.360 | | E(HARM)=0.000 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=37.204 | | 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)=-14527.355 E(kin)=1471.645 temperature=103.071 | | Etotal =-15999.000 grad(E)=16.226 E(BOND)=916.740 E(ANGL)=588.819 | | E(DIHE)=2264.632 E(IMPR)=137.788 E(VDW )=1416.963 E(ELEC)=-21365.301 | | E(HARM)=0.000 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=37.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.670 E(kin)=21.798 temperature=1.527 | | Etotal =94.114 grad(E)=0.397 E(BOND)=11.540 E(ANGL)=18.206 | | E(DIHE)=7.428 E(IMPR)=8.252 E(VDW )=10.455 E(ELEC)=62.396 | | E(HARM)=0.000 E(CDIH)=0.924 E(NCS )=0.000 E(NOE )=1.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14718.384 E(kin)=1428.856 temperature=100.074 | | Etotal =-16147.240 grad(E)=15.705 E(BOND)=893.076 E(ANGL)=550.548 | | E(DIHE)=2253.945 E(IMPR)=131.080 E(VDW )=1514.210 E(ELEC)=-21534.966 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=40.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14696.873 E(kin)=1433.232 temperature=100.381 | | Etotal =-16130.105 grad(E)=15.795 E(BOND)=900.710 E(ANGL)=556.804 | | E(DIHE)=2255.372 E(IMPR)=134.793 E(VDW )=1446.957 E(ELEC)=-21466.681 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=37.697 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.329 E(kin)=12.831 temperature=0.899 | | Etotal =16.334 grad(E)=0.207 E(BOND)=11.273 E(ANGL)=14.707 | | E(DIHE)=6.481 E(IMPR)=4.635 E(VDW )=41.804 E(ELEC)=47.037 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=1.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14612.114 E(kin)=1452.438 temperature=101.726 | | Etotal =-16064.553 grad(E)=16.011 E(BOND)=908.725 E(ANGL)=572.811 | | E(DIHE)=2260.002 E(IMPR)=136.290 E(VDW )=1431.960 E(ELEC)=-21415.991 | | E(HARM)=0.000 E(CDIH)=3.820 E(NCS )=0.000 E(NOE )=37.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.686 E(kin)=26.245 temperature=1.838 | | Etotal =94.124 grad(E)=0.383 E(BOND)=13.941 E(ANGL)=23.024 | | E(DIHE)=8.368 E(IMPR)=6.858 E(VDW )=33.961 E(ELEC)=74.982 | | E(HARM)=0.000 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=1.590 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14766.768 E(kin)=1441.855 temperature=100.985 | | Etotal =-16208.623 grad(E)=15.490 E(BOND)=884.219 E(ANGL)=554.194 | | E(DIHE)=2249.391 E(IMPR)=118.713 E(VDW )=1466.029 E(ELEC)=-21522.818 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=37.365 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14736.369 E(kin)=1433.931 temperature=100.430 | | Etotal =-16170.300 grad(E)=15.694 E(BOND)=895.338 E(ANGL)=554.686 | | E(DIHE)=2252.626 E(IMPR)=130.253 E(VDW )=1503.749 E(ELEC)=-21547.887 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=36.968 | | 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)=11.597 E(kin)=12.744 temperature=0.893 | | Etotal =18.539 grad(E)=0.163 E(BOND)=9.867 E(ANGL)=11.341 | | E(DIHE)=3.537 E(IMPR)=6.661 E(VDW )=14.070 E(ELEC)=9.581 | | E(HARM)=0.000 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=2.103 | | E(COUP)=0.000 E(CARB)=0.000 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)=-14653.533 E(kin)=1446.269 temperature=101.294 | | Etotal =-16099.802 grad(E)=15.905 E(BOND)=904.263 E(ANGL)=566.770 | | E(DIHE)=2257.543 E(IMPR)=134.278 E(VDW )=1455.890 E(ELEC)=-21459.956 | | E(HARM)=0.000 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=37.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.654 E(kin)=24.278 temperature=1.700 | | Etotal =92.227 grad(E)=0.359 E(BOND)=14.207 E(ANGL)=21.663 | | E(DIHE)=7.934 E(IMPR)=7.365 E(VDW )=44.499 E(ELEC)=87.434 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14747.805 E(kin)=1444.674 temperature=101.182 | | Etotal =-16192.480 grad(E)=15.626 E(BOND)=874.837 E(ANGL)=569.437 | | E(DIHE)=2249.483 E(IMPR)=128.949 E(VDW )=1431.150 E(ELEC)=-21486.577 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=36.240 | | 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)=-14756.670 E(kin)=1425.673 temperature=99.851 | | Etotal =-16182.343 grad(E)=15.636 E(BOND)=895.343 E(ANGL)=560.872 | | E(DIHE)=2248.827 E(IMPR)=129.975 E(VDW )=1468.101 E(ELEC)=-21528.930 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=39.302 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.917 E(kin)=9.314 temperature=0.652 | | Etotal =11.908 grad(E)=0.120 E(BOND)=8.739 E(ANGL)=8.821 | | E(DIHE)=2.362 E(IMPR)=5.397 E(VDW )=16.496 E(ELEC)=15.494 | | E(HARM)=0.000 E(CDIH)=0.748 E(NCS )=0.000 E(NOE )=2.467 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14679.317 E(kin)=1441.120 temperature=100.933 | | Etotal =-16120.437 grad(E)=15.838 E(BOND)=902.033 E(ANGL)=565.295 | | E(DIHE)=2255.364 E(IMPR)=133.202 E(VDW )=1458.942 E(ELEC)=-21477.200 | | E(HARM)=0.000 E(CDIH)=3.944 E(NCS )=0.000 E(NOE )=37.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.819 E(kin)=23.309 temperature=1.633 | | Etotal =87.705 grad(E)=0.338 E(BOND)=13.616 E(ANGL)=19.441 | | E(DIHE)=7.928 E(IMPR)=7.172 E(VDW )=39.763 E(ELEC)=81.766 | | E(HARM)=0.000 E(CDIH)=0.879 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.00947 -0.00995 -0.00441 ang. mom. [amu A/ps] : -2218.83248 45405.15906 96866.83389 kin. ener. [Kcal/mol] : 0.05959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-15132.295 E(kin)=1060.184 temperature=74.253 | | Etotal =-16192.480 grad(E)=15.626 E(BOND)=874.837 E(ANGL)=569.437 | | E(DIHE)=2249.483 E(IMPR)=128.949 E(VDW )=1431.150 E(ELEC)=-21486.577 | | E(HARM)=0.000 E(CDIH)=4.001 E(NCS )=0.000 E(NOE )=36.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15485.040 E(kin)=1100.388 temperature=77.069 | | Etotal =-16585.427 grad(E)=13.564 E(BOND)=816.450 E(ANGL)=474.030 | | E(DIHE)=2250.810 E(IMPR)=109.004 E(VDW )=1519.296 E(ELEC)=-21793.862 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=35.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15340.837 E(kin)=1114.394 temperature=78.050 | | Etotal =-16455.230 grad(E)=14.173 E(BOND)=830.961 E(ANGL)=495.131 | | E(DIHE)=2249.918 E(IMPR)=116.471 E(VDW )=1442.305 E(ELEC)=-21631.781 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=38.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.121 E(kin)=19.790 temperature=1.386 | | Etotal =96.367 grad(E)=0.427 E(BOND)=14.447 E(ANGL)=21.828 | | E(DIHE)=2.394 E(IMPR)=6.286 E(VDW )=28.703 E(ELEC)=87.421 | | E(HARM)=0.000 E(CDIH)=0.602 E(NCS )=0.000 E(NOE )=1.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15543.060 E(kin)=1064.907 temperature=74.584 | | Etotal =-16607.967 grad(E)=13.537 E(BOND)=822.088 E(ANGL)=464.708 | | E(DIHE)=2253.423 E(IMPR)=108.441 E(VDW )=1575.622 E(ELEC)=-21874.103 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=38.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15523.828 E(kin)=1077.008 temperature=75.431 | | Etotal =-16600.837 grad(E)=13.623 E(BOND)=815.830 E(ANGL)=476.694 | | E(DIHE)=2252.123 E(IMPR)=110.347 E(VDW )=1572.882 E(ELEC)=-21868.976 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=36.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.639 E(kin)=11.775 temperature=0.825 | | Etotal =15.290 grad(E)=0.218 E(BOND)=10.036 E(ANGL)=8.361 | | E(DIHE)=2.128 E(IMPR)=2.961 E(VDW )=13.489 E(ELEC)=19.615 | | E(HARM)=0.000 E(CDIH)=0.714 E(NCS )=0.000 E(NOE )=2.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15432.333 E(kin)=1095.701 temperature=76.741 | | Etotal =-16528.034 grad(E)=13.898 E(BOND)=823.396 E(ANGL)=485.913 | | E(DIHE)=2251.021 E(IMPR)=113.409 E(VDW )=1507.593 E(ELEC)=-21750.379 | | E(HARM)=0.000 E(CDIH)=3.667 E(NCS )=0.000 E(NOE )=37.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.135 E(kin)=24.790 temperature=1.736 | | Etotal =100.302 grad(E)=0.436 E(BOND)=14.559 E(ANGL)=18.926 | | E(DIHE)=2.519 E(IMPR)=5.790 E(VDW )=69.033 E(ELEC)=134.458 | | E(HARM)=0.000 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=2.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651539 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15539.616 E(kin)=1079.702 temperature=75.620 | | Etotal =-16619.318 grad(E)=13.538 E(BOND)=811.475 E(ANGL)=470.702 | | E(DIHE)=2255.743 E(IMPR)=114.649 E(VDW )=1522.410 E(ELEC)=-21832.820 | | E(HARM)=0.000 E(CDIH)=3.529 E(NCS )=0.000 E(NOE )=34.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15541.302 E(kin)=1070.901 temperature=75.004 | | Etotal =-16612.203 grad(E)=13.583 E(BOND)=818.978 E(ANGL)=467.920 | | E(DIHE)=2249.709 E(IMPR)=114.267 E(VDW )=1563.678 E(ELEC)=-21866.877 | | E(HARM)=0.000 E(CDIH)=3.370 E(NCS )=0.000 E(NOE )=36.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.260 E(kin)=7.180 temperature=0.503 | | Etotal =7.257 grad(E)=0.120 E(BOND)=9.226 E(ANGL)=6.451 | | E(DIHE)=3.026 E(IMPR)=4.329 E(VDW )=15.255 E(ELEC)=13.759 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=1.224 | | 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)=-15468.656 E(kin)=1087.434 temperature=76.162 | | Etotal =-16556.090 grad(E)=13.793 E(BOND)=821.923 E(ANGL)=479.915 | | E(DIHE)=2250.583 E(IMPR)=113.695 E(VDW )=1526.288 E(ELEC)=-21789.211 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=37.148 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.734 E(kin)=23.739 temperature=1.663 | | Etotal =91.098 grad(E)=0.392 E(BOND)=13.191 E(ANGL)=18.017 | | E(DIHE)=2.768 E(IMPR)=5.362 E(VDW )=62.877 E(ELEC)=123.011 | | E(HARM)=0.000 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=1.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15525.433 E(kin)=1066.074 temperature=74.666 | | Etotal =-16591.506 grad(E)=13.651 E(BOND)=819.557 E(ANGL)=491.966 | | E(DIHE)=2254.074 E(IMPR)=117.651 E(VDW )=1472.399 E(ELEC)=-21788.925 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=39.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15532.598 E(kin)=1068.829 temperature=74.859 | | Etotal =-16601.427 grad(E)=13.614 E(BOND)=815.933 E(ANGL)=480.944 | | E(DIHE)=2250.301 E(IMPR)=114.167 E(VDW )=1509.791 E(ELEC)=-21811.528 | | E(HARM)=0.000 E(CDIH)=2.834 E(NCS )=0.000 E(NOE )=36.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.714 E(kin)=6.055 temperature=0.424 | | Etotal =6.621 grad(E)=0.093 E(BOND)=8.398 E(ANGL)=6.740 | | E(DIHE)=3.755 E(IMPR)=3.672 E(VDW )=14.350 E(ELEC)=12.997 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=1.745 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15484.641 E(kin)=1082.783 temperature=75.836 | | Etotal =-16567.424 grad(E)=13.748 E(BOND)=820.426 E(ANGL)=480.172 | | E(DIHE)=2250.513 E(IMPR)=113.813 E(VDW )=1522.164 E(ELEC)=-21794.791 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=36.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.833 E(kin)=22.288 temperature=1.561 | | Etotal =81.367 grad(E)=0.351 E(BOND)=12.445 E(ANGL)=15.969 | | E(DIHE)=3.048 E(IMPR)=4.998 E(VDW )=55.387 E(ELEC)=107.165 | | E(HARM)=0.000 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=1.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.00357 -0.00592 0.01569 ang. mom. [amu A/ps] : -13110.31342 -71723.45370 -40595.76456 kin. ener. [Kcal/mol] : 0.08414 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-15890.339 E(kin)=701.168 temperature=49.108 | | Etotal =-16591.506 grad(E)=13.651 E(BOND)=819.557 E(ANGL)=491.966 | | E(DIHE)=2254.074 E(IMPR)=117.651 E(VDW )=1472.399 E(ELEC)=-21788.925 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=39.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16271.696 E(kin)=732.581 temperature=51.308 | | Etotal =-17004.276 grad(E)=11.179 E(BOND)=736.299 E(ANGL)=402.352 | | E(DIHE)=2250.932 E(IMPR)=99.421 E(VDW )=1527.341 E(ELEC)=-22054.414 | | E(HARM)=0.000 E(CDIH)=2.361 E(NCS )=0.000 E(NOE )=31.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16125.108 E(kin)=760.869 temperature=53.290 | | Etotal =-16885.977 grad(E)=11.645 E(BOND)=744.872 E(ANGL)=421.660 | | E(DIHE)=2250.059 E(IMPR)=103.210 E(VDW )=1481.437 E(ELEC)=-21926.076 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=36.401 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.157 E(kin)=25.302 temperature=1.772 | | Etotal =101.957 grad(E)=0.574 E(BOND)=16.664 E(ANGL)=18.301 | | E(DIHE)=4.469 E(IMPR)=4.147 E(VDW )=19.090 E(ELEC)=86.360 | | E(HARM)=0.000 E(CDIH)=0.498 E(NCS )=0.000 E(NOE )=2.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16310.437 E(kin)=712.498 temperature=49.902 | | Etotal =-17022.934 grad(E)=10.914 E(BOND)=731.859 E(ANGL)=392.137 | | E(DIHE)=2246.962 E(IMPR)=95.969 E(VDW )=1625.820 E(ELEC)=-22153.249 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=34.969 | | 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)=-16303.067 E(kin)=717.846 temperature=50.276 | | Etotal =-17020.913 grad(E)=11.015 E(BOND)=733.096 E(ANGL)=394.983 | | E(DIHE)=2248.319 E(IMPR)=100.329 E(VDW )=1590.351 E(ELEC)=-22125.092 | | E(HARM)=0.000 E(CDIH)=2.926 E(NCS )=0.000 E(NOE )=34.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.537 E(kin)=11.277 temperature=0.790 | | Etotal =12.968 grad(E)=0.253 E(BOND)=13.583 E(ANGL)=8.148 | | E(DIHE)=2.168 E(IMPR)=3.649 E(VDW )=27.536 E(ELEC)=37.869 | | E(HARM)=0.000 E(CDIH)=0.627 E(NCS )=0.000 E(NOE )=1.179 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16214.088 E(kin)=739.358 temperature=51.783 | | Etotal =-16953.445 grad(E)=11.330 E(BOND)=738.984 E(ANGL)=408.321 | | E(DIHE)=2249.189 E(IMPR)=101.769 E(VDW )=1535.894 E(ELEC)=-22025.584 | | E(HARM)=0.000 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=35.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.813 E(kin)=29.094 temperature=2.038 | | Etotal =99.165 grad(E)=0.544 E(BOND)=16.302 E(ANGL)=19.457 | | E(DIHE)=3.618 E(IMPR)=4.163 E(VDW )=59.387 E(ELEC)=119.783 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=2.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16310.961 E(kin)=720.869 temperature=50.488 | | Etotal =-17031.830 grad(E)=10.876 E(BOND)=716.658 E(ANGL)=388.167 | | E(DIHE)=2250.369 E(IMPR)=97.017 E(VDW )=1609.334 E(ELEC)=-22133.427 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=37.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16315.468 E(kin)=714.288 temperature=50.027 | | Etotal =-17029.756 grad(E)=10.968 E(BOND)=729.274 E(ANGL)=395.943 | | E(DIHE)=2248.095 E(IMPR)=96.135 E(VDW )=1635.124 E(ELEC)=-22172.543 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=35.107 | | 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)=3.901 E(kin)=8.232 temperature=0.577 | | Etotal =8.699 grad(E)=0.186 E(BOND)=13.570 E(ANGL)=7.558 | | E(DIHE)=1.731 E(IMPR)=2.930 E(VDW )=9.421 E(ELEC)=18.765 | | E(HARM)=0.000 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=0.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16247.881 E(kin)=731.001 temperature=51.198 | | Etotal =-16978.882 grad(E)=11.209 E(BOND)=735.747 E(ANGL)=404.195 | | E(DIHE)=2248.825 E(IMPR)=99.891 E(VDW )=1568.971 E(ELEC)=-22074.570 | | E(HARM)=0.000 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=35.228 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.105 E(kin)=26.954 temperature=1.888 | | Etotal =88.741 grad(E)=0.488 E(BOND)=16.109 E(ANGL)=17.478 | | E(DIHE)=3.161 E(IMPR)=4.634 E(VDW )=67.594 E(ELEC)=120.341 | | E(HARM)=0.000 E(CDIH)=0.620 E(NCS )=0.000 E(NOE )=2.046 | | 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 654276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16295.976 E(kin)=711.289 temperature=49.817 | | Etotal =-17007.265 grad(E)=11.244 E(BOND)=731.123 E(ANGL)=417.741 | | E(DIHE)=2239.186 E(IMPR)=96.228 E(VDW )=1559.887 E(ELEC)=-22087.893 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=34.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16307.312 E(kin)=712.114 temperature=49.875 | | Etotal =-17019.425 grad(E)=11.003 E(BOND)=728.012 E(ANGL)=396.497 | | E(DIHE)=2246.656 E(IMPR)=96.279 E(VDW )=1572.247 E(ELEC)=-22097.608 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=35.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.764 E(kin)=5.248 temperature=0.368 | | Etotal =7.588 grad(E)=0.105 E(BOND)=13.242 E(ANGL)=7.295 | | E(DIHE)=3.256 E(IMPR)=2.959 E(VDW )=16.696 E(ELEC)=21.182 | | E(HARM)=0.000 E(CDIH)=0.721 E(NCS )=0.000 E(NOE )=1.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16262.739 E(kin)=726.279 temperature=50.867 | | Etotal =-16989.018 grad(E)=11.158 E(BOND)=733.814 E(ANGL)=402.271 | | E(DIHE)=2248.282 E(IMPR)=98.988 E(VDW )=1569.790 E(ELEC)=-22080.330 | | E(HARM)=0.000 E(CDIH)=2.833 E(NCS )=0.000 E(NOE )=35.334 | | 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 200 steps ----------------------- | E(kin)+E(total)=99.631 E(kin)=24.873 temperature=1.742 | | Etotal =78.923 grad(E)=0.435 E(BOND)=15.801 E(ANGL)=15.922 | | E(DIHE)=3.321 E(IMPR)=4.554 E(VDW )=59.147 E(ELEC)=105.229 | | E(HARM)=0.000 E(CDIH)=0.647 E(NCS )=0.000 E(NOE )=1.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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 4790 SELRPN: 779 atoms have been selected out of 4790 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 4790 SELRPN: 779 atoms have been selected out of 4790 SELRPN: 779 atoms have been selected out of 4790 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 SELRPN: 4790 atoms have been selected out of 4790 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 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 SELRPN: 11 atoms have been selected out of 4790 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 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 SELRPN: 9 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 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 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 SELRPN: 6 atoms have been selected out of 4790 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 96 atoms have been selected out of 4790 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 SELRPN: 101 atoms have been selected out of 4790 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4790 atoms have been selected out of 4790 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= 14370 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 velocity [A/ps] : -0.00419 0.00284 -0.01498 ang. mom. [amu A/ps] : 12409.06969 -15681.89319 11274.59104 kin. ener. [Kcal/mol] : 0.07157 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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)=-16650.772 E(kin)=356.493 temperature=24.968 | | Etotal =-17007.265 grad(E)=11.244 E(BOND)=731.123 E(ANGL)=417.741 | | E(DIHE)=2239.186 E(IMPR)=96.228 E(VDW )=1559.887 E(ELEC)=-22087.893 | | E(HARM)=0.000 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=34.871 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17027.627 E(kin)=374.805 temperature=26.251 | | Etotal =-17402.432 grad(E)=7.844 E(BOND)=636.134 E(ANGL)=326.355 | | E(DIHE)=2242.219 E(IMPR)=82.207 E(VDW )=1615.311 E(ELEC)=-22340.719 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=33.819 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16894.813 E(kin)=403.014 temperature=28.226 | | Etotal =-17297.828 grad(E)=8.539 E(BOND)=655.437 E(ANGL)=339.986 | | E(DIHE)=2239.248 E(IMPR)=85.284 E(VDW )=1568.519 E(ELEC)=-22223.213 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=34.344 | | 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)=115.314 E(kin)=27.962 temperature=1.958 | | Etotal =93.256 grad(E)=0.700 E(BOND)=14.719 E(ANGL)=18.197 | | E(DIHE)=1.054 E(IMPR)=3.600 E(VDW )=23.028 E(ELEC)=80.932 | | E(HARM)=0.000 E(CDIH)=0.481 E(NCS )=0.000 E(NOE )=1.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17078.263 E(kin)=359.790 temperature=25.199 | | Etotal =-17438.052 grad(E)=7.400 E(BOND)=639.604 E(ANGL)=315.577 | | E(DIHE)=2244.701 E(IMPR)=76.842 E(VDW )=1678.576 E(ELEC)=-22429.125 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=33.976 | | 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)=-17059.582 E(kin)=362.639 temperature=25.398 | | Etotal =-17422.220 grad(E)=7.710 E(BOND)=643.537 E(ANGL)=322.062 | | E(DIHE)=2242.410 E(IMPR)=81.784 E(VDW )=1662.525 E(ELEC)=-22410.489 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=33.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.650 E(kin)=8.284 temperature=0.580 | | Etotal =13.712 grad(E)=0.278 E(BOND)=7.649 E(ANGL)=6.842 | | E(DIHE)=1.801 E(IMPR)=3.160 E(VDW )=18.418 E(ELEC)=25.460 | | E(HARM)=0.000 E(CDIH)=0.392 E(NCS )=0.000 E(NOE )=0.538 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16977.198 E(kin)=382.826 temperature=26.812 | | Etotal =-17360.024 grad(E)=8.124 E(BOND)=649.487 E(ANGL)=331.024 | | E(DIHE)=2240.829 E(IMPR)=83.534 E(VDW )=1615.522 E(ELEC)=-22316.851 | | E(HARM)=0.000 E(CDIH)=2.565 E(NCS )=0.000 E(NOE )=33.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.314 E(kin)=28.858 temperature=2.021 | | Etotal =91.163 grad(E)=0.675 E(BOND)=13.152 E(ANGL)=16.410 | | E(DIHE)=2.163 E(IMPR)=3.813 E(VDW )=51.420 E(ELEC)=111.208 | | E(HARM)=0.000 E(CDIH)=0.439 E(NCS )=0.000 E(NOE )=1.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17069.190 E(kin)=362.145 temperature=25.364 | | Etotal =-17431.334 grad(E)=7.544 E(BOND)=634.248 E(ANGL)=324.784 | | E(DIHE)=2245.574 E(IMPR)=79.014 E(VDW )=1615.922 E(ELEC)=-22362.972 | | E(HARM)=0.000 E(CDIH)=1.472 E(NCS )=0.000 E(NOE )=30.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17075.702 E(kin)=356.032 temperature=24.936 | | Etotal =-17431.734 grad(E)=7.631 E(BOND)=643.155 E(ANGL)=318.530 | | E(DIHE)=2245.640 E(IMPR)=81.313 E(VDW )=1664.087 E(ELEC)=-22419.769 | | E(HARM)=0.000 E(CDIH)=2.199 E(NCS )=0.000 E(NOE )=33.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.812 E(kin)=5.680 temperature=0.398 | | Etotal =6.698 grad(E)=0.217 E(BOND)=6.103 E(ANGL)=4.849 | | E(DIHE)=1.225 E(IMPR)=2.403 E(VDW )=17.271 E(ELEC)=22.288 | | E(HARM)=0.000 E(CDIH)=0.431 E(NCS )=0.000 E(NOE )=1.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17010.032 E(kin)=373.895 temperature=26.187 | | Etotal =-17383.927 grad(E)=7.960 E(BOND)=647.376 E(ANGL)=326.859 | | E(DIHE)=2242.433 E(IMPR)=82.793 E(VDW )=1631.710 E(ELEC)=-22351.157 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=33.614 | | 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 150 steps ----------------------- | E(kin)+E(total)=105.727 E(kin)=26.935 temperature=1.886 | | Etotal =81.842 grad(E)=0.611 E(BOND)=11.690 E(ANGL)=14.901 | | E(DIHE)=2.960 E(IMPR)=3.565 E(VDW )=48.849 E(ELEC)=103.751 | | E(HARM)=0.000 E(CDIH)=0.469 E(NCS )=0.000 E(NOE )=1.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17047.344 E(kin)=346.938 temperature=24.299 | | Etotal =-17394.281 grad(E)=8.014 E(BOND)=648.794 E(ANGL)=336.246 | | E(DIHE)=2242.534 E(IMPR)=80.637 E(VDW )=1608.707 E(ELEC)=-22346.966 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=34.532 | | 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)=-17061.780 E(kin)=354.103 temperature=24.801 | | Etotal =-17415.883 grad(E)=7.705 E(BOND)=640.677 E(ANGL)=326.452 | | E(DIHE)=2243.190 E(IMPR)=80.510 E(VDW )=1594.556 E(ELEC)=-22337.073 | | E(HARM)=0.000 E(CDIH)=2.000 E(NCS )=0.000 E(NOE )=33.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.313 E(kin)=3.854 temperature=0.270 | | Etotal =8.641 grad(E)=0.141 E(BOND)=5.374 E(ANGL)=4.344 | | E(DIHE)=1.500 E(IMPR)=1.663 E(VDW )=7.642 E(ELEC)=12.403 | | E(HARM)=0.000 E(CDIH)=0.351 E(NCS )=0.000 E(NOE )=1.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17022.969 E(kin)=368.947 temperature=25.840 | | Etotal =-17391.916 grad(E)=7.896 E(BOND)=645.702 E(ANGL)=326.758 | | E(DIHE)=2242.622 E(IMPR)=82.222 E(VDW )=1622.422 E(ELEC)=-22347.636 | | E(HARM)=0.000 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=33.662 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.317 E(kin)=24.926 temperature=1.746 | | Etotal =72.345 grad(E)=0.545 E(BOND)=10.868 E(ANGL)=13.088 | | E(DIHE)=2.691 E(IMPR)=3.347 E(VDW )=45.421 E(ELEC)=90.271 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.53005 7.99899 17.29936 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= 14370 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17394.281 grad(E)=8.014 E(BOND)=648.794 E(ANGL)=336.246 | | E(DIHE)=2242.534 E(IMPR)=80.637 E(VDW )=1608.707 E(ELEC)=-22346.966 | | E(HARM)=0.000 E(CDIH)=1.234 E(NCS )=0.000 E(NOE )=34.532 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17402.152 grad(E)=7.729 E(BOND)=645.125 E(ANGL)=332.679 | | E(DIHE)=2242.523 E(IMPR)=80.169 E(VDW )=1608.586 E(ELEC)=-22347.003 | | E(HARM)=0.000 E(CDIH)=1.242 E(NCS )=0.000 E(NOE )=34.525 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17460.077 grad(E)=5.330 E(BOND)=617.171 E(ANGL)=307.310 | | E(DIHE)=2242.468 E(IMPR)=76.906 E(VDW )=1607.595 E(ELEC)=-22347.332 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=34.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-17506.201 grad(E)=3.888 E(BOND)=588.661 E(ANGL)=292.857 | | E(DIHE)=2242.586 E(IMPR)=75.494 E(VDW )=1606.175 E(ELEC)=-22348.010 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=34.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17531.421 grad(E)=4.724 E(BOND)=569.531 E(ANGL)=285.152 | | E(DIHE)=2242.813 E(IMPR)=79.055 E(VDW )=1604.540 E(ELEC)=-22348.305 | | E(HARM)=0.000 E(CDIH)=1.511 E(NCS )=0.000 E(NOE )=34.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-17531.467 grad(E)=4.529 E(BOND)=570.033 E(ANGL)=285.390 | | E(DIHE)=2242.798 E(IMPR)=78.203 E(VDW )=1604.602 E(ELEC)=-22348.293 | | E(HARM)=0.000 E(CDIH)=1.516 E(NCS )=0.000 E(NOE )=34.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-17555.647 grad(E)=2.876 E(BOND)=561.982 E(ANGL)=278.705 | | E(DIHE)=2242.603 E(IMPR)=72.341 E(VDW )=1602.669 E(ELEC)=-22349.479 | | E(HARM)=0.000 E(CDIH)=1.356 E(NCS )=0.000 E(NOE )=34.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-17555.693 grad(E)=2.750 E(BOND)=561.928 E(ANGL)=278.809 | | E(DIHE)=2242.608 E(IMPR)=72.110 E(VDW )=1602.740 E(ELEC)=-22349.430 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=34.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-17565.155 grad(E)=2.497 E(BOND)=559.525 E(ANGL)=276.267 | | E(DIHE)=2242.076 E(IMPR)=71.403 E(VDW )=1601.369 E(ELEC)=-22351.231 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=34.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-17565.188 grad(E)=2.650 E(BOND)=559.449 E(ANGL)=276.151 | | E(DIHE)=2242.048 E(IMPR)=71.792 E(VDW )=1601.286 E(ELEC)=-22351.346 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=34.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17577.883 grad(E)=1.936 E(BOND)=556.936 E(ANGL)=273.132 | | E(DIHE)=2241.960 E(IMPR)=70.056 E(VDW )=1599.308 E(ELEC)=-22354.600 | | E(HARM)=0.000 E(CDIH)=1.460 E(NCS )=0.000 E(NOE )=33.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-17580.922 grad(E)=2.762 E(BOND)=557.253 E(ANGL)=272.096 | | E(DIHE)=2241.959 E(IMPR)=71.761 E(VDW )=1597.867 E(ELEC)=-22357.148 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=33.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-17594.927 grad(E)=2.742 E(BOND)=558.290 E(ANGL)=269.423 | | E(DIHE)=2242.759 E(IMPR)=71.110 E(VDW )=1593.848 E(ELEC)=-22365.214 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=33.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17595.097 grad(E)=2.457 E(BOND)=557.817 E(ANGL)=269.438 | | E(DIHE)=2242.638 E(IMPR)=70.329 E(VDW )=1594.212 E(ELEC)=-22364.422 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=33.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17605.549 grad(E)=3.100 E(BOND)=558.708 E(ANGL)=267.725 | | E(DIHE)=2242.545 E(IMPR)=71.597 E(VDW )=1590.957 E(ELEC)=-22371.759 | | E(HARM)=0.000 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=33.449 | | E(COUP)=0.000 E(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 =-17605.599 grad(E)=2.895 E(BOND)=558.474 E(ANGL)=267.738 | | E(DIHE)=2242.548 E(IMPR)=71.089 E(VDW )=1591.152 E(ELEC)=-22371.287 | | E(HARM)=0.000 E(CDIH)=1.235 E(NCS )=0.000 E(NOE )=33.453 | | E(COUP)=0.000 E(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 =-17618.014 grad(E)=2.084 E(BOND)=560.555 E(ANGL)=266.468 | | E(DIHE)=2242.120 E(IMPR)=68.796 E(VDW )=1588.470 E(ELEC)=-22379.101 | | E(HARM)=0.000 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=33.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-17618.439 grad(E)=2.466 E(BOND)=561.593 E(ANGL)=266.541 | | E(DIHE)=2242.057 E(IMPR)=69.577 E(VDW )=1587.940 E(ELEC)=-22380.832 | | E(HARM)=0.000 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=33.391 | | 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= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =-17632.067 grad(E)=1.663 E(BOND)=559.841 E(ANGL)=264.432 | | E(DIHE)=2242.263 E(IMPR)=68.309 E(VDW )=1586.886 E(ELEC)=-22388.594 | | E(HARM)=0.000 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=33.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =-17635.790 grad(E)=2.252 E(BOND)=561.326 E(ANGL)=264.938 | | E(DIHE)=2242.549 E(IMPR)=69.329 E(VDW )=1586.336 E(ELEC)=-22395.258 | | E(HARM)=0.000 E(CDIH)=1.710 E(NCS )=0.000 E(NOE )=33.280 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-17646.684 grad(E)=2.844 E(BOND)=562.008 E(ANGL)=264.670 | | E(DIHE)=2242.735 E(IMPR)=70.331 E(VDW )=1586.542 E(ELEC)=-22407.538 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=33.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17647.392 grad(E)=2.237 E(BOND)=560.879 E(ANGL)=264.264 | | E(DIHE)=2242.675 E(IMPR)=68.871 E(VDW )=1586.398 E(ELEC)=-22405.111 | | E(HARM)=0.000 E(CDIH)=1.413 E(NCS )=0.000 E(NOE )=33.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0003 ----------------------- | Etotal =-17646.419 grad(E)=4.481 E(BOND)=564.985 E(ANGL)=263.744 | | E(DIHE)=2241.740 E(IMPR)=75.906 E(VDW )=1587.069 E(ELEC)=-22414.227 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=33.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-17652.886 grad(E)=1.806 E(BOND)=561.637 E(ANGL)=263.363 | | E(DIHE)=2242.205 E(IMPR)=68.303 E(VDW )=1586.608 E(ELEC)=-22409.489 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=33.162 | | 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= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-17657.706 grad(E)=1.315 E(BOND)=561.294 E(ANGL)=262.122 | | E(DIHE)=2241.721 E(IMPR)=67.927 E(VDW )=1586.725 E(ELEC)=-22411.961 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=33.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17658.368 grad(E)=1.771 E(BOND)=561.567 E(ANGL)=261.736 | | E(DIHE)=2241.484 E(IMPR)=68.828 E(VDW )=1586.830 E(ELEC)=-22413.276 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=33.033 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17664.342 grad(E)=1.933 E(BOND)=560.146 E(ANGL)=260.380 | | E(DIHE)=2241.487 E(IMPR)=68.750 E(VDW )=1587.299 E(ELEC)=-22416.856 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=32.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17664.450 grad(E)=2.213 E(BOND)=560.096 E(ANGL)=260.288 | | E(DIHE)=2241.491 E(IMPR)=69.235 E(VDW )=1587.392 E(ELEC)=-22417.405 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=32.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17671.694 grad(E)=1.589 E(BOND)=558.614 E(ANGL)=260.037 | | E(DIHE)=2241.476 E(IMPR)=67.823 E(VDW )=1588.156 E(ELEC)=-22422.154 | | E(HARM)=0.000 E(CDIH)=1.647 E(NCS )=0.000 E(NOE )=32.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17671.968 grad(E)=1.892 E(BOND)=558.594 E(ANGL)=260.207 | | E(DIHE)=2241.483 E(IMPR)=68.297 E(VDW )=1588.386 E(ELEC)=-22423.270 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=32.675 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17677.885 grad(E)=1.770 E(BOND)=557.385 E(ANGL)=259.931 | | E(DIHE)=2240.720 E(IMPR)=68.683 E(VDW )=1589.303 E(ELEC)=-22428.142 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=32.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-17677.919 grad(E)=1.909 E(BOND)=557.405 E(ANGL)=259.973 | | E(DIHE)=2240.661 E(IMPR)=68.960 E(VDW )=1589.391 E(ELEC)=-22428.540 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=32.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17681.699 grad(E)=1.908 E(BOND)=558.336 E(ANGL)=259.523 | | E(DIHE)=2240.010 E(IMPR)=69.193 E(VDW )=1590.603 E(ELEC)=-22433.658 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=32.710 | | 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= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17682.279 grad(E)=1.303 E(BOND)=557.719 E(ANGL)=259.415 | | E(DIHE)=2240.176 E(IMPR)=68.187 E(VDW )=1590.243 E(ELEC)=-22432.293 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=32.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17685.556 grad(E)=0.972 E(BOND)=557.240 E(ANGL)=258.269 | | E(DIHE)=2240.221 E(IMPR)=67.795 E(VDW )=1590.489 E(ELEC)=-22433.933 | | E(HARM)=0.000 E(CDIH)=1.630 E(NCS )=0.000 E(NOE )=32.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0003 ----------------------- | Etotal =-17687.494 grad(E)=1.432 E(BOND)=557.539 E(ANGL)=257.210 | | E(DIHE)=2240.357 E(IMPR)=68.334 E(VDW )=1590.967 E(ELEC)=-22436.485 | | E(HARM)=0.000 E(CDIH)=1.781 E(NCS )=0.000 E(NOE )=32.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-17693.471 grad(E)=1.377 E(BOND)=557.529 E(ANGL)=257.125 | | E(DIHE)=2239.978 E(IMPR)=68.245 E(VDW )=1591.817 E(ELEC)=-22442.679 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=32.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17693.601 grad(E)=1.594 E(BOND)=557.802 E(ANGL)=257.303 | | E(DIHE)=2239.935 E(IMPR)=68.584 E(VDW )=1591.996 E(ELEC)=-22443.733 | | E(HARM)=0.000 E(CDIH)=1.522 E(NCS )=0.000 E(NOE )=32.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-17696.041 grad(E)=2.761 E(BOND)=560.067 E(ANGL)=257.959 | | E(DIHE)=2240.044 E(IMPR)=70.943 E(VDW )=1593.467 E(ELEC)=-22453.245 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=33.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-17697.417 grad(E)=1.618 E(BOND)=558.817 E(ANGL)=257.442 | | E(DIHE)=2239.983 E(IMPR)=68.542 E(VDW )=1592.859 E(ELEC)=-22449.687 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=33.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17701.473 grad(E)=1.334 E(BOND)=560.128 E(ANGL)=257.022 | | E(DIHE)=2240.066 E(IMPR)=68.401 E(VDW )=1593.842 E(ELEC)=-22455.820 | | E(HARM)=0.000 E(CDIH)=1.621 E(NCS )=0.000 E(NOE )=33.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-17701.489 grad(E)=1.420 E(BOND)=560.279 E(ANGL)=257.035 | | E(DIHE)=2240.076 E(IMPR)=68.529 E(VDW )=1593.915 E(ELEC)=-22456.230 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=33.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.936 grad(E)=1.344 E(BOND)=560.565 E(ANGL)=256.869 | | E(DIHE)=2239.471 E(IMPR)=68.429 E(VDW )=1594.646 E(ELEC)=-22459.969 | | E(HARM)=0.000 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=33.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-17704.973 grad(E)=1.487 E(BOND)=560.676 E(ANGL)=256.903 | | E(DIHE)=2239.410 E(IMPR)=68.621 E(VDW )=1594.738 E(ELEC)=-22460.392 | | E(HARM)=0.000 E(CDIH)=1.751 E(NCS )=0.000 E(NOE )=33.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.273 grad(E)=1.484 E(BOND)=560.816 E(ANGL)=256.646 | | E(DIHE)=2238.968 E(IMPR)=68.411 E(VDW )=1595.602 E(ELEC)=-22463.744 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-17708.282 grad(E)=1.408 E(BOND)=560.770 E(ANGL)=256.636 | | E(DIHE)=2238.987 E(IMPR)=68.318 E(VDW )=1595.554 E(ELEC)=-22463.578 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=33.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.621 grad(E)=1.209 E(BOND)=561.085 E(ANGL)=256.122 | | E(DIHE)=2239.006 E(IMPR)=67.907 E(VDW )=1596.391 E(ELEC)=-22467.038 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=33.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17711.679 grad(E)=1.373 E(BOND)=561.247 E(ANGL)=256.118 | | E(DIHE)=2239.018 E(IMPR)=68.073 E(VDW )=1596.528 E(ELEC)=-22467.554 | | E(HARM)=0.000 E(CDIH)=1.604 E(NCS )=0.000 E(NOE )=33.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.793 grad(E)=1.823 E(BOND)=562.350 E(ANGL)=256.068 | | E(DIHE)=2238.896 E(IMPR)=68.727 E(VDW )=1597.679 E(ELEC)=-22472.351 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=33.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17714.084 grad(E)=1.306 E(BOND)=561.934 E(ANGL)=255.987 | | E(DIHE)=2238.921 E(IMPR)=67.977 E(VDW )=1597.366 E(ELEC)=-22471.117 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=33.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17717.192 grad(E)=0.872 E(BOND)=562.126 E(ANGL)=255.857 | | E(DIHE)=2238.656 E(IMPR)=67.458 E(VDW )=1598.253 E(ELEC)=-22474.391 | | E(HARM)=0.000 E(CDIH)=1.641 E(NCS )=0.000 E(NOE )=33.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17717.902 grad(E)=1.168 E(BOND)=562.815 E(ANGL)=256.119 | | E(DIHE)=2238.500 E(IMPR)=67.679 E(VDW )=1598.979 E(ELEC)=-22476.860 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=33.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17721.622 grad(E)=0.952 E(BOND)=560.817 E(ANGL)=255.432 | | E(DIHE)=2238.655 E(IMPR)=67.451 E(VDW )=1600.646 E(ELEC)=-22479.203 | | E(HARM)=0.000 E(CDIH)=1.625 E(NCS )=0.000 E(NOE )=32.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17721.809 grad(E)=1.174 E(BOND)=560.555 E(ANGL)=255.447 | | E(DIHE)=2238.720 E(IMPR)=67.666 E(VDW )=1601.143 E(ELEC)=-22479.854 | | E(HARM)=0.000 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=32.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0004 ----------------------- | Etotal =-17722.422 grad(E)=2.441 E(BOND)=558.934 E(ANGL)=255.216 | | E(DIHE)=2238.669 E(IMPR)=69.805 E(VDW )=1603.451 E(ELEC)=-22482.710 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=32.627 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-17723.928 grad(E)=1.211 E(BOND)=559.335 E(ANGL)=255.098 | | E(DIHE)=2238.676 E(IMPR)=67.668 E(VDW )=1602.359 E(ELEC)=-22481.409 | | E(HARM)=0.000 E(CDIH)=1.596 E(NCS )=0.000 E(NOE )=32.749 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17725.983 grad(E)=1.013 E(BOND)=559.036 E(ANGL)=254.908 | | E(DIHE)=2238.634 E(IMPR)=67.431 E(VDW )=1603.600 E(ELEC)=-22483.819 | | E(HARM)=0.000 E(CDIH)=1.618 E(NCS )=0.000 E(NOE )=32.608 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17725.985 grad(E)=0.982 E(BOND)=559.029 E(ANGL)=254.904 | | E(DIHE)=2238.635 E(IMPR)=67.404 E(VDW )=1603.562 E(ELEC)=-22483.748 | | E(HARM)=0.000 E(CDIH)=1.617 E(NCS )=0.000 E(NOE )=32.612 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17727.794 grad(E)=0.763 E(BOND)=559.510 E(ANGL)=254.592 | | E(DIHE)=2238.705 E(IMPR)=67.293 E(VDW )=1604.400 E(ELEC)=-22486.435 | | E(HARM)=0.000 E(CDIH)=1.628 E(NCS )=0.000 E(NOE )=32.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17728.025 grad(E)=1.036 E(BOND)=559.931 E(ANGL)=254.556 | | E(DIHE)=2238.753 E(IMPR)=67.590 E(VDW )=1604.840 E(ELEC)=-22487.795 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=32.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17729.618 grad(E)=1.391 E(BOND)=560.810 E(ANGL)=254.549 | | E(DIHE)=2238.869 E(IMPR)=68.202 E(VDW )=1606.238 E(ELEC)=-22492.178 | | E(HARM)=0.000 E(CDIH)=1.607 E(NCS )=0.000 E(NOE )=32.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17729.698 grad(E)=1.126 E(BOND)=560.586 E(ANGL)=254.504 | | E(DIHE)=2238.846 E(IMPR)=67.850 E(VDW )=1605.980 E(ELEC)=-22491.391 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=32.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17731.781 grad(E)=0.875 E(BOND)=560.824 E(ANGL)=254.482 | | E(DIHE)=2238.906 E(IMPR)=67.514 E(VDW )=1607.191 E(ELEC)=-22494.464 | | E(HARM)=0.000 E(CDIH)=1.595 E(NCS )=0.000 E(NOE )=32.171 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17731.914 grad(E)=1.100 E(BOND)=561.043 E(ANGL)=254.567 | | E(DIHE)=2238.933 E(IMPR)=67.687 E(VDW )=1607.600 E(ELEC)=-22495.461 | | E(HARM)=0.000 E(CDIH)=1.592 E(NCS )=0.000 E(NOE )=32.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17733.316 grad(E)=1.453 E(BOND)=561.020 E(ANGL)=254.286 | | E(DIHE)=2238.917 E(IMPR)=68.228 E(VDW )=1609.090 E(ELEC)=-22498.513 | | E(HARM)=0.000 E(CDIH)=1.648 E(NCS )=0.000 E(NOE )=32.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17733.494 grad(E)=1.053 E(BOND)=560.941 E(ANGL)=254.289 | | E(DIHE)=2238.918 E(IMPR)=67.733 E(VDW )=1608.705 E(ELEC)=-22497.747 | | E(HARM)=0.000 E(CDIH)=1.632 E(NCS )=0.000 E(NOE )=32.035 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17735.389 grad(E)=0.661 E(BOND)=560.799 E(ANGL)=253.748 | | E(DIHE)=2238.778 E(IMPR)=67.622 E(VDW )=1609.698 E(ELEC)=-22499.720 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=32.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-17735.584 grad(E)=0.832 E(BOND)=560.946 E(ANGL)=253.647 | | E(DIHE)=2238.723 E(IMPR)=67.830 E(VDW )=1610.154 E(ELEC)=-22500.585 | | E(HARM)=0.000 E(CDIH)=1.697 E(NCS )=0.000 E(NOE )=32.005 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-17737.451 grad(E)=0.620 E(BOND)=560.951 E(ANGL)=253.661 | | E(DIHE)=2238.740 E(IMPR)=67.535 E(VDW )=1611.220 E(ELEC)=-22503.204 | | E(HARM)=0.000 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=32.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0002 ----------------------- | Etotal =-17737.890 grad(E)=0.890 E(BOND)=561.346 E(ANGL)=253.936 | | E(DIHE)=2238.765 E(IMPR)=67.578 E(VDW )=1612.083 E(ELEC)=-22505.227 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=32.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0004 ----------------------- | Etotal =-17739.118 grad(E)=1.645 E(BOND)=561.753 E(ANGL)=253.978 | | E(DIHE)=2238.720 E(IMPR)=68.524 E(VDW )=1614.222 E(ELEC)=-22510.152 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=32.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= -0.0001 ----------------------- | Etotal =-17739.462 grad(E)=1.085 E(BOND)=561.471 E(ANGL)=253.864 | | E(DIHE)=2238.730 E(IMPR)=67.770 E(VDW )=1613.521 E(ELEC)=-22508.585 | | E(HARM)=0.000 E(CDIH)=1.557 E(NCS )=0.000 E(NOE )=32.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17741.032 grad(E)=0.881 E(BOND)=561.559 E(ANGL)=253.532 | | E(DIHE)=2238.733 E(IMPR)=67.571 E(VDW )=1615.110 E(ELEC)=-22511.552 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=32.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17741.032 grad(E)=0.879 E(BOND)=561.559 E(ANGL)=253.532 | | E(DIHE)=2238.733 E(IMPR)=67.570 E(VDW )=1615.108 E(ELEC)=-22511.549 | | E(HARM)=0.000 E(CDIH)=1.620 E(NCS )=0.000 E(NOE )=32.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17742.425 grad(E)=0.700 E(BOND)=561.020 E(ANGL)=252.926 | | E(DIHE)=2238.769 E(IMPR)=67.466 E(VDW )=1616.227 E(ELEC)=-22512.992 | | E(HARM)=0.000 E(CDIH)=1.590 E(NCS )=0.000 E(NOE )=32.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17742.621 grad(E)=0.968 E(BOND)=560.855 E(ANGL)=252.685 | | E(DIHE)=2238.792 E(IMPR)=67.731 E(VDW )=1616.848 E(ELEC)=-22513.770 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=32.664 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-17743.918 grad(E)=1.057 E(BOND)=560.352 E(ANGL)=252.024 | | E(DIHE)=2238.860 E(IMPR)=67.889 E(VDW )=1618.767 E(ELEC)=-22516.254 | | E(HARM)=0.000 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=32.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17743.963 grad(E)=0.881 E(BOND)=560.375 E(ANGL)=252.092 | | E(DIHE)=2238.848 E(IMPR)=67.719 E(VDW )=1618.463 E(ELEC)=-22515.870 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=32.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17745.174 grad(E)=0.789 E(BOND)=560.251 E(ANGL)=251.823 | | E(DIHE)=2238.896 E(IMPR)=67.679 E(VDW )=1619.953 E(ELEC)=-22518.363 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=33.090 | | 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= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17745.184 grad(E)=0.864 E(BOND)=560.261 E(ANGL)=251.811 | | E(DIHE)=2238.901 E(IMPR)=67.746 E(VDW )=1620.107 E(ELEC)=-22518.616 | | E(HARM)=0.000 E(CDIH)=1.498 E(NCS )=0.000 E(NOE )=33.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17746.301 grad(E)=0.916 E(BOND)=560.503 E(ANGL)=251.706 | | E(DIHE)=2238.983 E(IMPR)=67.765 E(VDW )=1621.822 E(ELEC)=-22521.890 | | E(HARM)=0.000 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=33.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17746.304 grad(E)=0.867 E(BOND)=560.478 E(ANGL)=251.702 | | E(DIHE)=2238.978 E(IMPR)=67.728 E(VDW )=1621.732 E(ELEC)=-22521.722 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=33.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17747.499 grad(E)=0.702 E(BOND)=560.759 E(ANGL)=251.561 | | E(DIHE)=2239.056 E(IMPR)=67.576 E(VDW )=1623.411 E(ELEC)=-22524.800 | | E(HARM)=0.000 E(CDIH)=1.599 E(NCS )=0.000 E(NOE )=33.340 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17747.504 grad(E)=0.750 E(BOND)=560.797 E(ANGL)=251.562 | | E(DIHE)=2239.062 E(IMPR)=67.613 E(VDW )=1623.533 E(ELEC)=-22525.020 | | E(HARM)=0.000 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=33.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17748.818 grad(E)=0.533 E(BOND)=560.629 E(ANGL)=251.193 | | E(DIHE)=2239.001 E(IMPR)=67.407 E(VDW )=1624.953 E(ELEC)=-22526.926 | | E(HARM)=0.000 E(CDIH)=1.560 E(NCS )=0.000 E(NOE )=33.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0002 ----------------------- | Etotal =-17749.181 grad(E)=0.753 E(BOND)=560.773 E(ANGL)=251.081 | | E(DIHE)=2238.956 E(IMPR)=67.459 E(VDW )=1626.218 E(ELEC)=-22528.583 | | E(HARM)=0.000 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=33.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0004 ----------------------- | Etotal =-17750.363 grad(E)=1.255 E(BOND)=561.255 E(ANGL)=250.814 | | E(DIHE)=2239.091 E(IMPR)=67.654 E(VDW )=1629.047 E(ELEC)=-22533.121 | | E(HARM)=0.000 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=33.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17750.476 grad(E)=0.953 E(BOND)=561.053 E(ANGL)=250.811 | | E(DIHE)=2239.057 E(IMPR)=67.403 E(VDW )=1628.390 E(ELEC)=-22532.087 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=33.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17751.486 grad(E)=0.906 E(BOND)=561.820 E(ANGL)=251.097 | | E(DIHE)=2239.050 E(IMPR)=67.171 E(VDW )=1630.597 E(ELEC)=-22536.139 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=33.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17751.537 grad(E)=0.723 E(BOND)=561.633 E(ANGL)=251.013 | | E(DIHE)=2239.050 E(IMPR)=67.070 E(VDW )=1630.193 E(ELEC)=-22535.409 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=33.303 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17752.470 grad(E)=0.526 E(BOND)=561.783 E(ANGL)=251.150 | | E(DIHE)=2238.961 E(IMPR)=66.924 E(VDW )=1631.245 E(ELEC)=-22537.422 | | E(HARM)=0.000 E(CDIH)=1.611 E(NCS )=0.000 E(NOE )=33.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0002 ----------------------- | Etotal =-17752.822 grad(E)=0.766 E(BOND)=562.161 E(ANGL)=251.429 | | E(DIHE)=2238.870 E(IMPR)=67.058 E(VDW )=1632.420 E(ELEC)=-22539.632 | | E(HARM)=0.000 E(CDIH)=1.619 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17753.489 grad(E)=1.264 E(BOND)=562.398 E(ANGL)=251.174 | | E(DIHE)=2238.905 E(IMPR)=67.694 E(VDW )=1634.622 E(ELEC)=-22543.027 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=33.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17753.689 grad(E)=0.817 E(BOND)=562.247 E(ANGL)=251.211 | | E(DIHE)=2238.891 E(IMPR)=67.205 E(VDW )=1633.899 E(ELEC)=-22541.927 | | E(HARM)=0.000 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=33.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17754.702 grad(E)=0.659 E(BOND)=562.091 E(ANGL)=250.673 | | E(DIHE)=2238.970 E(IMPR)=67.422 E(VDW )=1635.306 E(ELEC)=-22543.842 | | E(HARM)=0.000 E(CDIH)=1.547 E(NCS )=0.000 E(NOE )=33.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17754.732 grad(E)=0.774 E(BOND)=562.098 E(ANGL)=250.592 | | E(DIHE)=2238.987 E(IMPR)=67.567 E(VDW )=1635.593 E(ELEC)=-22544.226 | | E(HARM)=0.000 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=33.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17755.737 grad(E)=0.770 E(BOND)=561.938 E(ANGL)=250.389 | | E(DIHE)=2238.955 E(IMPR)=67.884 E(VDW )=1637.009 E(ELEC)=-22546.491 | | E(HARM)=0.000 E(CDIH)=1.570 E(NCS )=0.000 E(NOE )=33.009 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17755.744 grad(E)=0.835 E(BOND)=561.941 E(ANGL)=250.382 | | E(DIHE)=2238.952 E(IMPR)=67.961 E(VDW )=1637.135 E(ELEC)=-22546.689 | | E(HARM)=0.000 E(CDIH)=1.573 E(NCS )=0.000 E(NOE )=33.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17756.879 grad(E)=0.622 E(BOND)=561.982 E(ANGL)=250.664 | | E(DIHE)=2238.876 E(IMPR)=67.992 E(VDW )=1638.764 E(ELEC)=-22549.651 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=32.871 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17756.896 grad(E)=0.699 E(BOND)=562.019 E(ANGL)=250.726 | | E(DIHE)=2238.867 E(IMPR)=68.074 E(VDW )=1638.992 E(ELEC)=-22550.058 | | E(HARM)=0.000 E(CDIH)=1.631 E(NCS )=0.000 E(NOE )=32.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17757.986 grad(E)=0.469 E(BOND)=562.001 E(ANGL)=251.068 | | E(DIHE)=2238.983 E(IMPR)=67.793 E(VDW )=1640.518 E(ELEC)=-22552.741 | | E(HARM)=0.000 E(CDIH)=1.639 E(NCS )=0.000 E(NOE )=32.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17758.146 grad(E)=0.616 E(BOND)=562.146 E(ANGL)=251.359 | | E(DIHE)=2239.055 E(IMPR)=67.798 E(VDW )=1641.384 E(ELEC)=-22554.236 | | E(HARM)=0.000 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=32.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-17759.184 grad(E)=0.660 E(BOND)=561.959 E(ANGL)=251.513 | | E(DIHE)=2238.998 E(IMPR)=67.476 E(VDW )=1643.270 E(ELEC)=-22556.637 | | E(HARM)=0.000 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=32.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17759.189 grad(E)=0.704 E(BOND)=561.969 E(ANGL)=251.538 | | E(DIHE)=2238.995 E(IMPR)=67.480 E(VDW )=1643.402 E(ELEC)=-22556.804 | | E(HARM)=0.000 E(CDIH)=1.636 E(NCS )=0.000 E(NOE )=32.595 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17759.617 grad(E)=1.225 E(BOND)=562.029 E(ANGL)=251.242 | | E(DIHE)=2239.075 E(IMPR)=67.572 E(VDW )=1645.496 E(ELEC)=-22559.231 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=32.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17759.845 grad(E)=0.726 E(BOND)=561.950 E(ANGL)=251.311 | | E(DIHE)=2239.043 E(IMPR)=67.262 E(VDW )=1644.714 E(ELEC)=-22558.333 | | E(HARM)=0.000 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=32.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17760.714 grad(E)=0.516 E(BOND)=562.059 E(ANGL)=251.006 | | E(DIHE)=2239.110 E(IMPR)=67.028 E(VDW )=1646.028 E(ELEC)=-22560.172 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=32.527 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17760.817 grad(E)=0.678 E(BOND)=562.201 E(ANGL)=250.918 | | E(DIHE)=2239.149 E(IMPR)=67.064 E(VDW )=1646.669 E(ELEC)=-22561.055 | | E(HARM)=0.000 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=32.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0003 ----------------------- | Etotal =-17761.686 grad(E)=0.741 E(BOND)=562.832 E(ANGL)=250.832 | | E(DIHE)=2239.083 E(IMPR)=67.208 E(VDW )=1648.358 E(ELEC)=-22564.273 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=32.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17761.686 grad(E)=0.756 E(BOND)=562.849 E(ANGL)=250.833 | | E(DIHE)=2239.082 E(IMPR)=67.222 E(VDW )=1648.393 E(ELEC)=-22564.340 | | E(HARM)=0.000 E(CDIH)=1.745 E(NCS )=0.000 E(NOE )=32.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17762.436 grad(E)=0.825 E(BOND)=563.607 E(ANGL)=250.765 | | E(DIHE)=2239.085 E(IMPR)=67.490 E(VDW )=1650.158 E(ELEC)=-22567.856 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=32.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17762.450 grad(E)=0.720 E(BOND)=563.495 E(ANGL)=250.760 | | E(DIHE)=2239.083 E(IMPR)=67.390 E(VDW )=1649.942 E(ELEC)=-22567.431 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=32.568 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17763.328 grad(E)=0.535 E(BOND)=563.814 E(ANGL)=250.554 | | E(DIHE)=2239.138 E(IMPR)=67.365 E(VDW )=1651.385 E(ELEC)=-22569.935 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=32.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0001 ----------------------- | Etotal =-17763.393 grad(E)=0.678 E(BOND)=563.992 E(ANGL)=250.523 | | E(DIHE)=2239.161 E(IMPR)=67.483 E(VDW )=1651.906 E(ELEC)=-22570.827 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=32.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17764.138 grad(E)=0.767 E(BOND)=563.865 E(ANGL)=250.345 | | E(DIHE)=2239.084 E(IMPR)=67.616 E(VDW )=1653.661 E(ELEC)=-22573.145 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=32.710 | | 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= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17764.147 grad(E)=0.688 E(BOND)=563.861 E(ANGL)=250.351 | | E(DIHE)=2239.091 E(IMPR)=67.552 E(VDW )=1653.486 E(ELEC)=-22572.917 | | E(HARM)=0.000 E(CDIH)=1.725 E(NCS )=0.000 E(NOE )=32.703 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17765.006 grad(E)=0.500 E(BOND)=563.652 E(ANGL)=250.409 | | E(DIHE)=2238.853 E(IMPR)=67.280 E(VDW )=1655.143 E(ELEC)=-22574.846 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=32.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17765.023 grad(E)=0.571 E(BOND)=563.654 E(ANGL)=250.440 | | E(DIHE)=2238.816 E(IMPR)=67.293 E(VDW )=1655.415 E(ELEC)=-22575.159 | | E(HARM)=0.000 E(CDIH)=1.739 E(NCS )=0.000 E(NOE )=32.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17765.861 grad(E)=0.449 E(BOND)=563.878 E(ANGL)=250.360 | | E(DIHE)=2238.782 E(IMPR)=67.186 E(VDW )=1656.781 E(ELEC)=-22577.404 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=32.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0002 ----------------------- | Etotal =-17766.013 grad(E)=0.639 E(BOND)=564.165 E(ANGL)=250.402 | | E(DIHE)=2238.764 E(IMPR)=67.244 E(VDW )=1657.672 E(ELEC)=-22578.846 | | E(HARM)=0.000 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=32.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17766.242 grad(E)=1.322 E(BOND)=564.701 E(ANGL)=250.554 | | E(DIHE)=2238.753 E(IMPR)=67.753 E(VDW )=1659.795 E(ELEC)=-22582.425 | | E(HARM)=0.000 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=32.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17766.573 grad(E)=0.695 E(BOND)=564.408 E(ANGL)=250.447 | | E(DIHE)=2238.756 E(IMPR)=67.216 E(VDW )=1658.866 E(ELEC)=-22580.873 | | E(HARM)=0.000 E(CDIH)=1.702 E(NCS )=0.000 E(NOE )=32.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17767.358 grad(E)=0.455 E(BOND)=564.375 E(ANGL)=250.417 | | E(DIHE)=2238.678 E(IMPR)=67.078 E(VDW )=1660.003 E(ELEC)=-22582.534 | | E(HARM)=0.000 E(CDIH)=1.682 E(NCS )=0.000 E(NOE )=32.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17767.511 grad(E)=0.600 E(BOND)=564.478 E(ANGL)=250.475 | | E(DIHE)=2238.627 E(IMPR)=67.138 E(VDW )=1660.782 E(ELEC)=-22583.654 | | E(HARM)=0.000 E(CDIH)=1.672 E(NCS )=0.000 E(NOE )=32.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0003 ----------------------- | Etotal =-17768.175 grad(E)=0.725 E(BOND)=563.909 E(ANGL)=250.144 | | E(DIHE)=2238.537 E(IMPR)=67.259 E(VDW )=1662.229 E(ELEC)=-22584.958 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=33.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.176 grad(E)=0.693 E(BOND)=563.928 E(ANGL)=250.154 | | E(DIHE)=2238.541 E(IMPR)=67.234 E(VDW )=1662.164 E(ELEC)=-22584.900 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=33.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17768.774 grad(E)=0.650 E(BOND)=563.489 E(ANGL)=249.781 | | E(DIHE)=2238.621 E(IMPR)=67.210 E(VDW )=1663.504 E(ELEC)=-22586.159 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=33.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17768.780 grad(E)=0.587 E(BOND)=563.516 E(ANGL)=249.807 | | E(DIHE)=2238.614 E(IMPR)=67.176 E(VDW )=1663.381 E(ELEC)=-22586.044 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=33.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17769.343 grad(E)=0.461 E(BOND)=563.530 E(ANGL)=249.666 | | E(DIHE)=2238.741 E(IMPR)=67.124 E(VDW )=1664.123 E(ELEC)=-22587.326 | | E(HARM)=0.000 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=33.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17769.400 grad(E)=0.608 E(BOND)=563.580 E(ANGL)=249.631 | | E(DIHE)=2238.799 E(IMPR)=67.211 E(VDW )=1664.448 E(ELEC)=-22587.879 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=33.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.023 grad(E)=0.598 E(BOND)=564.000 E(ANGL)=249.735 | | E(DIHE)=2238.799 E(IMPR)=67.319 E(VDW )=1665.393 E(ELEC)=-22590.096 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17770.023 grad(E)=0.602 E(BOND)=564.003 E(ANGL)=249.736 | | E(DIHE)=2238.799 E(IMPR)=67.321 E(VDW )=1665.398 E(ELEC)=-22590.109 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=33.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17770.749 grad(E)=0.454 E(BOND)=564.297 E(ANGL)=249.797 | | E(DIHE)=2238.742 E(IMPR)=67.310 E(VDW )=1666.283 E(ELEC)=-22592.031 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=33.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17770.780 grad(E)=0.548 E(BOND)=564.415 E(ANGL)=249.840 | | E(DIHE)=2238.730 E(IMPR)=67.382 E(VDW )=1666.513 E(ELEC)=-22592.521 | | E(HARM)=0.000 E(CDIH)=1.698 E(NCS )=0.000 E(NOE )=33.162 | | 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= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17771.542 grad(E)=0.439 E(BOND)=564.318 E(ANGL)=249.395 | | E(DIHE)=2238.930 E(IMPR)=67.270 E(VDW )=1667.441 E(ELEC)=-22593.759 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=33.170 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17771.575 grad(E)=0.533 E(BOND)=564.347 E(ANGL)=249.314 | | E(DIHE)=2238.984 E(IMPR)=67.304 E(VDW )=1667.684 E(ELEC)=-22594.077 | | E(HARM)=0.000 E(CDIH)=1.695 E(NCS )=0.000 E(NOE )=33.173 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0004 ----------------------- | Etotal =-17772.121 grad(E)=0.879 E(BOND)=564.430 E(ANGL)=249.128 | | E(DIHE)=2238.945 E(IMPR)=67.514 E(VDW )=1668.761 E(ELEC)=-22595.694 | | E(HARM)=0.000 E(CDIH)=1.640 E(NCS )=0.000 E(NOE )=33.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-17772.165 grad(E)=0.681 E(BOND)=564.376 E(ANGL)=249.144 | | E(DIHE)=2238.952 E(IMPR)=67.375 E(VDW )=1668.527 E(ELEC)=-22595.348 | | E(HARM)=0.000 E(CDIH)=1.651 E(NCS )=0.000 E(NOE )=33.157 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17772.712 grad(E)=0.582 E(BOND)=564.633 E(ANGL)=249.230 | | E(DIHE)=2238.908 E(IMPR)=67.323 E(VDW )=1669.346 E(ELEC)=-22596.898 | | E(HARM)=0.000 E(CDIH)=1.623 E(NCS )=0.000 E(NOE )=33.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17772.715 grad(E)=0.541 E(BOND)=564.607 E(ANGL)=249.219 | | E(DIHE)=2238.911 E(IMPR)=67.302 E(VDW )=1669.289 E(ELEC)=-22596.792 | | E(HARM)=0.000 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=33.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.230 grad(E)=0.404 E(BOND)=564.692 E(ANGL)=249.295 | | E(DIHE)=2238.967 E(IMPR)=67.166 E(VDW )=1669.770 E(ELEC)=-22597.844 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=33.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0002 ----------------------- | Etotal =-17773.387 grad(E)=0.595 E(BOND)=564.868 E(ANGL)=249.426 | | E(DIHE)=2239.024 E(IMPR)=67.189 E(VDW )=1670.225 E(ELEC)=-22598.824 | | E(HARM)=0.000 E(CDIH)=1.654 E(NCS )=0.000 E(NOE )=33.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-17773.743 grad(E)=0.897 E(BOND)=564.855 E(ANGL)=249.669 | | E(DIHE)=2239.010 E(IMPR)=67.160 E(VDW )=1671.204 E(ELEC)=-22600.303 | | E(HARM)=0.000 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=32.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-17773.844 grad(E)=0.582 E(BOND)=564.824 E(ANGL)=249.567 | | E(DIHE)=2239.013 E(IMPR)=67.022 E(VDW )=1670.888 E(ELEC)=-22599.832 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=32.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17774.416 grad(E)=0.433 E(BOND)=564.530 E(ANGL)=249.516 | | E(DIHE)=2238.918 E(IMPR)=66.835 E(VDW )=1671.542 E(ELEC)=-22600.373 | | E(HARM)=0.000 E(CDIH)=1.684 E(NCS )=0.000 E(NOE )=32.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17774.469 grad(E)=0.563 E(BOND)=564.455 E(ANGL)=249.526 | | E(DIHE)=2238.882 E(IMPR)=66.853 E(VDW )=1671.815 E(ELEC)=-22600.593 | | E(HARM)=0.000 E(CDIH)=1.685 E(NCS )=0.000 E(NOE )=32.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17775.020 grad(E)=0.601 E(BOND)=564.309 E(ANGL)=249.378 | | E(DIHE)=2238.803 E(IMPR)=66.767 E(VDW )=1672.679 E(ELEC)=-22601.468 | | E(HARM)=0.000 E(CDIH)=1.663 E(NCS )=0.000 E(NOE )=32.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17775.022 grad(E)=0.574 E(BOND)=564.309 E(ANGL)=249.381 | | E(DIHE)=2238.807 E(IMPR)=66.756 E(VDW )=1672.640 E(ELEC)=-22601.430 | | E(HARM)=0.000 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=32.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17775.567 grad(E)=0.527 E(BOND)=564.526 E(ANGL)=249.447 | | E(DIHE)=2238.705 E(IMPR)=66.680 E(VDW )=1673.460 E(ELEC)=-22602.844 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=32.806 | | 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= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-17775.567 grad(E)=0.519 E(BOND)=564.521 E(ANGL)=249.445 | | E(DIHE)=2238.707 E(IMPR)=66.677 E(VDW )=1673.448 E(ELEC)=-22602.824 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=32.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17776.148 grad(E)=0.370 E(BOND)=564.795 E(ANGL)=249.738 | | E(DIHE)=2238.623 E(IMPR)=66.454 E(VDW )=1674.112 E(ELEC)=-22604.320 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=32.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-17776.207 grad(E)=0.479 E(BOND)=564.980 E(ANGL)=249.903 | | E(DIHE)=2238.591 E(IMPR)=66.435 E(VDW )=1674.405 E(ELEC)=-22604.969 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=32.774 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-17776.731 grad(E)=0.635 E(BOND)=564.885 E(ANGL)=249.704 | | E(DIHE)=2238.640 E(IMPR)=66.626 E(VDW )=1675.276 E(ELEC)=-22606.314 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=32.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17776.732 grad(E)=0.615 E(BOND)=564.884 E(ANGL)=249.708 | | E(DIHE)=2238.638 E(IMPR)=66.612 E(VDW )=1675.249 E(ELEC)=-22606.273 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=32.776 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.144 grad(E)=0.603 E(BOND)=564.761 E(ANGL)=249.417 | | E(DIHE)=2238.637 E(IMPR)=66.788 E(VDW )=1676.111 E(ELEC)=-22607.325 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=32.793 | | 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= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17777.164 grad(E)=0.485 E(BOND)=564.764 E(ANGL)=249.457 | | E(DIHE)=2238.637 E(IMPR)=66.698 E(VDW )=1675.958 E(ELEC)=-22607.141 | | E(HARM)=0.000 E(CDIH)=1.674 E(NCS )=0.000 E(NOE )=32.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.577 grad(E)=0.363 E(BOND)=564.637 E(ANGL)=249.385 | | E(DIHE)=2238.508 E(IMPR)=66.733 E(VDW )=1676.366 E(ELEC)=-22607.692 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=32.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-17777.759 grad(E)=0.541 E(BOND)=564.588 E(ANGL)=249.362 | | E(DIHE)=2238.353 E(IMPR)=66.915 E(VDW )=1676.879 E(ELEC)=-22608.371 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=32.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17778.016 grad(E)=0.929 E(BOND)=564.803 E(ANGL)=249.648 | | E(DIHE)=2238.204 E(IMPR)=67.157 E(VDW )=1677.806 E(ELEC)=-22610.207 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=32.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17778.138 grad(E)=0.561 E(BOND)=564.693 E(ANGL)=249.523 | | E(DIHE)=2238.257 E(IMPR)=66.915 E(VDW )=1677.468 E(ELEC)=-22609.545 | | E(HARM)=0.000 E(CDIH)=1.708 E(NCS )=0.000 E(NOE )=32.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17778.628 grad(E)=0.388 E(BOND)=564.901 E(ANGL)=249.783 | | E(DIHE)=2238.253 E(IMPR)=66.840 E(VDW )=1678.046 E(ELEC)=-22611.034 | | E(HARM)=0.000 E(CDIH)=1.716 E(NCS )=0.000 E(NOE )=32.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17778.674 grad(E)=0.493 E(BOND)=565.028 E(ANGL)=249.918 | | E(DIHE)=2238.253 E(IMPR)=66.889 E(VDW )=1678.286 E(ELEC)=-22611.646 | | E(HARM)=0.000 E(CDIH)=1.721 E(NCS )=0.000 E(NOE )=32.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.170 grad(E)=0.437 E(BOND)=565.175 E(ANGL)=249.986 | | E(DIHE)=2238.187 E(IMPR)=66.980 E(VDW )=1678.882 E(ELEC)=-22613.014 | | E(HARM)=0.000 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=32.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-17779.188 grad(E)=0.525 E(BOND)=565.234 E(ANGL)=250.017 | | E(DIHE)=2238.173 E(IMPR)=67.051 E(VDW )=1679.020 E(ELEC)=-22613.326 | | E(HARM)=0.000 E(CDIH)=1.714 E(NCS )=0.000 E(NOE )=32.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-17779.612 grad(E)=0.590 E(BOND)=565.175 E(ANGL)=249.669 | | E(DIHE)=2238.157 E(IMPR)=67.178 E(VDW )=1679.829 E(ELEC)=-22614.339 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=32.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17779.626 grad(E)=0.497 E(BOND)=565.168 E(ANGL)=249.711 | | E(DIHE)=2238.159 E(IMPR)=67.110 E(VDW )=1679.707 E(ELEC)=-22614.188 | | E(HARM)=0.000 E(CDIH)=1.728 E(NCS )=0.000 E(NOE )=32.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.146 grad(E)=0.346 E(BOND)=564.950 E(ANGL)=249.181 | | E(DIHE)=2238.128 E(IMPR)=67.187 E(VDW )=1680.374 E(ELEC)=-22614.736 | | E(HARM)=0.000 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=33.017 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17780.204 grad(E)=0.450 E(BOND)=564.910 E(ANGL)=248.971 | | E(DIHE)=2238.116 E(IMPR)=67.300 E(VDW )=1680.686 E(ELEC)=-22614.988 | | E(HARM)=0.000 E(CDIH)=1.764 E(NCS )=0.000 E(NOE )=33.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-17780.701 grad(E)=0.516 E(BOND)=564.938 E(ANGL)=248.840 | | E(DIHE)=2238.112 E(IMPR)=67.358 E(VDW )=1681.493 E(ELEC)=-22616.250 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=33.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17780.702 grad(E)=0.542 E(BOND)=564.947 E(ANGL)=248.837 | | E(DIHE)=2238.112 E(IMPR)=67.373 E(VDW )=1681.535 E(ELEC)=-22616.316 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=33.067 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17780.942 grad(E)=0.799 E(BOND)=565.130 E(ANGL)=249.048 | | E(DIHE)=2238.092 E(IMPR)=67.440 E(VDW )=1682.341 E(ELEC)=-22617.813 | | E(HARM)=0.000 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=33.091 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17781.030 grad(E)=0.496 E(BOND)=565.040 E(ANGL)=248.958 | | E(DIHE)=2238.098 E(IMPR)=67.297 E(VDW )=1682.064 E(ELEC)=-22617.303 | | E(HARM)=0.000 E(CDIH)=1.734 E(NCS )=0.000 E(NOE )=33.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17781.433 grad(E)=0.337 E(BOND)=565.024 E(ANGL)=249.006 | | E(DIHE)=2238.095 E(IMPR)=67.146 E(VDW )=1682.481 E(ELEC)=-22618.014 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=33.090 | | 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= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17781.534 grad(E)=0.457 E(BOND)=565.075 E(ANGL)=249.087 | | E(DIHE)=2238.095 E(IMPR)=67.133 E(VDW )=1682.824 E(ELEC)=-22618.590 | | E(HARM)=0.000 E(CDIH)=1.747 E(NCS )=0.000 E(NOE )=33.097 | | 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= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17781.891 grad(E)=0.606 E(BOND)=564.844 E(ANGL)=249.030 | | E(DIHE)=2238.108 E(IMPR)=67.059 E(VDW )=1683.436 E(ELEC)=-22619.238 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=33.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17781.900 grad(E)=0.521 E(BOND)=564.863 E(ANGL)=249.030 | | E(DIHE)=2238.106 E(IMPR)=67.033 E(VDW )=1683.352 E(ELEC)=-22619.151 | | E(HARM)=0.000 E(CDIH)=1.780 E(NCS )=0.000 E(NOE )=33.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.263 grad(E)=0.460 E(BOND)=564.667 E(ANGL)=248.992 | | E(DIHE)=2238.051 E(IMPR)=66.983 E(VDW )=1683.865 E(ELEC)=-22619.685 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=33.062 | | 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= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17782.263 grad(E)=0.456 E(BOND)=564.668 E(ANGL)=248.992 | | E(DIHE)=2238.052 E(IMPR)=66.981 E(VDW )=1683.860 E(ELEC)=-22619.680 | | E(HARM)=0.000 E(CDIH)=1.802 E(NCS )=0.000 E(NOE )=33.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17782.654 grad(E)=0.328 E(BOND)=564.659 E(ANGL)=248.960 | | E(DIHE)=2237.981 E(IMPR)=67.061 E(VDW )=1684.233 E(ELEC)=-22620.379 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=33.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17782.737 grad(E)=0.454 E(BOND)=564.711 E(ANGL)=248.974 | | E(DIHE)=2237.932 E(IMPR)=67.215 E(VDW )=1684.507 E(ELEC)=-22620.883 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=33.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-17783.128 grad(E)=0.576 E(BOND)=565.166 E(ANGL)=249.104 | | E(DIHE)=2237.883 E(IMPR)=67.444 E(VDW )=1685.066 E(ELEC)=-22622.554 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=32.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17783.140 grad(E)=0.487 E(BOND)=565.083 E(ANGL)=249.075 | | E(DIHE)=2237.890 E(IMPR)=67.370 E(VDW )=1684.982 E(ELEC)=-22622.308 | | E(HARM)=0.000 E(CDIH)=1.783 E(NCS )=0.000 E(NOE )=32.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17783.525 grad(E)=0.467 E(BOND)=565.473 E(ANGL)=249.115 | | E(DIHE)=2237.927 E(IMPR)=67.406 E(VDW )=1685.360 E(ELEC)=-22623.556 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=32.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17783.526 grad(E)=0.447 E(BOND)=565.453 E(ANGL)=249.111 | | E(DIHE)=2237.925 E(IMPR)=67.394 E(VDW )=1685.344 E(ELEC)=-22623.505 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=32.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17783.947 grad(E)=0.366 E(BOND)=565.464 E(ANGL)=249.042 | | E(DIHE)=2237.902 E(IMPR)=67.320 E(VDW )=1685.599 E(ELEC)=-22624.010 | | E(HARM)=0.000 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=32.929 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17783.989 grad(E)=0.484 E(BOND)=565.512 E(ANGL)=249.038 | | E(DIHE)=2237.893 E(IMPR)=67.354 E(VDW )=1685.712 E(ELEC)=-22624.227 | | E(HARM)=0.000 E(CDIH)=1.811 E(NCS )=0.000 E(NOE )=32.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17784.231 grad(E)=0.767 E(BOND)=565.424 E(ANGL)=248.895 | | E(DIHE)=2237.888 E(IMPR)=67.514 E(VDW )=1686.083 E(ELEC)=-22624.734 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=32.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17784.303 grad(E)=0.496 E(BOND)=565.428 E(ANGL)=248.927 | | E(DIHE)=2237.889 E(IMPR)=67.355 E(VDW )=1685.961 E(ELEC)=-22624.570 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=32.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17784.722 grad(E)=0.328 E(BOND)=565.352 E(ANGL)=248.894 | | E(DIHE)=2237.902 E(IMPR)=67.259 E(VDW )=1686.190 E(ELEC)=-22625.008 | | E(HARM)=0.000 E(CDIH)=1.822 E(NCS )=0.000 E(NOE )=32.868 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17784.776 grad(E)=0.421 E(BOND)=565.366 E(ANGL)=248.908 | | E(DIHE)=2237.911 E(IMPR)=67.279 E(VDW )=1686.310 E(ELEC)=-22625.232 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=32.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17785.129 grad(E)=0.522 E(BOND)=565.448 E(ANGL)=249.060 | | E(DIHE)=2237.843 E(IMPR)=67.322 E(VDW )=1686.502 E(ELEC)=-22625.974 | | E(HARM)=0.000 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=32.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17785.130 grad(E)=0.540 E(BOND)=565.453 E(ANGL)=249.067 | | E(DIHE)=2237.841 E(IMPR)=67.330 E(VDW )=1686.508 E(ELEC)=-22625.999 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=32.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.455 grad(E)=0.445 E(BOND)=565.555 E(ANGL)=249.255 | | E(DIHE)=2237.804 E(IMPR)=67.317 E(VDW )=1686.670 E(ELEC)=-22626.705 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=32.794 | | 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= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17785.457 grad(E)=0.412 E(BOND)=565.542 E(ANGL)=249.237 | | E(DIHE)=2237.807 E(IMPR)=67.303 E(VDW )=1686.658 E(ELEC)=-22626.653 | | E(HARM)=0.000 E(CDIH)=1.853 E(NCS )=0.000 E(NOE )=32.796 | | 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= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.748 grad(E)=0.299 E(BOND)=565.389 E(ANGL)=249.190 | | E(DIHE)=2237.848 E(IMPR)=67.278 E(VDW )=1686.711 E(ELEC)=-22626.776 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=32.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0002 ----------------------- | Etotal =-17785.858 grad(E)=0.429 E(BOND)=565.285 E(ANGL)=249.178 | | E(DIHE)=2237.897 E(IMPR)=67.343 E(VDW )=1686.775 E(ELEC)=-22626.911 | | E(HARM)=0.000 E(CDIH)=1.819 E(NCS )=0.000 E(NOE )=32.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-17786.167 grad(E)=0.550 E(BOND)=565.100 E(ANGL)=249.126 | | E(DIHE)=2237.817 E(IMPR)=67.503 E(VDW )=1686.807 E(ELEC)=-22627.062 | | E(HARM)=0.000 E(CDIH)=1.830 E(NCS )=0.000 E(NOE )=32.712 | | 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= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-17786.185 grad(E)=0.442 E(BOND)=565.118 E(ANGL)=249.125 | | E(DIHE)=2237.831 E(IMPR)=67.428 E(VDW )=1686.800 E(ELEC)=-22627.033 | | E(HARM)=0.000 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=32.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17786.544 grad(E)=0.379 E(BOND)=565.195 E(ANGL)=249.080 | | E(DIHE)=2237.699 E(IMPR)=67.585 E(VDW )=1686.834 E(ELEC)=-22627.473 | | E(HARM)=0.000 E(CDIH)=1.854 E(NCS )=0.000 E(NOE )=32.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17786.548 grad(E)=0.419 E(BOND)=565.213 E(ANGL)=249.081 | | E(DIHE)=2237.684 E(IMPR)=67.623 E(VDW )=1686.838 E(ELEC)=-22627.523 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=32.679 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.024, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 509 ========== set-i-atoms 51 LYS HN set-j-atoms 52 THR HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.394 E(NOE)= 7.754 NOEPRI: RMS diff. = 0.024, #(violat.> 0.3)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.3)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 509 ========== set-i-atoms 51 LYS HN set-j-atoms 52 THR HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.394 E(NOE)= 7.754 ========== spectrum 1 restraint 550 ========== set-i-atoms 48 ASN HA set-j-atoms 49 GLY HN R= 3.227 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.267 E(NOE)= 3.569 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.280 E(NOE)= 3.931 NOEPRI: RMS diff. = 0.024, #(violat.> 0.2)= 3 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.2)= 3 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 3.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 2 ========== set-i-atoms 95 PRO HA set-j-atoms 96 VAL HN R= 2.563 NOE= 0.00 (- 0.00/+ 2.46) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.535 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.835 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.125 E(NOE)= 0.777 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.074 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.124 E(NOE)= 0.769 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.055 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.165 E(NOE)= 1.365 ========== spectrum 1 restraint 504 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.430 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.130 E(NOE)= 0.850 ========== spectrum 1 restraint 509 ========== set-i-atoms 51 LYS HN set-j-atoms 52 THR HN R= 3.474 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.394 E(NOE)= 7.754 ========== spectrum 1 restraint 532 ========== set-i-atoms 73 ASP HN set-j-atoms 73 ASP HB1 R= 3.510 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.120 E(NOE)= 0.715 ========== spectrum 1 restraint 550 ========== set-i-atoms 48 ASN HA set-j-atoms 49 GLY HN R= 3.227 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.267 E(NOE)= 3.569 ========== spectrum 1 restraint 581 ========== set-i-atoms 70 THR HN set-j-atoms 70 THR HB R= 3.619 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.139 E(NOE)= 0.969 ========== spectrum 1 restraint 583 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.390 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.280 E(NOE)= 3.931 ========== spectrum 1 restraint 595 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HB1 R= 3.510 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.180 E(NOE)= 1.615 ========== spectrum 1 restraint 615 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.526 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.584 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.144 E(NOE)= 1.036 ========== spectrum 1 restraint 1031 ========== set-i-atoms 59 ILE HG11 59 ILE HG12 set-j-atoms 64 VAL HA R= 3.387 NOE= 0.00 (- 0.00/+ 3.28) Delta= -0.107 E(NOE)= 0.572 NOEPRI: RMS diff. = 0.024, #(violat.> 0.1)= 15 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.024, #(viol.> 0.1)= 15 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 15.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.240603E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.500 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.499878 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 51 N | 51 CA ) 1.367 1.458 -0.091 2.079 250.000 ( 51 CA | 51 C ) 1.468 1.525 -0.057 0.823 250.000 ( 51 C | 52 N ) 1.214 1.329 -0.115 3.314 250.000 ( 75 N | 75 CA ) 1.401 1.458 -0.057 0.816 250.000 ( 78 CA | 78 CB ) 1.595 1.540 0.055 0.761 250.000 ( 90 C | 91 N ) 1.278 1.329 -0.051 0.647 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 6 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189099E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 6.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 CB | 7 CG | 7 CD ) 118.489 112.594 5.895 2.647 250.000 ( 8 N | 8 CA | 8 CB ) 115.514 110.476 5.037 1.933 250.000 ( 13 HH11| 13 NH1 | 13 HH12) 113.729 120.002 -6.273 0.599 50.000 ( 23 N | 23 CA | 23 C ) 105.941 111.140 -5.198 2.058 250.000 ( 34 CB | 34 CG | 34 HG ) 102.002 109.249 -7.246 0.800 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.459 108.128 5.331 0.433 50.000 ( 47 N | 47 CA | 47 HA ) 101.869 108.051 -6.182 0.582 50.000 ( 48 HA | 48 CA | 48 C ) 103.079 108.991 -5.912 0.532 50.000 ( 49 HN | 49 N | 49 CA ) 125.925 119.730 6.195 0.585 50.000 ( 48 C | 49 N | 49 HN ) 110.991 119.249 -8.258 1.039 50.000 ( 51 HN | 51 N | 51 CA ) 108.320 119.237 -10.917 1.815 50.000 ( 51 N | 51 CA | 51 C ) 105.850 111.140 -5.289 2.131 250.000 ( 50 C | 51 N | 51 HN ) 125.612 119.249 6.363 0.617 50.000 ( 51 C | 52 N | 52 HN ) 110.551 119.249 -8.697 1.152 50.000 ( 75 HN | 75 N | 75 CA ) 112.711 119.237 -6.526 0.649 50.000 ( 75 HH11| 75 NH1 | 75 HH12) 113.756 120.002 -6.246 0.594 50.000 ( 75 CZ | 75 NH2 | 75 HH21) 125.457 119.999 5.458 0.454 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 113.482 120.002 -6.520 0.647 50.000 ( 78 N | 78 CA | 78 HA ) 101.962 108.051 -6.089 0.565 50.000 ( 78 N | 78 CA | 78 CB ) 116.714 111.488 5.227 2.081 250.000 ( 78 HA | 78 CA | 78 C ) 100.690 108.991 -8.301 1.050 50.000 ( 77 C | 78 N | 78 CA ) 127.793 121.654 6.139 2.870 250.000 ( 79 CB | 79 OG | 79 HG ) 103.455 109.497 -6.042 0.556 50.000 ( 81 HN | 81 N | 81 CA ) 113.296 119.237 -5.941 0.538 50.000 ( 80 C | 81 N | 81 HN ) 125.350 119.249 6.101 0.567 50.000 ( 91 CA | 91 CB | 91 HB ) 101.958 108.278 -6.320 0.608 50.000 ( 92 N | 92 CA | 92 C ) 106.093 111.140 -5.047 1.940 250.000 ( 100 N | 100 CA | 100 C ) 104.203 111.140 -6.937 3.664 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.164 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.16375 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) -173.536 180.000 -6.464 1.273 100.000 0 ( 2 CA | 2 C | 3 N | 3 CA ) -171.697 180.000 -8.303 2.100 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.188 180.000 7.812 1.859 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -174.569 180.000 -5.431 0.899 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 173.283 180.000 6.717 1.375 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 173.658 180.000 6.342 1.225 100.000 0 ( 42 CA | 42 C | 43 N | 43 CA ) 171.756 180.000 8.244 2.070 100.000 0 ( 43 CA | 43 C | 44 N | 44 CA ) -174.577 180.000 -5.423 0.896 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) 174.016 180.000 5.984 1.091 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.204 180.000 6.796 1.407 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -172.249 180.000 -7.751 1.830 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -170.331 180.000 -9.669 2.848 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) 173.616 180.000 6.384 1.241 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) 174.770 180.000 5.230 0.833 100.000 0 ( 74 CA | 74 C | 75 N | 75 CA ) 174.358 180.000 5.642 0.970 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -169.566 180.000 -10.434 3.316 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) -173.100 180.000 -6.900 1.450 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.967 180.000 5.033 0.772 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) 174.992 180.000 5.008 0.764 100.000 0 ( 100 CA | 100 C | 101 N | 101 CA ) -169.904 180.000 -10.096 3.105 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.499 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.49872 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4790 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4790 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 160272 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3468.135 grad(E)=3.185 E(BOND)=55.084 E(ANGL)=207.810 | | E(DIHE)=447.537 E(IMPR)=67.623 E(VDW )=-367.193 E(ELEC)=-3913.532 | | E(HARM)=0.000 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=32.679 | | 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 | ------------------------------------------------------------------------------- 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 4790 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_12.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4790 current= 0 HEAP: maximum use= 2464425 current use= 822672 X-PLOR: total CPU time= 907.3200 s X-PLOR: entry time at 18:12:09 11-Jan-04 X-PLOR: exit time at 18:27:17 11-Jan-04