XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 12-Jan-04 08:19:07 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/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_16.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -399.87 COOR>REMARK E-NOE_restraints: 20.4473 COOR>REMARK E-CDIH_restraints: 0.940945 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.903205E-02 COOR>REMARK RMS-CDIH_restraints: 0.355803 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 1 15 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 08:19:40 created by user: COOR>ATOM 1 HA GLU 1 2.763 -0.832 -1.213 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.141 -0.183 -2.445 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 23.960000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.365000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.586000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.608000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.809000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -37.396000 X-PLOR>evaluate ($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= 1625(MAXA= 36000) NBOND= 1624(MAXB= 36000) NTHETA= 2938(MAXT= 36000) NGRP= 116(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= 2273(MAXA= 36000) NBOND= 2056(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 332(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= 1664(MAXA= 36000) NBOND= 1650(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 129(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= 2312(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 345(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= 1664(MAXA= 36000) NBOND= 1650(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 129(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= 2312(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 345(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= 1664(MAXA= 36000) NBOND= 1650(MAXB= 36000) NTHETA= 2951(MAXT= 36000) NGRP= 129(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= 2312(MAXA= 36000) NBOND= 2082(MAXB= 36000) NTHETA= 3167(MAXT= 36000) NGRP= 345(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= 1799(MAXA= 36000) NBOND= 1740(MAXB= 36000) NTHETA= 2996(MAXT= 36000) NGRP= 174(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= 2447(MAXA= 36000) NBOND= 2172(MAXB= 36000) NTHETA= 3212(MAXT= 36000) NGRP= 390(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= 1988(MAXA= 36000) NBOND= 1866(MAXB= 36000) NTHETA= 3059(MAXT= 36000) NGRP= 237(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= 2636(MAXA= 36000) NBOND= 2298(MAXB= 36000) NTHETA= 3275(MAXT= 36000) NGRP= 453(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= 2021(MAXA= 36000) NBOND= 1888(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 248(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= 2669(MAXA= 36000) NBOND= 2320(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 464(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= 2021(MAXA= 36000) NBOND= 1888(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 248(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= 2669(MAXA= 36000) NBOND= 2320(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 464(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= 2075(MAXA= 36000) NBOND= 1924(MAXB= 36000) NTHETA= 3088(MAXT= 36000) NGRP= 266(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= 2723(MAXA= 36000) NBOND= 2356(MAXB= 36000) NTHETA= 3304(MAXT= 36000) NGRP= 482(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2144(MAXA= 36000) NBOND= 1970(MAXB= 36000) NTHETA= 3111(MAXT= 36000) NGRP= 289(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= 2792(MAXA= 36000) NBOND= 2402(MAXB= 36000) NTHETA= 3327(MAXT= 36000) NGRP= 505(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= 2264(MAXA= 36000) NBOND= 2050(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2912(MAXA= 36000) NBOND= 2482(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 545(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= 2486(MAXA= 36000) NBOND= 2198(MAXB= 36000) NTHETA= 3225(MAXT= 36000) NGRP= 403(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= 3134(MAXA= 36000) NBOND= 2630(MAXB= 36000) NTHETA= 3441(MAXT= 36000) NGRP= 619(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= 2516(MAXA= 36000) NBOND= 2218(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 413(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= 3164(MAXA= 36000) NBOND= 2650(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 629(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= 2516(MAXA= 36000) NBOND= 2218(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 413(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= 3164(MAXA= 36000) NBOND= 2650(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 629(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= 2741(MAXA= 36000) NBOND= 2368(MAXB= 36000) NTHETA= 3310(MAXT= 36000) NGRP= 488(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= 3389(MAXA= 36000) NBOND= 2800(MAXB= 36000) NTHETA= 3526(MAXT= 36000) NGRP= 704(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= 2813(MAXA= 36000) NBOND= 2416(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 512(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= 3461(MAXA= 36000) NBOND= 2848(MAXB= 36000) NTHETA= 3550(MAXT= 36000) NGRP= 728(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= 2978(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3389(MAXT= 36000) NGRP= 567(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= 3626(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 783(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= 2978(MAXA= 36000) NBOND= 2526(MAXB= 36000) NTHETA= 3389(MAXT= 36000) NGRP= 567(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= 3626(MAXA= 36000) NBOND= 2958(MAXB= 36000) NTHETA= 3605(MAXT= 36000) NGRP= 783(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= 3047(MAXA= 36000) NBOND= 2572(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 590(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= 3695(MAXA= 36000) NBOND= 3004(MAXB= 36000) NTHETA= 3628(MAXT= 36000) NGRP= 806(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= 3227(MAXA= 36000) NBOND= 2692(MAXB= 36000) NTHETA= 3472(MAXT= 36000) NGRP= 650(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= 3875(MAXA= 36000) NBOND= 3124(MAXB= 36000) NTHETA= 3688(MAXT= 36000) NGRP= 866(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= 3287(MAXA= 36000) NBOND= 2732(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 670(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= 3935(MAXA= 36000) NBOND= 3164(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3287(MAXA= 36000) NBOND= 2732(MAXB= 36000) NTHETA= 3492(MAXT= 36000) NGRP= 670(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= 3935(MAXA= 36000) NBOND= 3164(MAXB= 36000) NTHETA= 3708(MAXT= 36000) NGRP= 886(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3368(MAXA= 36000) NBOND= 2786(MAXB= 36000) NTHETA= 3519(MAXT= 36000) NGRP= 697(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4016(MAXA= 36000) NBOND= 3218(MAXB= 36000) NTHETA= 3735(MAXT= 36000) NGRP= 913(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3602(MAXA= 36000) NBOND= 2942(MAXB= 36000) NTHETA= 3597(MAXT= 36000) NGRP= 775(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= 4250(MAXA= 36000) NBOND= 3374(MAXB= 36000) NTHETA= 3813(MAXT= 36000) NGRP= 991(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= 3653(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 792(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= 4301(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 1008(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= 3653(MAXA= 36000) NBOND= 2976(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 792(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= 4301(MAXA= 36000) NBOND= 3408(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 1008(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= 3821(MAXA= 36000) NBOND= 3088(MAXB= 36000) NTHETA= 3670(MAXT= 36000) NGRP= 848(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= 4469(MAXA= 36000) NBOND= 3520(MAXB= 36000) NTHETA= 3886(MAXT= 36000) NGRP= 1064(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= 3905(MAXA= 36000) NBOND= 3144(MAXB= 36000) NTHETA= 3698(MAXT= 36000) NGRP= 876(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= 4553(MAXA= 36000) NBOND= 3576(MAXB= 36000) NTHETA= 3914(MAXT= 36000) NGRP= 1092(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= 4112(MAXA= 36000) NBOND= 3282(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 945(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= 4760(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1161(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= 4112(MAXA= 36000) NBOND= 3282(MAXB= 36000) NTHETA= 3767(MAXT= 36000) NGRP= 945(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= 4760(MAXA= 36000) NBOND= 3714(MAXB= 36000) NTHETA= 3983(MAXT= 36000) NGRP= 1161(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= 4148(MAXA= 36000) NBOND= 3306(MAXB= 36000) NTHETA= 3779(MAXT= 36000) NGRP= 957(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= 4796(MAXA= 36000) NBOND= 3738(MAXB= 36000) NTHETA= 3995(MAXT= 36000) NGRP= 1173(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= 4307(MAXA= 36000) NBOND= 3412(MAXB= 36000) NTHETA= 3832(MAXT= 36000) NGRP= 1010(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= 4955(MAXA= 36000) NBOND= 3844(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1226(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= 4508(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 1077(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= 5156(MAXA= 36000) NBOND= 3978(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1293(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= 4508(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 1077(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= 5156(MAXA= 36000) NBOND= 3978(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1293(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= 4508(MAXA= 36000) NBOND= 3546(MAXB= 36000) NTHETA= 3899(MAXT= 36000) NGRP= 1077(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= 5156(MAXA= 36000) NBOND= 3978(MAXB= 36000) NTHETA= 4115(MAXT= 36000) NGRP= 1293(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= 4565(MAXA= 36000) NBOND= 3584(MAXB= 36000) NTHETA= 3918(MAXT= 36000) NGRP= 1096(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= 5213(MAXA= 36000) NBOND= 4016(MAXB= 36000) NTHETA= 4134(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4571(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5219(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1314(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4571(MAXA= 36000) NBOND= 3588(MAXB= 36000) NTHETA= 3920(MAXT= 36000) NGRP= 1098(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5219(MAXA= 36000) NBOND= 4020(MAXB= 36000) NTHETA= 4136(MAXT= 36000) NGRP= 1314(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4598(MAXA= 36000) NBOND= 3606(MAXB= 36000) NTHETA= 3929(MAXT= 36000) NGRP= 1107(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= 5246(MAXA= 36000) NBOND= 4038(MAXB= 36000) NTHETA= 4145(MAXT= 36000) NGRP= 1323(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= 4820(MAXA= 36000) NBOND= 3754(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1181(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= 5468(MAXA= 36000) NBOND= 4186(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1397(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5573(MAXA= 36000) NBOND= 4256(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1432(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5573(MAXA= 36000) NBOND= 4256(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1432(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5573(MAXA= 36000) NBOND= 4256(MAXB= 36000) NTHETA= 4254(MAXT= 36000) NGRP= 1432(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= 4979(MAXA= 36000) NBOND= 3860(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1234(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5627(MAXA= 36000) NBOND= 4292(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 1450(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5654(MAXA= 36000) NBOND= 4310(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 1459(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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= 5006(MAXA= 36000) NBOND= 3878(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 1243(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 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 3 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN: 2 atoms have been selected out of 5006 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 5006 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5006 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 5006 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5006 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5006 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5006 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3420 atoms have been selected out of 5006 SELRPN: 3420 atoms have been selected out of 5006 SELRPN: 3420 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 5006 SELRPN: 1586 atoms have been selected out of 5006 SELRPN: 1586 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 10260 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 479887 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9705.106 grad(E)=15.256 E(BOND)=210.712 E(ANGL)=119.775 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1009.424 E(ELEC)=-11785.694 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9793.280 grad(E)=14.065 E(BOND)=215.417 E(ANGL)=126.971 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1001.001 E(ELEC)=-11877.346 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9917.469 grad(E)=13.576 E(BOND)=296.099 E(ANGL)=247.004 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=974.900 E(ELEC)=-12176.150 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-10070.310 grad(E)=12.697 E(BOND)=407.960 E(ANGL)=176.960 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=954.606 E(ELEC)=-12350.513 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-10143.248 grad(E)=12.938 E(BOND)=635.315 E(ANGL)=129.404 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=930.507 E(ELEC)=-12579.151 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-10359.668 grad(E)=12.637 E(BOND)=675.076 E(ANGL)=131.875 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=927.085 E(ELEC)=-12834.381 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0012 ----------------------- | Etotal =-10493.352 grad(E)=14.033 E(BOND)=950.265 E(ANGL)=151.878 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=934.975 E(ELEC)=-13271.148 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0009 ----------------------- | Etotal =-10831.334 grad(E)=16.335 E(BOND)=830.688 E(ANGL)=212.123 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=970.107 E(ELEC)=-13584.930 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10832.179 grad(E)=15.981 E(BOND)=830.509 E(ANGL)=199.770 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=967.202 E(ELEC)=-13570.337 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-11220.323 grad(E)=14.240 E(BOND)=780.351 E(ANGL)=184.760 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=995.158 E(ELEC)=-13921.269 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11221.088 grad(E)=14.417 E(BOND)=783.888 E(ANGL)=193.771 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=997.861 E(ELEC)=-13937.286 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-11357.512 grad(E)=13.646 E(BOND)=544.377 E(ANGL)=177.427 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=984.971 E(ELEC)=-13804.964 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-11374.681 grad(E)=12.654 E(BOND)=587.662 E(ANGL)=147.834 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=987.598 E(ELEC)=-13838.452 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-11435.283 grad(E)=12.303 E(BOND)=510.887 E(ANGL)=132.932 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=985.182 E(ELEC)=-13804.961 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-11454.629 grad(E)=12.642 E(BOND)=456.316 E(ANGL)=137.640 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=983.265 E(ELEC)=-13772.527 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-11511.042 grad(E)=12.980 E(BOND)=389.784 E(ANGL)=219.650 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=966.619 E(ELEC)=-13827.772 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-11516.184 grad(E)=12.550 E(BOND)=401.126 E(ANGL)=187.458 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=969.967 E(ELEC)=-13815.413 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-11601.597 grad(E)=12.444 E(BOND)=366.985 E(ANGL)=186.019 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=962.871 E(ELEC)=-13858.149 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-11698.958 grad(E)=13.374 E(BOND)=382.564 E(ANGL)=194.772 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=955.103 E(ELEC)=-13972.075 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480062 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11870.080 grad(E)=14.156 E(BOND)=540.129 E(ANGL)=179.652 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=931.632 E(ELEC)=-14262.170 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-11870.988 grad(E)=13.951 E(BOND)=524.181 E(ANGL)=174.412 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=932.314 E(ELEC)=-14242.572 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0004 ----------------------- | Etotal =-12004.391 grad(E)=12.666 E(BOND)=718.051 E(ANGL)=142.384 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=900.254 E(ELEC)=-14505.757 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-12010.863 grad(E)=12.376 E(BOND)=669.094 E(ANGL)=133.650 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=904.928 E(ELEC)=-14459.213 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-12052.450 grad(E)=12.187 E(BOND)=624.080 E(ANGL)=136.108 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=901.058 E(ELEC)=-14454.375 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-12069.247 grad(E)=12.441 E(BOND)=593.992 E(ANGL)=148.012 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=896.936 E(ELEC)=-14448.864 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-12124.396 grad(E)=12.734 E(BOND)=486.780 E(ANGL)=156.561 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=900.918 E(ELEC)=-14409.333 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12124.651 grad(E)=12.641 E(BOND)=492.275 E(ANGL)=153.655 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=900.560 E(ELEC)=-14411.820 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-12204.754 grad(E)=12.416 E(BOND)=456.839 E(ANGL)=158.298 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=918.777 E(ELEC)=-14479.346 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-12222.494 grad(E)=12.702 E(BOND)=457.274 E(ANGL)=174.288 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=938.980 E(ELEC)=-14533.714 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-12221.428 grad(E)=14.585 E(BOND)=459.218 E(ANGL)=208.633 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=954.014 E(ELEC)=-14583.971 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0004 ----------------------- | Etotal =-12270.404 grad(E)=12.401 E(BOND)=450.953 E(ANGL)=150.444 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=945.576 E(ELEC)=-14558.055 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0004 ----------------------- | Etotal =-12323.130 grad(E)=12.172 E(BOND)=473.925 E(ANGL)=143.050 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=952.849 E(ELEC)=-14633.632 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0009 ----------------------- | Etotal =-12371.077 grad(E)=12.635 E(BOND)=589.258 E(ANGL)=152.722 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=977.248 E(ELEC)=-14830.982 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0011 ----------------------- | Etotal =-12408.558 grad(E)=13.308 E(BOND)=781.719 E(ANGL)=173.542 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1041.508 E(ELEC)=-15146.004 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-12432.636 grad(E)=12.540 E(BOND)=682.684 E(ANGL)=149.213 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1011.137 E(ELEC)=-15016.348 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-12523.377 grad(E)=12.323 E(BOND)=585.033 E(ANGL)=134.930 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1040.297 E(ELEC)=-15024.315 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480478 intra-atom interactions --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-12541.013 grad(E)=12.805 E(BOND)=543.359 E(ANGL)=141.415 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1063.627 E(ELEC)=-15030.091 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0008 ----------------------- | Etotal =-12582.611 grad(E)=12.978 E(BOND)=429.152 E(ANGL)=198.626 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1068.787 E(ELEC)=-15019.853 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0003 ----------------------- | Etotal =-12608.523 grad(E)=12.333 E(BOND)=451.286 E(ANGL)=157.079 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1066.129 E(ELEC)=-15023.694 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-12646.788 grad(E)=12.291 E(BOND)=451.343 E(ANGL)=162.697 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1057.046 E(ELEC)=-15058.551 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5006 X-PLOR> vector do (refx=x) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5006 SELRPN: 0 atoms have been selected out of 5006 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15018 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 480511 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 =-12646.788 grad(E)=12.291 E(BOND)=451.343 E(ANGL)=162.697 | | E(DIHE)=713.253 E(IMPR)=6.036 E(VDW )=1057.046 E(ELEC)=-15058.551 | | E(HARM)=0.000 E(CDIH)=0.941 E(NCS )=0.000 E(NOE )=20.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12609.959 grad(E)=12.196 E(BOND)=442.051 E(ANGL)=161.546 | | E(DIHE)=713.194 E(IMPR)=54.984 E(VDW )=1055.873 E(ELEC)=-15058.945 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=20.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.557 grad(E)=12.272 E(BOND)=450.752 E(ANGL)=162.625 | | E(DIHE)=713.249 E(IMPR)=6.035 E(VDW )=1056.972 E(ELEC)=-15058.576 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12604.310 grad(E)=12.337 E(BOND)=446.371 E(ANGL)=162.083 | | E(DIHE)=713.222 E(IMPR)=54.992 E(VDW )=1056.422 E(ELEC)=-15058.760 | | E(HARM)=0.000 E(CDIH)=0.937 E(NCS )=0.000 E(NOE )=20.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.726 grad(E)=12.268 E(BOND)=450.623 E(ANGL)=162.609 | | E(DIHE)=713.248 E(IMPR)=6.035 E(VDW )=1056.956 E(ELEC)=-15058.581 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12601.544 grad(E)=12.405 E(BOND)=448.490 E(ANGL)=162.345 | | E(DIHE)=713.235 E(IMPR)=54.995 E(VDW )=1056.689 E(ELEC)=-15058.671 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=20.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.766 grad(E)=12.267 E(BOND)=450.592 E(ANGL)=162.605 | | E(DIHE)=713.248 E(IMPR)=6.035 E(VDW )=1056.953 E(ELEC)=-15058.583 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.175 grad(E)=12.439 E(BOND)=449.539 E(ANGL)=162.475 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.821 E(ELEC)=-15058.627 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.776 grad(E)=12.267 E(BOND)=450.585 E(ANGL)=162.604 | | E(DIHE)=713.248 E(IMPR)=6.035 E(VDW )=1056.952 E(ELEC)=-15058.583 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.458 grad(E)=12.249 E(BOND)=450.062 E(ANGL)=162.539 | | E(DIHE)=713.245 E(IMPR)=6.034 E(VDW )=1056.886 E(ELEC)=-15058.605 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.441 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.799 grad(E)=12.241 E(BOND)=449.800 E(ANGL)=162.507 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.854 E(ELEC)=-15058.616 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.440 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.005 grad(E)=12.443 E(BOND)=449.670 E(ANGL)=162.491 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.837 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.799 grad(E)=12.241 E(BOND)=449.800 E(ANGL)=162.507 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.854 E(ELEC)=-15058.616 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.440 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.884 grad(E)=12.239 E(BOND)=449.735 E(ANGL)=162.499 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.845 E(ELEC)=-15058.619 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.440 | | 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= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.926 grad(E)=12.238 E(BOND)=449.702 E(ANGL)=162.495 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.841 E(ELEC)=-15058.620 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.948 grad(E)=12.237 E(BOND)=449.686 E(ANGL)=162.493 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.839 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.958 grad(E)=12.237 E(BOND)=449.678 E(ANGL)=162.492 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.958 grad(E)=12.237 E(BOND)=449.678 E(ANGL)=162.492 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.958 grad(E)=12.237 E(BOND)=449.678 E(ANGL)=162.492 | | E(DIHE)=713.243 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.961 grad(E)=12.237 E(BOND)=449.676 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.962 grad(E)=12.237 E(BOND)=449.675 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 15018 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-12612.081 grad(E)=12.143 E(BOND)=440.437 E(ANGL)=161.345 | | E(DIHE)=713.184 E(IMPR)=54.981 E(VDW )=1055.663 E(ELEC)=-15059.017 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=20.395 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.762 grad(E)=12.425 E(BOND)=449.090 E(ANGL)=162.419 | | E(DIHE)=713.239 E(IMPR)=54.996 E(VDW )=1056.764 E(ELEC)=-15058.646 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=20.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.002 grad(E)=12.444 E(BOND)=449.672 E(ANGL)=162.491 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.837 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.001 grad(E)=12.444 E(BOND)=449.673 E(ANGL)=162.491 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-12600.000 grad(E)=12.444 E(BOND)=449.673 E(ANGL)=162.491 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12599.999 grad(E)=12.444 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=54.997 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5006 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88509 -11.14839 -19.76717 velocity [A/ps] : 0.00859 -0.02009 -0.00152 ang. mom. [amu A/ps] : 21560.40029 -30385.51599 -47792.08185 kin. ener. [Kcal/mol] : 0.14352 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88509 -11.14839 -19.76717 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)=-11156.602 E(kin)=1492.362 temperature=100.012 | | Etotal =-12648.963 grad(E)=12.237 E(BOND)=449.674 E(ANGL)=162.492 | | E(DIHE)=713.242 E(IMPR)=6.033 E(VDW )=1056.838 E(ELEC)=-15058.621 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=20.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10951.024 E(kin)=1506.496 temperature=100.959 | | Etotal =-12457.520 grad(E)=14.863 E(BOND)=706.246 E(ANGL)=471.103 | | E(DIHE)=689.579 E(IMPR)=56.449 E(VDW )=795.916 E(ELEC)=-15798.839 | | E(HARM)=606.865 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=11.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10894.609 E(kin)=1475.774 temperature=98.900 | | Etotal =-12370.383 grad(E)=14.685 E(BOND)=634.753 E(ANGL)=381.557 | | E(DIHE)=692.989 E(IMPR)=56.070 E(VDW )=789.328 E(ELEC)=-15467.493 | | E(HARM)=527.084 E(CDIH)=3.112 E(NCS )=0.000 E(NOE )=12.219 | | 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 50 steps ----------------------- | E(kin)+E(total)=82.140 E(kin)=108.224 temperature=7.253 | | Etotal =109.814 grad(E)=1.384 E(BOND)=75.806 E(ANGL)=70.260 | | E(DIHE)=8.264 E(IMPR)=7.835 E(VDW )=86.228 E(ELEC)=209.797 | | E(HARM)=235.851 E(CDIH)=1.072 E(NCS )=0.000 E(NOE )=3.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481301 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11277.938 E(kin)=1507.385 temperature=101.019 | | Etotal =-12785.322 grad(E)=15.008 E(BOND)=676.015 E(ANGL)=476.479 | | E(DIHE)=674.220 E(IMPR)=82.066 E(VDW )=818.413 E(ELEC)=-16160.661 | | E(HARM)=627.520 E(CDIH)=5.330 E(NCS )=0.000 E(NOE )=15.295 | | 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)=-11121.522 E(kin)=1547.518 temperature=103.708 | | Etotal =-12669.040 grad(E)=14.165 E(BOND)=640.229 E(ANGL)=464.950 | | E(DIHE)=679.340 E(IMPR)=75.214 E(VDW )=814.897 E(ELEC)=-16023.122 | | E(HARM)=661.525 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=13.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.779 E(kin)=66.201 temperature=4.437 | | Etotal =105.136 grad(E)=1.042 E(BOND)=69.694 E(ANGL)=33.615 | | E(DIHE)=3.707 E(IMPR)=6.297 E(VDW )=9.682 E(ELEC)=92.880 | | E(HARM)=26.500 E(CDIH)=0.722 E(NCS )=0.000 E(NOE )=1.361 | | 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)=-11008.065 E(kin)=1511.646 temperature=101.304 | | Etotal =-12519.711 grad(E)=14.425 E(BOND)=637.491 E(ANGL)=423.253 | | E(DIHE)=686.164 E(IMPR)=65.642 E(VDW )=802.113 E(ELEC)=-15745.308 | | E(HARM)=594.304 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=12.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.769 E(kin)=96.614 temperature=6.475 | | Etotal =183.998 grad(E)=1.252 E(BOND)=72.866 E(ANGL)=69.078 | | E(DIHE)=9.359 E(IMPR)=11.923 E(VDW )=62.673 E(ELEC)=321.717 | | E(HARM)=180.783 E(CDIH)=1.113 E(NCS )=0.000 E(NOE )=2.449 | | 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 481484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11330.203 E(kin)=1557.035 temperature=104.346 | | Etotal =-12887.238 grad(E)=12.713 E(BOND)=547.811 E(ANGL)=391.067 | | E(DIHE)=679.283 E(IMPR)=61.108 E(VDW )=797.738 E(ELEC)=-15952.886 | | E(HARM)=576.142 E(CDIH)=2.340 E(NCS )=0.000 E(NOE )=10.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11334.206 E(kin)=1500.841 temperature=100.580 | | Etotal =-12835.046 grad(E)=13.644 E(BOND)=613.420 E(ANGL)=420.462 | | E(DIHE)=673.727 E(IMPR)=77.910 E(VDW )=807.170 E(ELEC)=-16025.409 | | E(HARM)=583.300 E(CDIH)=2.731 E(NCS )=0.000 E(NOE )=11.642 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.471 E(kin)=57.512 temperature=3.854 | | Etotal =53.962 grad(E)=0.938 E(BOND)=66.489 E(ANGL)=29.759 | | E(DIHE)=4.029 E(IMPR)=6.919 E(VDW )=10.971 E(ELEC)=54.163 | | E(HARM)=12.127 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11116.779 E(kin)=1508.044 temperature=101.063 | | Etotal =-12624.823 grad(E)=14.164 E(BOND)=629.467 E(ANGL)=422.323 | | E(DIHE)=682.018 E(IMPR)=69.731 E(VDW )=803.798 E(ELEC)=-15838.675 | | E(HARM)=590.636 E(CDIH)=3.409 E(NCS )=0.000 E(NOE )=12.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=192.712 E(kin)=85.740 temperature=5.746 | | Etotal =213.630 grad(E)=1.214 E(BOND)=71.708 E(ANGL)=58.976 | | E(DIHE)=9.909 E(IMPR)=12.007 E(VDW )=51.618 E(ELEC)=295.658 | | E(HARM)=147.866 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=2.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11369.705 E(kin)=1426.611 temperature=95.606 | | Etotal =-12796.316 grad(E)=14.210 E(BOND)=605.443 E(ANGL)=406.791 | | E(DIHE)=691.612 E(IMPR)=59.842 E(VDW )=771.049 E(ELEC)=-15954.059 | | E(HARM)=608.161 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=11.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11355.123 E(kin)=1497.334 temperature=100.345 | | Etotal =-12852.457 grad(E)=13.595 E(BOND)=597.577 E(ANGL)=393.556 | | E(DIHE)=685.641 E(IMPR)=64.036 E(VDW )=794.833 E(ELEC)=-15986.007 | | E(HARM)=584.516 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=11.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.843 E(kin)=43.640 temperature=2.925 | | Etotal =42.523 grad(E)=0.702 E(BOND)=62.438 E(ANGL)=19.463 | | E(DIHE)=4.971 E(IMPR)=3.071 E(VDW )=15.344 E(ELEC)=49.854 | | E(HARM)=9.959 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=0.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11176.365 E(kin)=1505.367 temperature=100.884 | | Etotal =-12681.732 grad(E)=14.022 E(BOND)=621.495 E(ANGL)=415.131 | | E(DIHE)=682.924 E(IMPR)=68.307 E(VDW )=801.557 E(ELEC)=-15875.508 | | E(HARM)=589.106 E(CDIH)=3.122 E(NCS )=0.000 E(NOE )=12.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=196.332 E(kin)=77.532 temperature=5.196 | | Etotal =210.704 grad(E)=1.135 E(BOND)=70.865 E(ANGL)=53.465 | | E(DIHE)=9.071 E(IMPR)=10.796 E(VDW )=45.522 E(ELEC)=265.050 | | E(HARM)=128.180 E(CDIH)=1.139 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] : -2.88844 -11.14640 -19.76787 velocity [A/ps] : -0.00823 0.02528 -0.00993 ang. mom. [amu A/ps] : -15882.29913 119076.49370 -67246.18110 kin. ener. [Kcal/mol] : 0.24090 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88844 -11.14640 -19.76787 velocity [A/ps] : 0.03743 0.01157 0.01246 ang. mom. [amu A/ps] : 94781.14437 -95787.31725 134591.58113 kin. ener. [Kcal/mol] : 0.50557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88844 -11.14640 -19.76787 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)=-10449.342 E(kin)=2955.135 temperature=198.041 | | Etotal =-13404.477 grad(E)=14.007 E(BOND)=605.443 E(ANGL)=406.791 | | E(DIHE)=691.612 E(IMPR)=59.842 E(VDW )=771.049 E(ELEC)=-15954.059 | | E(HARM)=0.000 E(CDIH)=3.158 E(NCS )=0.000 E(NOE )=11.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8586.434 E(kin)=2830.618 temperature=189.697 | | Etotal =-11417.052 grad(E)=22.850 E(BOND)=1250.932 E(ANGL)=831.983 | | E(DIHE)=679.473 E(IMPR)=74.344 E(VDW )=696.642 E(ELEC)=-15944.815 | | E(HARM)=979.315 E(CDIH)=4.229 E(NCS )=0.000 E(NOE )=10.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9297.747 E(kin)=2683.016 temperature=179.805 | | Etotal =-11980.763 grad(E)=20.772 E(BOND)=1033.795 E(ANGL)=687.854 | | E(DIHE)=682.908 E(IMPR)=72.775 E(VDW )=775.179 E(ELEC)=-16049.412 | | E(HARM)=798.992 E(CDIH)=4.709 E(NCS )=0.000 E(NOE )=12.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=608.624 E(kin)=203.549 temperature=13.641 | | Etotal =508.630 grad(E)=2.107 E(BOND)=124.550 E(ANGL)=105.069 | | E(DIHE)=4.557 E(IMPR)=4.823 E(VDW )=41.363 E(ELEC)=90.488 | | E(HARM)=366.010 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=1.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 481840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8657.613 E(kin)=2937.519 temperature=196.861 | | Etotal =-11595.132 grad(E)=23.446 E(BOND)=1146.603 E(ANGL)=875.063 | | E(DIHE)=680.370 E(IMPR)=77.300 E(VDW )=832.863 E(ELEC)=-16162.558 | | E(HARM)=936.344 E(CDIH)=5.068 E(NCS )=0.000 E(NOE )=13.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8614.166 E(kin)=3001.350 temperature=201.138 | | Etotal =-11615.516 grad(E)=22.108 E(BOND)=1122.790 E(ANGL)=806.913 | | E(DIHE)=676.592 E(IMPR)=78.321 E(VDW )=763.693 E(ELEC)=-16017.026 | | E(HARM)=933.469 E(CDIH)=5.183 E(NCS )=0.000 E(NOE )=14.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.602 E(kin)=129.566 temperature=8.683 | | Etotal =127.485 grad(E)=1.397 E(BOND)=105.894 E(ANGL)=72.642 | | E(DIHE)=1.657 E(IMPR)=2.823 E(VDW )=49.814 E(ELEC)=103.982 | | E(HARM)=23.731 E(CDIH)=1.943 E(NCS )=0.000 E(NOE )=2.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8955.956 E(kin)=2842.183 temperature=190.472 | | Etotal =-11798.139 grad(E)=21.440 E(BOND)=1078.293 E(ANGL)=747.384 | | E(DIHE)=679.750 E(IMPR)=75.548 E(VDW )=769.436 E(ELEC)=-16033.219 | | E(HARM)=866.230 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=13.492 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=549.947 E(kin)=233.332 temperature=15.637 | | Etotal =413.315 grad(E)=1.909 E(BOND)=123.867 E(ANGL)=108.175 | | E(DIHE)=4.661 E(IMPR)=4.828 E(VDW )=46.143 E(ELEC)=98.804 | | E(HARM)=267.926 E(CDIH)=1.918 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8603.707 E(kin)=3076.223 temperature=206.156 | | Etotal =-11679.930 grad(E)=21.005 E(BOND)=1026.048 E(ANGL)=718.968 | | E(DIHE)=697.936 E(IMPR)=72.536 E(VDW )=731.068 E(ELEC)=-15839.889 | | E(HARM)=894.359 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=14.494 | | 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)=-8670.599 E(kin)=2977.160 temperature=199.517 | | Etotal =-11647.759 grad(E)=21.969 E(BOND)=1107.106 E(ANGL)=766.064 | | E(DIHE)=687.291 E(IMPR)=75.204 E(VDW )=779.989 E(ELEC)=-15970.079 | | E(HARM)=884.304 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=16.794 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.275 E(kin)=110.568 temperature=7.410 | | Etotal =112.984 grad(E)=1.184 E(BOND)=94.184 E(ANGL)=53.666 | | E(DIHE)=6.350 E(IMPR)=5.083 E(VDW )=29.087 E(ELEC)=83.067 | | E(HARM)=21.550 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=2.280 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8860.837 E(kin)=2887.175 temperature=193.487 | | Etotal =-11748.013 grad(E)=21.617 E(BOND)=1087.897 E(ANGL)=753.611 | | E(DIHE)=682.264 E(IMPR)=75.433 E(VDW )=772.954 E(ELEC)=-16012.172 | | E(HARM)=872.255 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=14.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=469.072 E(kin)=210.760 temperature=14.124 | | Etotal =350.951 grad(E)=1.720 E(BOND)=115.629 E(ANGL)=94.015 | | E(DIHE)=6.369 E(IMPR)=4.917 E(VDW )=41.548 E(ELEC)=98.459 | | E(HARM)=219.280 E(CDIH)=1.842 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481626 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8644.292 E(kin)=2926.029 temperature=196.091 | | Etotal =-11570.320 grad(E)=22.480 E(BOND)=1117.348 E(ANGL)=722.394 | | E(DIHE)=703.888 E(IMPR)=65.803 E(VDW )=815.500 E(ELEC)=-15846.324 | | E(HARM)=828.802 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=14.375 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8631.833 E(kin)=2990.629 temperature=200.420 | | Etotal =-11622.462 grad(E)=22.077 E(BOND)=1098.551 E(ANGL)=749.074 | | E(DIHE)=701.591 E(IMPR)=73.404 E(VDW )=759.339 E(ELEC)=-15900.623 | | E(HARM)=877.432 E(CDIH)=5.148 E(NCS )=0.000 E(NOE )=13.622 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.289 E(kin)=74.394 temperature=4.986 | | Etotal =70.492 grad(E)=0.659 E(BOND)=89.712 E(ANGL)=39.961 | | E(DIHE)=2.618 E(IMPR)=5.293 E(VDW )=26.518 E(ELEC)=66.438 | | E(HARM)=27.958 E(CDIH)=1.827 E(NCS )=0.000 E(NOE )=2.158 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8803.586 E(kin)=2913.039 temperature=195.220 | | Etotal =-11716.625 grad(E)=21.732 E(BOND)=1090.560 E(ANGL)=752.477 | | E(DIHE)=687.096 E(IMPR)=74.926 E(VDW )=769.550 E(ELEC)=-15984.285 | | E(HARM)=873.549 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=14.350 | | 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 200 steps ----------------------- | E(kin)+E(total)=418.217 E(kin)=191.586 temperature=12.839 | | Etotal =310.762 grad(E)=1.538 E(BOND)=109.822 E(ANGL)=83.858 | | E(DIHE)=10.108 E(IMPR)=5.090 E(VDW )=38.797 E(ELEC)=103.476 | | E(HARM)=190.429 E(CDIH)=1.838 E(NCS )=0.000 E(NOE )=2.683 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88561 -11.14707 -19.76738 velocity [A/ps] : -0.00391 0.00236 -0.02855 ang. mom. [amu A/ps] : 847.76065 -56025.29759-328176.77552 kin. ener. [Kcal/mol] : 0.24995 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88561 -11.14707 -19.76738 velocity [A/ps] : -0.03753 0.00933 -0.01326 ang. mom. [amu A/ps] : -11233.30599 -62519.64418 -74444.38284 kin. ener. [Kcal/mol] : 0.49985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88561 -11.14707 -19.76738 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)=-7839.581 E(kin)=4559.542 temperature=305.562 | | Etotal =-12399.122 grad(E)=22.060 E(BOND)=1117.348 E(ANGL)=722.394 | | E(DIHE)=703.888 E(IMPR)=65.803 E(VDW )=815.500 E(ELEC)=-15846.324 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=14.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 481718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5686.279 E(kin)=4370.887 temperature=292.919 | | Etotal =-10057.165 grad(E)=28.695 E(BOND)=1757.108 E(ANGL)=1169.718 | | E(DIHE)=690.369 E(IMPR)=94.293 E(VDW )=682.682 E(ELEC)=-15826.335 | | E(HARM)=1353.521 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=18.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6573.532 E(kin)=4123.364 temperature=276.331 | | Etotal =-10696.897 grad(E)=27.085 E(BOND)=1525.396 E(ANGL)=1035.371 | | E(DIHE)=695.506 E(IMPR)=80.732 E(VDW )=777.904 E(ELEC)=-15877.098 | | E(HARM)=1040.261 E(CDIH)=5.052 E(NCS )=0.000 E(NOE )=19.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=722.358 E(kin)=201.511 temperature=13.504 | | Etotal =629.511 grad(E)=1.600 E(BOND)=127.892 E(ANGL)=108.293 | | E(DIHE)=2.739 E(IMPR)=6.497 E(VDW )=60.236 E(ELEC)=85.994 | | E(HARM)=470.844 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=3.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5655.494 E(kin)=4434.739 temperature=297.198 | | Etotal =-10090.233 grad(E)=29.564 E(BOND)=1698.594 E(ANGL)=1268.330 | | E(DIHE)=681.771 E(IMPR)=90.071 E(VDW )=895.906 E(ELEC)=-15989.456 | | E(HARM)=1238.925 E(CDIH)=8.169 E(NCS )=0.000 E(NOE )=17.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5686.721 E(kin)=4474.915 temperature=299.891 | | Etotal =-10161.637 grad(E)=28.548 E(BOND)=1657.623 E(ANGL)=1155.917 | | E(DIHE)=686.447 E(IMPR)=94.048 E(VDW )=802.630 E(ELEC)=-15824.730 | | E(HARM)=1237.363 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=21.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.491 E(kin)=95.844 temperature=6.423 | | Etotal =96.568 grad(E)=0.877 E(BOND)=101.885 E(ANGL)=62.059 | | E(DIHE)=2.321 E(IMPR)=1.934 E(VDW )=76.329 E(ELEC)=101.107 | | E(HARM)=29.101 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=2.511 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6130.127 E(kin)=4299.140 temperature=288.111 | | Etotal =-10429.267 grad(E)=27.816 E(BOND)=1591.509 E(ANGL)=1095.644 | | E(DIHE)=690.977 E(IMPR)=87.390 E(VDW )=790.267 E(ELEC)=-15850.914 | | E(HARM)=1138.812 E(CDIH)=6.329 E(NCS )=0.000 E(NOE )=20.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=676.616 E(kin)=236.206 temperature=15.830 | | Etotal =523.861 grad(E)=1.483 E(BOND)=133.189 E(ANGL)=106.875 | | E(DIHE)=5.192 E(IMPR)=8.204 E(VDW )=69.858 E(ELEC)=97.439 | | E(HARM)=347.825 E(CDIH)=2.439 E(NCS )=0.000 E(NOE )=3.005 | | 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 482272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5683.387 E(kin)=4467.101 temperature=299.367 | | Etotal =-10150.488 grad(E)=28.510 E(BOND)=1589.417 E(ANGL)=1153.165 | | E(DIHE)=700.365 E(IMPR)=84.893 E(VDW )=733.182 E(ELEC)=-15672.282 | | E(HARM)=1235.161 E(CDIH)=8.389 E(NCS )=0.000 E(NOE )=17.222 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5695.824 E(kin)=4480.208 temperature=300.245 | | Etotal =-10176.032 grad(E)=28.491 E(BOND)=1637.260 E(ANGL)=1136.381 | | E(DIHE)=692.205 E(IMPR)=87.570 E(VDW )=803.908 E(ELEC)=-15771.510 | | E(HARM)=1211.422 E(CDIH)=7.824 E(NCS )=0.000 E(NOE )=18.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.981 E(kin)=78.822 temperature=5.282 | | Etotal =77.972 grad(E)=0.750 E(BOND)=79.689 E(ANGL)=56.857 | | E(DIHE)=5.653 E(IMPR)=3.035 E(VDW )=72.117 E(ELEC)=97.993 | | E(HARM)=16.198 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=2.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5985.359 E(kin)=4359.496 temperature=292.156 | | Etotal =-10344.855 grad(E)=28.041 E(BOND)=1606.759 E(ANGL)=1109.223 | | E(DIHE)=691.386 E(IMPR)=87.450 E(VDW )=794.814 E(ELEC)=-15824.446 | | E(HARM)=1163.015 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=20.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=589.261 E(kin)=215.760 temperature=14.459 | | Etotal =446.353 grad(E)=1.325 E(BOND)=120.034 E(ANGL)=95.190 | | E(DIHE)=5.382 E(IMPR)=6.925 E(VDW )=70.911 E(ELEC)=104.554 | | E(HARM)=286.206 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=2.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482215 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5818.059 E(kin)=4551.285 temperature=305.009 | | Etotal =-10369.345 grad(E)=27.347 E(BOND)=1575.622 E(ANGL)=1045.088 | | E(DIHE)=710.690 E(IMPR)=81.124 E(VDW )=839.381 E(ELEC)=-15777.845 | | E(HARM)=1129.692 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=19.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5763.437 E(kin)=4501.417 temperature=301.667 | | Etotal =-10264.854 grad(E)=28.320 E(BOND)=1629.101 E(ANGL)=1114.195 | | E(DIHE)=707.574 E(IMPR)=85.598 E(VDW )=788.945 E(ELEC)=-15785.423 | | E(HARM)=1170.650 E(CDIH)=6.486 E(NCS )=0.000 E(NOE )=18.021 | | 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)=42.920 E(kin)=67.036 temperature=4.492 | | Etotal =73.221 grad(E)=0.694 E(BOND)=90.104 E(ANGL)=47.609 | | E(DIHE)=4.579 E(IMPR)=2.595 E(VDW )=21.195 E(ELEC)=74.928 | | E(HARM)=28.034 E(CDIH)=1.615 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5929.879 E(kin)=4394.976 temperature=294.534 | | Etotal =-10324.855 grad(E)=28.111 E(BOND)=1612.345 E(ANGL)=1110.466 | | E(DIHE)=695.433 E(IMPR)=86.987 E(VDW )=793.346 E(ELEC)=-15814.690 | | E(HARM)=1164.924 E(CDIH)=6.742 E(NCS )=0.000 E(NOE )=19.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=519.727 E(kin)=199.535 temperature=13.372 | | Etotal =389.825 grad(E)=1.205 E(BOND)=113.708 E(ANGL)=85.832 | | E(DIHE)=8.723 E(IMPR)=6.188 E(VDW )=62.370 E(ELEC)=99.437 | | E(HARM)=248.280 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=2.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88987 -11.14453 -19.76423 velocity [A/ps] : 0.01341 -0.01139 0.03227 ang. mom. [amu A/ps] :-102309.90201-250166.15375 233086.15149 kin. ener. [Kcal/mol] : 0.40404 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88987 -11.14453 -19.76423 velocity [A/ps] : 0.04651 0.00923 0.04006 ang. mom. [amu A/ps] :-219862.63456-273703.29763 131458.64626 kin. ener. [Kcal/mol] : 1.15260 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88987 -11.14453 -19.76423 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)=-5659.467 E(kin)=5839.570 temperature=391.344 | | Etotal =-11499.037 grad(E)=26.841 E(BOND)=1575.622 E(ANGL)=1045.088 | | E(DIHE)=710.690 E(IMPR)=81.124 E(VDW )=839.381 E(ELEC)=-15777.845 | | E(HARM)=0.000 E(CDIH)=7.462 E(NCS )=0.000 E(NOE )=19.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2685.102 E(kin)=5715.063 temperature=383.000 | | Etotal =-8400.165 grad(E)=34.058 E(BOND)=2249.174 E(ANGL)=1560.792 | | E(DIHE)=699.528 E(IMPR)=92.571 E(VDW )=646.570 E(ELEC)=-15470.385 | | E(HARM)=1784.357 E(CDIH)=9.850 E(NCS )=0.000 E(NOE )=27.378 | | 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)=-3941.224 E(kin)=5481.313 temperature=367.336 | | Etotal =-9422.537 grad(E)=31.612 E(BOND)=1971.467 E(ANGL)=1393.870 | | E(DIHE)=705.685 E(IMPR)=90.192 E(VDW )=789.851 E(ELEC)=-15707.444 | | E(HARM)=1304.340 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=22.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=968.857 E(kin)=225.806 temperature=15.133 | | Etotal =850.967 grad(E)=1.746 E(BOND)=156.002 E(ANGL)=138.571 | | E(DIHE)=4.657 E(IMPR)=3.455 E(VDW )=104.051 E(ELEC)=127.792 | | E(HARM)=603.654 E(CDIH)=2.501 E(NCS )=0.000 E(NOE )=3.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2762.562 E(kin)=5904.956 temperature=395.726 | | Etotal =-8667.518 grad(E)=34.185 E(BOND)=2141.196 E(ANGL)=1620.189 | | E(DIHE)=712.021 E(IMPR)=101.738 E(VDW )=915.190 E(ELEC)=-15738.688 | | E(HARM)=1535.297 E(CDIH)=15.153 E(NCS )=0.000 E(NOE )=30.384 | | 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)=-2706.738 E(kin)=5987.553 temperature=401.262 | | Etotal =-8694.291 grad(E)=33.356 E(BOND)=2157.037 E(ANGL)=1544.476 | | E(DIHE)=702.761 E(IMPR)=99.659 E(VDW )=778.095 E(ELEC)=-15570.762 | | E(HARM)=1562.021 E(CDIH)=9.430 E(NCS )=0.000 E(NOE )=22.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.931 E(kin)=102.940 temperature=6.899 | | Etotal =113.595 grad(E)=0.791 E(BOND)=75.052 E(ANGL)=75.516 | | E(DIHE)=7.302 E(IMPR)=3.967 E(VDW )=91.973 E(ELEC)=93.555 | | E(HARM)=71.801 E(CDIH)=2.410 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3323.981 E(kin)=5734.433 temperature=384.299 | | Etotal =-9058.414 grad(E)=32.484 E(BOND)=2064.252 E(ANGL)=1469.173 | | E(DIHE)=704.223 E(IMPR)=94.926 E(VDW )=783.973 E(ELEC)=-15639.103 | | E(HARM)=1433.180 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=22.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=922.982 E(kin)=307.997 temperature=20.641 | | Etotal =707.892 grad(E)=1.612 E(BOND)=153.602 E(ANGL)=134.621 | | E(DIHE)=6.296 E(IMPR)=6.021 E(VDW )=98.374 E(ELEC)=131.195 | | E(HARM)=448.750 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=4.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482206 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2799.514 E(kin)=6010.510 temperature=402.800 | | Etotal =-8810.025 grad(E)=33.038 E(BOND)=2091.329 E(ANGL)=1532.335 | | E(DIHE)=730.523 E(IMPR)=98.434 E(VDW )=747.512 E(ELEC)=-15527.449 | | E(HARM)=1491.842 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=18.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2805.374 E(kin)=5974.838 temperature=400.410 | | Etotal =-8780.211 grad(E)=33.227 E(BOND)=2131.568 E(ANGL)=1524.512 | | E(DIHE)=716.371 E(IMPR)=98.176 E(VDW )=813.854 E(ELEC)=-15595.402 | | E(HARM)=1500.078 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=22.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.272 E(kin)=82.065 temperature=5.500 | | Etotal =81.638 grad(E)=0.652 E(BOND)=63.639 E(ANGL)=62.188 | | E(DIHE)=10.428 E(IMPR)=3.838 E(VDW )=53.833 E(ELEC)=87.083 | | E(HARM)=28.984 E(CDIH)=3.255 E(NCS )=0.000 E(NOE )=5.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3151.112 E(kin)=5814.568 temperature=389.669 | | Etotal =-8965.680 grad(E)=32.731 E(BOND)=2086.691 E(ANGL)=1487.619 | | E(DIHE)=708.272 E(IMPR)=96.009 E(VDW )=793.933 E(ELEC)=-15624.536 | | E(HARM)=1455.479 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=22.573 | | 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 150 steps ----------------------- | E(kin)+E(total)=792.408 E(kin)=279.874 temperature=18.756 | | Etotal =594.554 grad(E)=1.413 E(BOND)=134.485 E(ANGL)=118.539 | | E(DIHE)=9.771 E(IMPR)=5.606 E(VDW )=87.270 E(ELEC)=120.112 | | E(HARM)=368.138 E(CDIH)=2.871 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 481911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2802.827 E(kin)=6018.565 temperature=403.340 | | Etotal =-8821.392 grad(E)=32.262 E(BOND)=2056.357 E(ANGL)=1473.817 | | E(DIHE)=726.812 E(IMPR)=93.526 E(VDW )=870.394 E(ELEC)=-15493.535 | | E(HARM)=1424.281 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=20.448 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2823.630 E(kin)=5969.977 temperature=400.084 | | Etotal =-8793.607 grad(E)=33.135 E(BOND)=2128.168 E(ANGL)=1504.189 | | E(DIHE)=730.573 E(IMPR)=94.444 E(VDW )=788.181 E(ELEC)=-15547.485 | | E(HARM)=1477.367 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=23.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.232 E(kin)=75.582 temperature=5.065 | | Etotal =76.323 grad(E)=0.695 E(BOND)=58.495 E(ANGL)=44.744 | | E(DIHE)=2.082 E(IMPR)=2.610 E(VDW )=36.091 E(ELEC)=45.601 | | E(HARM)=27.090 E(CDIH)=2.170 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3069.241 E(kin)=5853.420 temperature=392.273 | | Etotal =-8922.662 grad(E)=32.832 E(BOND)=2097.060 E(ANGL)=1491.762 | | E(DIHE)=713.847 E(IMPR)=95.618 E(VDW )=792.495 E(ELEC)=-15605.273 | | E(HARM)=1460.951 E(CDIH)=7.950 E(NCS )=0.000 E(NOE )=22.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=700.790 E(kin)=254.370 temperature=17.047 | | Etotal =521.660 grad(E)=1.284 E(BOND)=121.419 E(ANGL)=105.312 | | E(DIHE)=12.881 E(IMPR)=5.072 E(VDW )=77.742 E(ELEC)=111.594 | | E(HARM)=319.245 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=4.837 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88612 -11.14795 -19.76149 velocity [A/ps] : -0.02847 0.03578 -0.02148 ang. mom. [amu A/ps] : 30547.34858-113879.29900 -22334.57788 kin. ener. [Kcal/mol] : 0.76338 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1919 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88612 -11.14795 -19.76149 velocity [A/ps] : -0.06512 0.02263 -0.06332 ang. mom. [amu A/ps] : -45422.49574 400353.33499 132684.99680 kin. ener. [Kcal/mol] : 2.62078 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88612 -11.14795 -19.76149 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)=-2748.521 E(kin)=7497.152 temperature=502.429 | | Etotal =-10245.673 grad(E)=31.709 E(BOND)=2056.357 E(ANGL)=1473.817 | | E(DIHE)=726.812 E(IMPR)=93.526 E(VDW )=870.394 E(ELEC)=-15493.535 | | E(HARM)=0.000 E(CDIH)=6.508 E(NCS )=0.000 E(NOE )=20.448 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 482663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=463.386 E(kin)=7247.317 temperature=485.686 | | Etotal =-6783.931 grad(E)=38.227 E(BOND)=2805.764 E(ANGL)=1917.742 | | E(DIHE)=711.597 E(IMPR)=106.687 E(VDW )=666.787 E(ELEC)=-15109.861 | | E(HARM)=2086.237 E(CDIH)=8.651 E(NCS )=0.000 E(NOE )=22.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-963.660 E(kin)=6931.496 temperature=464.521 | | Etotal =-7895.156 grad(E)=36.090 E(BOND)=2498.827 E(ANGL)=1746.041 | | E(DIHE)=719.202 E(IMPR)=99.744 E(VDW )=781.010 E(ELEC)=-15332.798 | | E(HARM)=1558.560 E(CDIH)=10.433 E(NCS )=0.000 E(NOE )=23.826 | | 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 50 steps ----------------------- | E(kin)+E(total)=1104.782 E(kin)=262.203 temperature=17.572 | | Etotal =1017.778 grad(E)=1.614 E(BOND)=179.038 E(ANGL)=129.403 | | E(DIHE)=5.566 E(IMPR)=7.171 E(VDW )=96.055 E(ELEC)=139.521 | | E(HARM)=726.355 E(CDIH)=3.534 E(NCS )=0.000 E(NOE )=3.474 | | 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 482895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=380.616 E(kin)=7407.174 temperature=496.399 | | Etotal =-7026.557 grad(E)=38.550 E(BOND)=2786.105 E(ANGL)=1969.762 | | E(DIHE)=698.107 E(IMPR)=108.717 E(VDW )=854.796 E(ELEC)=-15354.999 | | E(HARM)=1875.681 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=25.169 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=403.989 E(kin)=7479.599 temperature=501.253 | | Etotal =-7075.610 grad(E)=37.854 E(BOND)=2706.709 E(ANGL)=1926.968 | | E(DIHE)=705.756 E(IMPR)=111.823 E(VDW )=764.194 E(ELEC)=-15168.060 | | E(HARM)=1845.820 E(CDIH)=11.454 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)=75.622 E(kin)=111.475 temperature=7.471 | | Etotal =124.195 grad(E)=0.654 E(BOND)=88.486 E(ANGL)=48.352 | | E(DIHE)=5.563 E(IMPR)=6.220 E(VDW )=50.701 E(ELEC)=74.460 | | E(HARM)=72.567 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=3.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-279.836 E(kin)=7205.547 temperature=482.887 | | Etotal =-7485.383 grad(E)=36.972 E(BOND)=2602.768 E(ANGL)=1836.504 | | E(DIHE)=712.479 E(IMPR)=105.783 E(VDW )=772.602 E(ELEC)=-15250.429 | | E(HARM)=1702.190 E(CDIH)=10.943 E(NCS )=0.000 E(NOE )=21.776 | | 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 100 steps ----------------------- | E(kin)+E(total)=1039.589 E(kin)=340.136 temperature=22.795 | | Etotal =832.804 grad(E)=1.514 E(BOND)=175.345 E(ANGL)=133.135 | | E(DIHE)=8.727 E(IMPR)=9.030 E(VDW )=77.261 E(ELEC)=138.888 | | E(HARM)=535.778 E(CDIH)=3.982 E(NCS )=0.000 E(NOE )=3.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482415 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=184.475 E(kin)=7434.011 temperature=498.197 | | Etotal =-7249.536 grad(E)=37.693 E(BOND)=2659.620 E(ANGL)=1886.396 | | E(DIHE)=713.233 E(IMPR)=98.336 E(VDW )=734.314 E(ELEC)=-15188.684 | | E(HARM)=1814.865 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=25.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=256.888 E(kin)=7493.423 temperature=502.179 | | Etotal =-7236.535 grad(E)=37.544 E(BOND)=2682.051 E(ANGL)=1882.147 | | E(DIHE)=698.956 E(IMPR)=107.837 E(VDW )=829.202 E(ELEC)=-15312.831 | | E(HARM)=1835.442 E(CDIH)=9.030 E(NCS )=0.000 E(NOE )=31.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.180 E(kin)=72.032 temperature=4.827 | | Etotal =91.330 grad(E)=0.369 E(BOND)=89.104 E(ANGL)=46.616 | | E(DIHE)=5.235 E(IMPR)=3.326 E(VDW )=65.316 E(ELEC)=78.699 | | E(HARM)=26.307 E(CDIH)=3.410 E(NCS )=0.000 E(NOE )=2.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-100.928 E(kin)=7301.506 temperature=489.317 | | Etotal =-7402.433 grad(E)=37.163 E(BOND)=2629.196 E(ANGL)=1851.718 | | E(DIHE)=707.971 E(IMPR)=106.468 E(VDW )=791.469 E(ELEC)=-15271.230 | | E(HARM)=1746.607 E(CDIH)=10.306 E(NCS )=0.000 E(NOE )=25.062 | | 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 150 steps ----------------------- | E(kin)+E(total)=886.819 E(kin)=311.888 temperature=20.901 | | Etotal =692.038 grad(E)=1.283 E(BOND)=156.654 E(ANGL)=114.035 | | E(DIHE)=10.027 E(IMPR)=7.680 E(VDW )=78.189 E(ELEC)=125.658 | | E(HARM)=442.209 E(CDIH)=3.906 E(NCS )=0.000 E(NOE )=5.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 482570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482440 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=233.704 E(kin)=7519.210 temperature=503.907 | | Etotal =-7285.506 grad(E)=36.853 E(BOND)=2601.731 E(ANGL)=1819.270 | | E(DIHE)=722.540 E(IMPR)=110.233 E(VDW )=806.262 E(ELEC)=-15167.357 | | E(HARM)=1767.483 E(CDIH)=21.511 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=219.964 E(kin)=7453.023 temperature=499.472 | | Etotal =-7233.058 grad(E)=37.561 E(BOND)=2663.411 E(ANGL)=1863.875 | | E(DIHE)=721.157 E(IMPR)=105.880 E(VDW )=774.927 E(ELEC)=-15207.685 | | E(HARM)=1802.754 E(CDIH)=11.954 E(NCS )=0.000 E(NOE )=30.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.689 E(kin)=50.981 temperature=3.417 | | Etotal =52.046 grad(E)=0.403 E(BOND)=74.483 E(ANGL)=45.358 | | E(DIHE)=4.239 E(IMPR)=4.010 E(VDW )=17.062 E(ELEC)=56.690 | | E(HARM)=10.163 E(CDIH)=5.161 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-20.705 E(kin)=7339.385 temperature=491.856 | | Etotal =-7360.090 grad(E)=37.262 E(BOND)=2637.750 E(ANGL)=1854.758 | | E(DIHE)=711.268 E(IMPR)=106.321 E(VDW )=787.333 E(ELEC)=-15255.344 | | E(HARM)=1760.644 E(CDIH)=10.718 E(NCS )=0.000 E(NOE )=26.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=780.532 E(kin)=279.123 temperature=18.706 | | Etotal =604.354 grad(E)=1.143 E(BOND)=141.463 E(ANGL)=101.465 | | E(DIHE)=10.606 E(IMPR)=6.951 E(VDW )=68.623 E(ELEC)=115.771 | | E(HARM)=383.769 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=5.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.03152 -0.00255 -0.08208 ang. mom. [amu A/ps] :-113007.03885 -19491.43293 175186.08197 kin. ener. [Kcal/mol] : 2.31416 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: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5006 SELRPN: 0 atoms have been selected out of 5006 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.00021 -0.03167 0.04116 ang. mom. [amu A/ps] : -41639.11396 178854.32547-167782.98421 kin. ener. [Kcal/mol] : 0.80674 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 482622 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)=-74.297 E(kin)=7533.612 temperature=504.872 | | Etotal =-7607.909 grad(E)=36.410 E(BOND)=2601.731 E(ANGL)=1819.270 | | E(DIHE)=2167.620 E(IMPR)=110.233 E(VDW )=806.262 E(ELEC)=-15167.357 | | E(HARM)=0.000 E(CDIH)=21.511 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 | ------------------------------------------------------------------------------- NBONDS: found 482866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483574 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-361.293 E(kin)=7625.347 temperature=511.020 | | Etotal =-7986.640 grad(E)=36.035 E(BOND)=2473.360 E(ANGL)=2095.852 | | E(DIHE)=1764.602 E(IMPR)=138.830 E(VDW )=696.541 E(ELEC)=-15217.713 | | E(HARM)=0.000 E(CDIH)=17.221 E(NCS )=0.000 E(NOE )=44.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-143.039 E(kin)=7498.825 temperature=502.541 | | Etotal =-7641.864 grad(E)=36.625 E(BOND)=2557.859 E(ANGL)=2025.193 | | E(DIHE)=1951.206 E(IMPR)=134.677 E(VDW )=881.761 E(ELEC)=-15242.276 | | E(HARM)=0.000 E(CDIH)=14.785 E(NCS )=0.000 E(NOE )=34.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.558 E(kin)=78.293 temperature=5.247 | | Etotal =133.664 grad(E)=0.402 E(BOND)=69.800 E(ANGL)=71.608 | | E(DIHE)=115.081 E(IMPR)=12.908 E(VDW )=83.987 E(ELEC)=58.736 | | E(HARM)=0.000 E(CDIH)=4.176 E(NCS )=0.000 E(NOE )=4.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-862.600 E(kin)=7485.488 temperature=501.647 | | Etotal =-8348.088 grad(E)=35.818 E(BOND)=2421.448 E(ANGL)=2129.068 | | E(DIHE)=1651.776 E(IMPR)=169.246 E(VDW )=603.520 E(ELEC)=-15387.233 | | E(HARM)=0.000 E(CDIH)=23.496 E(NCS )=0.000 E(NOE )=40.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-687.246 E(kin)=7520.308 temperature=503.981 | | Etotal =-8207.554 grad(E)=35.957 E(BOND)=2468.614 E(ANGL)=2143.184 | | E(DIHE)=1691.733 E(IMPR)=161.794 E(VDW )=580.092 E(ELEC)=-15310.421 | | E(HARM)=0.000 E(CDIH)=15.681 E(NCS )=0.000 E(NOE )=41.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.467 E(kin)=65.878 temperature=4.415 | | Etotal =122.580 grad(E)=0.357 E(BOND)=64.915 E(ANGL)=40.751 | | E(DIHE)=22.928 E(IMPR)=8.612 E(VDW )=43.663 E(ELEC)=60.872 | | E(HARM)=0.000 E(CDIH)=3.415 E(NCS )=0.000 E(NOE )=6.467 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-415.142 E(kin)=7509.566 temperature=503.261 | | Etotal =-7924.709 grad(E)=36.291 E(BOND)=2513.236 E(ANGL)=2084.188 | | E(DIHE)=1821.470 E(IMPR)=148.236 E(VDW )=730.927 E(ELEC)=-15276.348 | | E(HARM)=0.000 E(CDIH)=15.233 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 100 steps ----------------------- | E(kin)+E(total)=294.840 E(kin)=73.146 temperature=4.902 | | Etotal =310.560 grad(E)=0.506 E(BOND)=80.834 E(ANGL)=82.914 | | E(DIHE)=154.001 E(IMPR)=17.442 E(VDW )=165.019 E(ELEC)=68.837 | | E(HARM)=0.000 E(CDIH)=3.841 E(NCS )=0.000 E(NOE )=6.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 487045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1180.698 E(kin)=7419.542 temperature=497.228 | | Etotal =-8600.240 grad(E)=35.935 E(BOND)=2373.442 E(ANGL)=2171.915 | | E(DIHE)=1629.318 E(IMPR)=168.734 E(VDW )=718.118 E(ELEC)=-15720.412 | | E(HARM)=0.000 E(CDIH)=9.749 E(NCS )=0.000 E(NOE )=48.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1030.920 E(kin)=7499.596 temperature=502.593 | | Etotal =-8530.516 grad(E)=35.557 E(BOND)=2419.651 E(ANGL)=2113.831 | | E(DIHE)=1642.591 E(IMPR)=159.249 E(VDW )=606.463 E(ELEC)=-15528.918 | | E(HARM)=0.000 E(CDIH)=13.283 E(NCS )=0.000 E(NOE )=43.334 | | 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 50 steps ----------------------- | E(kin)+E(total)=83.641 E(kin)=52.771 temperature=3.537 | | Etotal =92.781 grad(E)=0.282 E(BOND)=53.633 E(ANGL)=33.697 | | E(DIHE)=8.534 E(IMPR)=7.440 E(VDW )=36.432 E(ELEC)=87.030 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=6.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-620.401 E(kin)=7506.243 temperature=503.038 | | Etotal =-8126.645 grad(E)=36.046 E(BOND)=2482.041 E(ANGL)=2094.069 | | E(DIHE)=1761.843 E(IMPR)=151.907 E(VDW )=689.439 E(ELEC)=-15360.538 | | E(HARM)=0.000 E(CDIH)=14.583 E(NCS )=0.000 E(NOE )=40.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=380.195 E(kin)=67.210 temperature=4.504 | | Etotal =385.647 grad(E)=0.563 E(BOND)=85.213 E(ANGL)=71.811 | | E(DIHE)=151.478 E(IMPR)=15.755 E(VDW )=148.455 E(ELEC)=140.924 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1491.967 E(kin)=7471.383 temperature=500.702 | | Etotal =-8963.350 grad(E)=35.008 E(BOND)=2363.009 E(ANGL)=2086.764 | | E(DIHE)=1653.045 E(IMPR)=187.844 E(VDW )=817.836 E(ELEC)=-16132.649 | | E(HARM)=0.000 E(CDIH)=13.862 E(NCS )=0.000 E(NOE )=46.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1356.972 E(kin)=7499.182 temperature=502.565 | | Etotal =-8856.154 grad(E)=35.162 E(BOND)=2388.344 E(ANGL)=2080.702 | | E(DIHE)=1633.245 E(IMPR)=179.988 E(VDW )=775.830 E(ELEC)=-15976.702 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=49.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.187 E(kin)=56.340 temperature=3.776 | | Etotal =111.638 grad(E)=0.455 E(BOND)=61.086 E(ANGL)=37.243 | | E(DIHE)=7.620 E(IMPR)=3.458 E(VDW )=24.180 E(ELEC)=115.765 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=4.736 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-804.544 E(kin)=7504.478 temperature=502.920 | | Etotal =-8309.022 grad(E)=35.825 E(BOND)=2458.617 E(ANGL)=2090.727 | | E(DIHE)=1729.694 E(IMPR)=158.927 E(VDW )=711.037 E(ELEC)=-15514.579 | | E(HARM)=0.000 E(CDIH)=14.207 E(NCS )=0.000 E(NOE )=42.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=461.414 E(kin)=64.736 temperature=4.338 | | Etotal =463.080 grad(E)=0.660 E(BOND)=89.582 E(ANGL)=65.176 | | E(DIHE)=142.564 E(IMPR)=18.358 E(VDW )=134.443 E(ELEC)=299.050 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=7.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503807 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1746.754 E(kin)=7585.619 temperature=508.358 | | Etotal =-9332.374 grad(E)=34.391 E(BOND)=2334.229 E(ANGL)=2104.051 | | E(DIHE)=1586.242 E(IMPR)=203.680 E(VDW )=773.225 E(ELEC)=-16388.648 | | E(HARM)=0.000 E(CDIH)=16.883 E(NCS )=0.000 E(NOE )=37.965 | | 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)=-1571.297 E(kin)=7494.100 temperature=502.224 | | Etotal =-9065.398 grad(E)=35.044 E(BOND)=2379.129 E(ANGL)=2122.466 | | E(DIHE)=1616.451 E(IMPR)=191.784 E(VDW )=831.539 E(ELEC)=-16273.586 | | E(HARM)=0.000 E(CDIH)=17.533 E(NCS )=0.000 E(NOE )=49.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.580 E(kin)=51.990 temperature=3.484 | | Etotal =109.154 grad(E)=0.246 E(BOND)=57.497 E(ANGL)=33.315 | | E(DIHE)=21.568 E(IMPR)=10.846 E(VDW )=22.277 E(ELEC)=84.497 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=7.806 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-957.895 E(kin)=7502.402 temperature=502.781 | | Etotal =-8460.297 grad(E)=35.669 E(BOND)=2442.719 E(ANGL)=2097.075 | | E(DIHE)=1707.045 E(IMPR)=165.499 E(VDW )=735.137 E(ELEC)=-15666.381 | | E(HARM)=0.000 E(CDIH)=14.872 E(NCS )=0.000 E(NOE )=43.736 | | 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 250 steps ----------------------- | E(kin)+E(total)=515.356 E(kin)=62.534 temperature=4.191 | | Etotal =515.242 grad(E)=0.677 E(BOND)=89.956 E(ANGL)=61.494 | | E(DIHE)=135.663 E(IMPR)=21.584 E(VDW )=129.933 E(ELEC)=406.383 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=8.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 505536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511803 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1920.235 E(kin)=7394.653 temperature=495.560 | | Etotal =-9314.888 grad(E)=34.809 E(BOND)=2384.274 E(ANGL)=2118.237 | | E(DIHE)=1604.743 E(IMPR)=181.252 E(VDW )=708.205 E(ELEC)=-16358.987 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=35.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1877.479 E(kin)=7478.641 temperature=501.188 | | Etotal =-9356.120 grad(E)=34.698 E(BOND)=2345.071 E(ANGL)=2084.178 | | E(DIHE)=1594.986 E(IMPR)=184.443 E(VDW )=761.912 E(ELEC)=-16379.300 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=38.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.816 E(kin)=59.421 temperature=3.982 | | Etotal =59.566 grad(E)=0.227 E(BOND)=62.576 E(ANGL)=35.860 | | E(DIHE)=10.369 E(IMPR)=7.176 E(VDW )=47.834 E(ELEC)=52.464 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=5.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1111.159 E(kin)=7498.442 temperature=502.515 | | Etotal =-8609.601 grad(E)=35.507 E(BOND)=2426.445 E(ANGL)=2094.926 | | E(DIHE)=1688.369 E(IMPR)=168.656 E(VDW )=739.600 E(ELEC)=-15785.201 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=42.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=582.386 E(kin)=62.655 temperature=4.199 | | Etotal =577.302 grad(E)=0.722 E(BOND)=93.383 E(ANGL)=58.212 | | E(DIHE)=130.764 E(IMPR)=21.134 E(VDW )=120.622 E(ELEC)=456.807 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=8.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 513283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1965.839 E(kin)=7502.266 temperature=502.772 | | Etotal =-9468.104 grad(E)=34.605 E(BOND)=2348.396 E(ANGL)=2149.779 | | E(DIHE)=1567.863 E(IMPR)=179.155 E(VDW )=845.967 E(ELEC)=-16617.070 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=44.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.496 E(kin)=7468.588 temperature=500.515 | | Etotal =-9423.085 grad(E)=34.641 E(BOND)=2325.476 E(ANGL)=2100.022 | | E(DIHE)=1582.099 E(IMPR)=178.481 E(VDW )=730.837 E(ELEC)=-16392.822 | | E(HARM)=0.000 E(CDIH)=15.939 E(NCS )=0.000 E(NOE )=36.884 | | 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)=41.468 E(kin)=50.571 temperature=3.389 | | Etotal =59.869 grad(E)=0.181 E(BOND)=68.154 E(ANGL)=35.103 | | E(DIHE)=12.220 E(IMPR)=3.611 E(VDW )=92.357 E(ELEC)=121.473 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=2.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1231.636 E(kin)=7494.177 temperature=502.230 | | Etotal =-8725.813 grad(E)=35.384 E(BOND)=2412.020 E(ANGL)=2095.654 | | E(DIHE)=1673.187 E(IMPR)=170.060 E(VDW )=738.348 E(ELEC)=-15872.004 | | E(HARM)=0.000 E(CDIH)=14.944 E(NCS )=0.000 E(NOE )=41.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=614.860 E(kin)=61.962 temperature=4.152 | | Etotal =605.979 grad(E)=0.737 E(BOND)=96.884 E(ANGL)=55.532 | | E(DIHE)=126.730 E(IMPR)=19.913 E(VDW )=117.043 E(ELEC)=475.583 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2221.305 E(kin)=7455.521 temperature=499.639 | | Etotal =-9676.826 grad(E)=34.278 E(BOND)=2390.358 E(ANGL)=2042.717 | | E(DIHE)=1593.790 E(IMPR)=197.141 E(VDW )=720.531 E(ELEC)=-16689.088 | | E(HARM)=0.000 E(CDIH)=11.560 E(NCS )=0.000 E(NOE )=56.166 | | 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)=-2124.475 E(kin)=7491.380 temperature=502.042 | | Etotal =-9615.855 grad(E)=34.415 E(BOND)=2306.191 E(ANGL)=2079.641 | | E(DIHE)=1588.194 E(IMPR)=188.090 E(VDW )=721.242 E(ELEC)=-16552.664 | | E(HARM)=0.000 E(CDIH)=12.763 E(NCS )=0.000 E(NOE )=40.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.637 E(kin)=43.399 temperature=2.908 | | Etotal =67.633 grad(E)=0.235 E(BOND)=59.038 E(ANGL)=35.260 | | E(DIHE)=14.016 E(IMPR)=6.294 E(VDW )=39.422 E(ELEC)=63.715 | | E(HARM)=0.000 E(CDIH)=2.943 E(NCS )=0.000 E(NOE )=6.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1343.241 E(kin)=7493.828 temperature=502.206 | | Etotal =-8837.068 grad(E)=35.263 E(BOND)=2398.792 E(ANGL)=2093.652 | | E(DIHE)=1662.563 E(IMPR)=172.313 E(VDW )=736.210 E(ELEC)=-15957.086 | | E(HARM)=0.000 E(CDIH)=14.671 E(NCS )=0.000 E(NOE )=41.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=647.014 E(kin)=59.964 temperature=4.019 | | Etotal =639.159 grad(E)=0.765 E(BOND)=99.367 E(ANGL)=53.682 | | E(DIHE)=121.933 E(IMPR)=19.684 E(VDW )=110.512 E(ELEC)=499.086 | | E(HARM)=0.000 E(CDIH)=4.190 E(NCS )=0.000 E(NOE )=7.671 | | 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 530800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2295.307 E(kin)=7492.150 temperature=502.094 | | Etotal =-9787.457 grad(E)=33.869 E(BOND)=2326.325 E(ANGL)=2073.501 | | E(DIHE)=1509.264 E(IMPR)=188.548 E(VDW )=847.372 E(ELEC)=-16792.095 | | E(HARM)=0.000 E(CDIH)=12.247 E(NCS )=0.000 E(NOE )=47.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2252.174 E(kin)=7469.955 temperature=500.606 | | Etotal =-9722.129 grad(E)=34.307 E(BOND)=2296.135 E(ANGL)=2075.434 | | E(DIHE)=1561.758 E(IMPR)=189.859 E(VDW )=773.629 E(ELEC)=-16672.975 | | E(HARM)=0.000 E(CDIH)=15.386 E(NCS )=0.000 E(NOE )=38.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.755 E(kin)=45.371 temperature=3.041 | | Etotal =54.386 grad(E)=0.339 E(BOND)=48.586 E(ANGL)=32.290 | | E(DIHE)=27.405 E(IMPR)=5.119 E(VDW )=43.569 E(ELEC)=65.763 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=5.855 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-1444.233 E(kin)=7491.175 temperature=502.028 | | Etotal =-8935.408 grad(E)=35.156 E(BOND)=2387.386 E(ANGL)=2091.628 | | E(DIHE)=1651.363 E(IMPR)=174.263 E(VDW )=740.368 E(ELEC)=-16036.629 | | E(HARM)=0.000 E(CDIH)=14.751 E(NCS )=0.000 E(NOE )=41.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=673.658 E(kin)=59.001 temperature=3.954 | | Etotal =663.949 grad(E)=0.789 E(BOND)=100.398 E(ANGL)=52.060 | | E(DIHE)=119.594 E(IMPR)=19.435 E(VDW )=105.854 E(ELEC)=522.023 | | E(HARM)=0.000 E(CDIH)=4.221 E(NCS )=0.000 E(NOE )=7.557 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 538850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544109 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2258.774 E(kin)=7508.606 temperature=503.196 | | Etotal =-9767.380 grad(E)=33.977 E(BOND)=2334.524 E(ANGL)=2033.593 | | E(DIHE)=1588.546 E(IMPR)=173.550 E(VDW )=744.727 E(ELEC)=-16697.132 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=37.282 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2247.320 E(kin)=7457.641 temperature=499.781 | | Etotal =-9704.962 grad(E)=34.355 E(BOND)=2295.690 E(ANGL)=2070.536 | | E(DIHE)=1562.633 E(IMPR)=175.660 E(VDW )=839.446 E(ELEC)=-16706.543 | | E(HARM)=0.000 E(CDIH)=13.251 E(NCS )=0.000 E(NOE )=44.365 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.208 E(kin)=38.055 temperature=2.550 | | Etotal =36.926 grad(E)=0.271 E(BOND)=41.782 E(ANGL)=40.706 | | E(DIHE)=21.392 E(IMPR)=5.238 E(VDW )=59.608 E(ELEC)=55.140 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=4.027 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1524.542 E(kin)=7487.822 temperature=501.804 | | Etotal =-9012.364 grad(E)=35.076 E(BOND)=2378.216 E(ANGL)=2089.519 | | E(DIHE)=1642.490 E(IMPR)=174.403 E(VDW )=750.275 E(ELEC)=-16103.621 | | E(HARM)=0.000 E(CDIH)=14.601 E(NCS )=0.000 E(NOE )=41.754 | | 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 500 steps ----------------------- | E(kin)+E(total)=683.009 E(kin)=58.130 temperature=3.896 | | Etotal =670.955 grad(E)=0.791 E(BOND)=100.016 E(ANGL)=51.429 | | E(DIHE)=116.734 E(IMPR)=18.517 E(VDW )=106.412 E(ELEC)=534.745 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=7.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 545860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2348.033 E(kin)=7429.151 temperature=497.872 | | Etotal =-9777.185 grad(E)=34.258 E(BOND)=2341.012 E(ANGL)=2107.705 | | E(DIHE)=1528.838 E(IMPR)=172.855 E(VDW )=596.963 E(ELEC)=-16566.680 | | E(HARM)=0.000 E(CDIH)=10.628 E(NCS )=0.000 E(NOE )=31.494 | | 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)=-2313.723 E(kin)=7471.043 temperature=500.679 | | Etotal =-9784.767 grad(E)=34.216 E(BOND)=2276.128 E(ANGL)=2060.009 | | E(DIHE)=1557.856 E(IMPR)=173.982 E(VDW )=636.415 E(ELEC)=-16545.362 | | E(HARM)=0.000 E(CDIH)=16.206 E(NCS )=0.000 E(NOE )=40.000 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.830 E(kin)=33.105 temperature=2.219 | | Etotal =40.585 grad(E)=0.164 E(BOND)=46.135 E(ANGL)=39.216 | | E(DIHE)=26.325 E(IMPR)=4.411 E(VDW )=37.881 E(ELEC)=50.558 | | E(HARM)=0.000 E(CDIH)=5.000 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1596.286 E(kin)=7486.296 temperature=501.701 | | Etotal =-9082.582 grad(E)=34.998 E(BOND)=2368.935 E(ANGL)=2086.836 | | E(DIHE)=1634.796 E(IMPR)=174.364 E(VDW )=739.924 E(ELEC)=-16143.779 | | E(HARM)=0.000 E(CDIH)=14.747 E(NCS )=0.000 E(NOE )=41.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=689.674 E(kin)=56.522 temperature=3.788 | | Etotal =677.282 grad(E)=0.796 E(BOND)=100.740 E(ANGL)=51.149 | | E(DIHE)=114.206 E(IMPR)=17.706 E(VDW )=107.219 E(ELEC)=525.657 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=7.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554441 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2331.896 E(kin)=7357.208 temperature=493.050 | | Etotal =-9689.104 grad(E)=34.469 E(BOND)=2314.678 E(ANGL)=2111.492 | | E(DIHE)=1552.590 E(IMPR)=180.009 E(VDW )=663.592 E(ELEC)=-16553.390 | | E(HARM)=0.000 E(CDIH)=11.316 E(NCS )=0.000 E(NOE )=30.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2327.810 E(kin)=7457.581 temperature=499.777 | | Etotal =-9785.391 grad(E)=34.252 E(BOND)=2286.498 E(ANGL)=2044.789 | | E(DIHE)=1534.075 E(IMPR)=176.278 E(VDW )=687.141 E(ELEC)=-16568.954 | | E(HARM)=0.000 E(CDIH)=17.531 E(NCS )=0.000 E(NOE )=37.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.853 E(kin)=43.014 temperature=2.883 | | Etotal =43.341 grad(E)=0.336 E(BOND)=53.360 E(ANGL)=42.064 | | E(DIHE)=8.128 E(IMPR)=7.808 E(VDW )=38.733 E(ELEC)=58.087 | | E(HARM)=0.000 E(CDIH)=3.703 E(NCS )=0.000 E(NOE )=6.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1657.246 E(kin)=7483.904 temperature=501.541 | | Etotal =-9141.150 grad(E)=34.936 E(BOND)=2362.065 E(ANGL)=2083.332 | | E(DIHE)=1626.402 E(IMPR)=174.524 E(VDW )=735.526 E(ELEC)=-16179.210 | | E(HARM)=0.000 E(CDIH)=14.979 E(NCS )=0.000 E(NOE )=41.233 | | 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 600 steps ----------------------- | E(kin)+E(total)=690.579 E(kin)=56.087 temperature=3.759 | | Etotal =677.033 grad(E)=0.795 E(BOND)=100.296 E(ANGL)=51.776 | | E(DIHE)=112.856 E(IMPR)=17.109 E(VDW )=104.287 E(ELEC)=517.088 | | E(HARM)=0.000 E(CDIH)=4.320 E(NCS )=0.000 E(NOE )=7.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2289.861 E(kin)=7438.142 temperature=498.474 | | Etotal =-9728.002 grad(E)=34.803 E(BOND)=2362.750 E(ANGL)=2062.748 | | E(DIHE)=1523.057 E(IMPR)=185.388 E(VDW )=548.978 E(ELEC)=-16455.655 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=36.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2304.649 E(kin)=7458.581 temperature=499.844 | | Etotal =-9763.230 grad(E)=34.303 E(BOND)=2278.387 E(ANGL)=2071.446 | | E(DIHE)=1544.023 E(IMPR)=180.888 E(VDW )=606.873 E(ELEC)=-16496.181 | | E(HARM)=0.000 E(CDIH)=14.455 E(NCS )=0.000 E(NOE )=36.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.912 E(kin)=55.513 temperature=3.720 | | Etotal =56.043 grad(E)=0.302 E(BOND)=57.465 E(ANGL)=45.423 | | E(DIHE)=8.527 E(IMPR)=3.962 E(VDW )=34.479 E(ELEC)=55.107 | | E(HARM)=0.000 E(CDIH)=3.509 E(NCS )=0.000 E(NOE )=4.457 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1707.046 E(kin)=7481.956 temperature=501.410 | | Etotal =-9189.002 grad(E)=34.887 E(BOND)=2355.629 E(ANGL)=2082.418 | | E(DIHE)=1620.065 E(IMPR)=175.013 E(VDW )=725.629 E(ELEC)=-16203.593 | | E(HARM)=0.000 E(CDIH)=14.938 E(NCS )=0.000 E(NOE )=40.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=685.579 E(kin)=56.448 temperature=3.783 | | Etotal =671.442 grad(E)=0.787 E(BOND)=100.183 E(ANGL)=51.413 | | E(DIHE)=110.654 E(IMPR)=16.562 E(VDW )=106.329 E(ELEC)=504.162 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=7.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2362.867 E(kin)=7498.007 temperature=502.486 | | Etotal =-9860.873 grad(E)=34.327 E(BOND)=2319.262 E(ANGL)=2032.854 | | E(DIHE)=1493.818 E(IMPR)=191.679 E(VDW )=792.654 E(ELEC)=-16736.559 | | E(HARM)=0.000 E(CDIH)=8.805 E(NCS )=0.000 E(NOE )=36.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.325 E(kin)=7470.258 temperature=500.627 | | Etotal =-9830.583 grad(E)=34.278 E(BOND)=2291.024 E(ANGL)=2069.853 | | E(DIHE)=1520.879 E(IMPR)=186.373 E(VDW )=680.159 E(ELEC)=-16631.887 | | E(HARM)=0.000 E(CDIH)=15.548 E(NCS )=0.000 E(NOE )=37.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.867 E(kin)=50.386 temperature=3.377 | | Etotal =47.558 grad(E)=0.342 E(BOND)=64.642 E(ANGL)=32.880 | | E(DIHE)=17.682 E(IMPR)=7.795 E(VDW )=69.146 E(ELEC)=90.638 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=4.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1753.709 E(kin)=7481.120 temperature=501.354 | | Etotal =-9234.829 grad(E)=34.844 E(BOND)=2351.014 E(ANGL)=2081.520 | | E(DIHE)=1612.981 E(IMPR)=175.825 E(VDW )=722.382 E(ELEC)=-16234.185 | | E(HARM)=0.000 E(CDIH)=14.982 E(NCS )=0.000 E(NOE )=40.653 | | 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 700 steps ----------------------- | E(kin)+E(total)=681.746 E(kin)=56.117 temperature=3.761 | | Etotal =667.903 grad(E)=0.779 E(BOND)=99.474 E(ANGL)=50.420 | | E(DIHE)=109.747 E(IMPR)=16.359 E(VDW )=104.771 E(ELEC)=498.776 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=7.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578845 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2281.935 E(kin)=7467.808 temperature=500.462 | | Etotal =-9749.743 grad(E)=34.415 E(BOND)=2358.096 E(ANGL)=1993.240 | | E(DIHE)=1510.819 E(IMPR)=181.272 E(VDW )=725.033 E(ELEC)=-16581.257 | | E(HARM)=0.000 E(CDIH)=18.177 E(NCS )=0.000 E(NOE )=44.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2338.945 E(kin)=7449.734 temperature=499.251 | | Etotal =-9788.679 grad(E)=34.406 E(BOND)=2308.111 E(ANGL)=2027.055 | | E(DIHE)=1526.938 E(IMPR)=186.926 E(VDW )=747.147 E(ELEC)=-16646.978 | | E(HARM)=0.000 E(CDIH)=14.791 E(NCS )=0.000 E(NOE )=47.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.241 E(kin)=56.683 temperature=3.799 | | Etotal =64.111 grad(E)=0.470 E(BOND)=69.639 E(ANGL)=43.921 | | E(DIHE)=17.972 E(IMPR)=2.745 E(VDW )=36.135 E(ELEC)=66.594 | | E(HARM)=0.000 E(CDIH)=3.051 E(NCS )=0.000 E(NOE )=6.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1792.725 E(kin)=7479.028 temperature=501.214 | | Etotal =-9271.752 grad(E)=34.814 E(BOND)=2348.154 E(ANGL)=2077.889 | | E(DIHE)=1607.244 E(IMPR)=176.565 E(VDW )=724.033 E(ELEC)=-16261.705 | | E(HARM)=0.000 E(CDIH)=14.969 E(NCS )=0.000 E(NOE )=41.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=674.639 E(kin)=56.698 temperature=3.800 | | Etotal =660.088 grad(E)=0.771 E(BOND)=98.353 E(ANGL)=51.825 | | E(DIHE)=108.276 E(IMPR)=16.060 E(VDW )=101.835 E(ELEC)=493.042 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=7.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582731 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2399.658 E(kin)=7573.846 temperature=507.569 | | Etotal =-9973.504 grad(E)=33.572 E(BOND)=2233.281 E(ANGL)=1909.712 | | E(DIHE)=1538.048 E(IMPR)=157.893 E(VDW )=784.719 E(ELEC)=-16655.665 | | E(HARM)=0.000 E(CDIH)=21.161 E(NCS )=0.000 E(NOE )=37.346 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2319.513 E(kin)=7477.909 temperature=501.139 | | Etotal =-9797.422 grad(E)=34.398 E(BOND)=2308.738 E(ANGL)=2035.625 | | E(DIHE)=1526.739 E(IMPR)=178.340 E(VDW )=766.242 E(ELEC)=-16673.958 | | E(HARM)=0.000 E(CDIH)=16.756 E(NCS )=0.000 E(NOE )=44.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.459 E(kin)=55.967 temperature=3.751 | | Etotal =70.159 grad(E)=0.408 E(BOND)=62.130 E(ANGL)=60.518 | | E(DIHE)=8.437 E(IMPR)=8.856 E(VDW )=35.115 E(ELEC)=100.011 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=7.924 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1825.649 E(kin)=7478.958 temperature=501.210 | | Etotal =-9304.607 grad(E)=34.788 E(BOND)=2345.690 E(ANGL)=2075.248 | | E(DIHE)=1602.213 E(IMPR)=176.676 E(VDW )=726.671 E(ELEC)=-16287.470 | | E(HARM)=0.000 E(CDIH)=15.081 E(NCS )=0.000 E(NOE )=41.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=665.602 E(kin)=56.654 temperature=3.797 | | Etotal =651.907 grad(E)=0.760 E(BOND)=96.959 E(ANGL)=53.400 | | E(DIHE)=106.655 E(IMPR)=15.713 E(VDW )=99.517 E(ELEC)=488.345 | | E(HARM)=0.000 E(CDIH)=4.204 E(NCS )=0.000 E(NOE )=7.578 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585701 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2501.820 E(kin)=7386.589 temperature=495.019 | | Etotal =-9888.409 grad(E)=33.828 E(BOND)=2285.904 E(ANGL)=2085.390 | | E(DIHE)=1533.598 E(IMPR)=168.466 E(VDW )=665.428 E(ELEC)=-16694.149 | | E(HARM)=0.000 E(CDIH)=18.481 E(NCS )=0.000 E(NOE )=48.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2435.329 E(kin)=7468.749 temperature=500.525 | | Etotal =-9904.078 grad(E)=34.184 E(BOND)=2291.527 E(ANGL)=2019.347 | | E(DIHE)=1524.958 E(IMPR)=170.466 E(VDW )=688.621 E(ELEC)=-16660.196 | | E(HARM)=0.000 E(CDIH)=16.203 E(NCS )=0.000 E(NOE )=44.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.340 E(kin)=56.998 temperature=3.820 | | Etotal =79.231 grad(E)=0.268 E(BOND)=60.135 E(ANGL)=44.713 | | E(DIHE)=7.881 E(IMPR)=7.047 E(VDW )=58.042 E(ELEC)=50.517 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=5.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1861.513 E(kin)=7478.357 temperature=501.169 | | Etotal =-9339.870 grad(E)=34.753 E(BOND)=2342.504 E(ANGL)=2071.959 | | E(DIHE)=1597.668 E(IMPR)=176.311 E(VDW )=724.433 E(ELEC)=-16309.395 | | E(HARM)=0.000 E(CDIH)=15.147 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=661.628 E(kin)=56.725 temperature=3.801 | | Etotal =648.266 grad(E)=0.753 E(BOND)=96.037 E(ANGL)=54.538 | | E(DIHE)=105.072 E(IMPR)=15.409 E(VDW )=97.977 E(ELEC)=481.969 | | E(HARM)=0.000 E(CDIH)=4.179 E(NCS )=0.000 E(NOE )=7.523 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2327.345 E(kin)=7410.469 temperature=496.620 | | Etotal =-9737.814 grad(E)=34.677 E(BOND)=2236.272 E(ANGL)=2147.640 | | E(DIHE)=1527.502 E(IMPR)=157.363 E(VDW )=525.919 E(ELEC)=-16378.308 | | E(HARM)=0.000 E(CDIH)=17.782 E(NCS )=0.000 E(NOE )=28.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2359.863 E(kin)=7442.143 temperature=498.742 | | Etotal =-9802.007 grad(E)=34.226 E(BOND)=2284.227 E(ANGL)=2075.959 | | E(DIHE)=1528.044 E(IMPR)=173.037 E(VDW )=589.146 E(ELEC)=-16510.326 | | E(HARM)=0.000 E(CDIH)=18.404 E(NCS )=0.000 E(NOE )=39.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.049 E(kin)=46.155 temperature=3.093 | | Etotal =49.594 grad(E)=0.363 E(BOND)=62.060 E(ANGL)=37.936 | | E(DIHE)=4.222 E(IMPR)=6.185 E(VDW )=56.044 E(ELEC)=86.192 | | E(HARM)=0.000 E(CDIH)=4.705 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1889.199 E(kin)=7476.345 temperature=501.035 | | Etotal =-9365.544 grad(E)=34.724 E(BOND)=2339.267 E(ANGL)=2072.182 | | E(DIHE)=1593.800 E(IMPR)=176.129 E(VDW )=716.917 E(ELEC)=-16320.558 | | E(HARM)=0.000 E(CDIH)=15.328 E(NCS )=0.000 E(NOE )=41.392 | | 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 900 steps ----------------------- | E(kin)+E(total)=653.124 E(kin)=56.799 temperature=3.806 | | Etotal =638.939 grad(E)=0.747 E(BOND)=95.409 E(ANGL)=53.758 | | E(DIHE)=103.354 E(IMPR)=15.064 E(VDW )=101.000 E(ELEC)=471.083 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=7.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2370.424 E(kin)=7453.809 temperature=499.524 | | Etotal =-9824.233 grad(E)=34.558 E(BOND)=2242.089 E(ANGL)=1983.690 | | E(DIHE)=1562.092 E(IMPR)=157.495 E(VDW )=585.511 E(ELEC)=-16408.296 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=37.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2384.411 E(kin)=7468.130 temperature=500.484 | | Etotal =-9852.541 grad(E)=34.273 E(BOND)=2281.793 E(ANGL)=2023.941 | | E(DIHE)=1529.837 E(IMPR)=164.526 E(VDW )=566.966 E(ELEC)=-16469.511 | | E(HARM)=0.000 E(CDIH)=14.028 E(NCS )=0.000 E(NOE )=35.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.391 E(kin)=43.322 temperature=2.903 | | Etotal =46.470 grad(E)=0.243 E(BOND)=57.074 E(ANGL)=36.559 | | E(DIHE)=8.968 E(IMPR)=6.086 E(VDW )=20.607 E(ELEC)=53.345 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=5.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1915.263 E(kin)=7475.913 temperature=501.006 | | Etotal =-9391.176 grad(E)=34.700 E(BOND)=2336.242 E(ANGL)=2069.643 | | E(DIHE)=1590.434 E(IMPR)=175.518 E(VDW )=709.024 E(ELEC)=-16328.398 | | E(HARM)=0.000 E(CDIH)=15.259 E(NCS )=0.000 E(NOE )=41.102 | | 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 950 steps ----------------------- | E(kin)+E(total)=645.295 E(kin)=56.200 temperature=3.766 | | Etotal =631.424 grad(E)=0.736 E(BOND)=94.657 E(ANGL)=54.076 | | E(DIHE)=101.628 E(IMPR)=14.955 E(VDW )=103.959 E(ELEC)=459.887 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=7.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2420.597 E(kin)=7533.451 temperature=504.862 | | Etotal =-9954.048 grad(E)=33.370 E(BOND)=2160.389 E(ANGL)=2034.562 | | E(DIHE)=1521.136 E(IMPR)=186.729 E(VDW )=518.572 E(ELEC)=-16443.368 | | E(HARM)=0.000 E(CDIH)=22.225 E(NCS )=0.000 E(NOE )=45.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2360.195 E(kin)=7466.121 temperature=500.349 | | Etotal =-9826.316 grad(E)=34.252 E(BOND)=2282.951 E(ANGL)=2031.236 | | E(DIHE)=1543.096 E(IMPR)=179.845 E(VDW )=574.375 E(ELEC)=-16488.512 | | E(HARM)=0.000 E(CDIH)=12.484 E(NCS )=0.000 E(NOE )=38.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.235 E(kin)=41.394 temperature=2.774 | | Etotal =52.604 grad(E)=0.332 E(BOND)=58.002 E(ANGL)=27.372 | | E(DIHE)=14.245 E(IMPR)=8.123 E(VDW )=27.371 E(ELEC)=52.620 | | E(HARM)=0.000 E(CDIH)=3.681 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1937.509 E(kin)=7475.423 temperature=500.973 | | Etotal =-9412.933 grad(E)=34.677 E(BOND)=2333.577 E(ANGL)=2067.722 | | E(DIHE)=1588.067 E(IMPR)=175.734 E(VDW )=702.292 E(ELEC)=-16336.404 | | E(HARM)=0.000 E(CDIH)=15.121 E(NCS )=0.000 E(NOE )=40.957 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=636.417 E(kin)=55.595 temperature=3.726 | | Etotal =622.811 grad(E)=0.728 E(BOND)=93.888 E(ANGL)=53.717 | | E(DIHE)=99.641 E(IMPR)=14.719 E(VDW )=105.668 E(ELEC)=449.752 | | E(HARM)=0.000 E(CDIH)=4.257 E(NCS )=0.000 E(NOE )=7.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2301.802 E(kin)=7511.511 temperature=503.391 | | Etotal =-9813.312 grad(E)=34.056 E(BOND)=2242.669 E(ANGL)=1997.186 | | E(DIHE)=1515.890 E(IMPR)=173.925 E(VDW )=538.506 E(ELEC)=-16338.051 | | E(HARM)=0.000 E(CDIH)=18.659 E(NCS )=0.000 E(NOE )=37.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2354.300 E(kin)=7446.878 temperature=499.060 | | Etotal =-9801.178 grad(E)=34.284 E(BOND)=2278.229 E(ANGL)=2052.898 | | E(DIHE)=1530.018 E(IMPR)=183.575 E(VDW )=528.342 E(ELEC)=-16426.737 | | E(HARM)=0.000 E(CDIH)=14.259 E(NCS )=0.000 E(NOE )=38.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.367 E(kin)=41.186 temperature=2.760 | | Etotal =55.550 grad(E)=0.348 E(BOND)=55.213 E(ANGL)=30.986 | | E(DIHE)=6.702 E(IMPR)=7.877 E(VDW )=23.726 E(ELEC)=52.775 | | E(HARM)=0.000 E(CDIH)=3.443 E(NCS )=0.000 E(NOE )=3.707 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1957.356 E(kin)=7474.064 temperature=500.882 | | Etotal =-9431.420 grad(E)=34.659 E(BOND)=2330.942 E(ANGL)=2067.016 | | E(DIHE)=1585.303 E(IMPR)=176.108 E(VDW )=694.009 E(ELEC)=-16340.705 | | E(HARM)=0.000 E(CDIH)=15.080 E(NCS )=0.000 E(NOE )=40.828 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=627.451 E(kin)=55.329 temperature=3.708 | | Etotal =613.519 grad(E)=0.719 E(BOND)=93.163 E(ANGL)=52.951 | | E(DIHE)=98.033 E(IMPR)=14.563 E(VDW )=109.696 E(ELEC)=439.485 | | E(HARM)=0.000 E(CDIH)=4.226 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 590506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591616 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2387.737 E(kin)=7478.117 temperature=501.153 | | Etotal =-9865.853 grad(E)=34.711 E(BOND)=2236.518 E(ANGL)=2044.415 | | E(DIHE)=1514.128 E(IMPR)=166.724 E(VDW )=560.123 E(ELEC)=-16439.108 | | E(HARM)=0.000 E(CDIH)=9.920 E(NCS )=0.000 E(NOE )=41.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2396.693 E(kin)=7472.795 temperature=500.797 | | Etotal =-9869.488 grad(E)=34.296 E(BOND)=2290.089 E(ANGL)=2028.408 | | E(DIHE)=1524.612 E(IMPR)=175.786 E(VDW )=571.453 E(ELEC)=-16512.925 | | E(HARM)=0.000 E(CDIH)=12.787 E(NCS )=0.000 E(NOE )=40.301 | | 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)=39.320 E(kin)=52.045 temperature=3.488 | | Etotal =55.501 grad(E)=0.427 E(BOND)=56.852 E(ANGL)=30.867 | | E(DIHE)=6.169 E(IMPR)=5.866 E(VDW )=20.920 E(ELEC)=56.490 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=3.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1977.326 E(kin)=7474.006 temperature=500.878 | | Etotal =-9451.333 grad(E)=34.642 E(BOND)=2329.085 E(ANGL)=2065.262 | | E(DIHE)=1582.544 E(IMPR)=176.093 E(VDW )=688.438 E(ELEC)=-16348.533 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=40.804 | | 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 1100 steps ----------------------- | E(kin)+E(total)=619.875 E(kin)=55.185 temperature=3.698 | | Etotal =606.434 grad(E)=0.713 E(BOND)=92.218 E(ANGL)=52.767 | | E(DIHE)=96.619 E(IMPR)=14.283 E(VDW )=110.263 E(ELEC)=431.045 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=7.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2400.151 E(kin)=7479.519 temperature=501.247 | | Etotal =-9879.669 grad(E)=34.666 E(BOND)=2206.279 E(ANGL)=2072.864 | | E(DIHE)=1518.591 E(IMPR)=171.568 E(VDW )=500.441 E(ELEC)=-16413.551 | | E(HARM)=0.000 E(CDIH)=20.158 E(NCS )=0.000 E(NOE )=43.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.820 E(kin)=7463.579 temperature=500.179 | | Etotal =-9836.400 grad(E)=34.258 E(BOND)=2273.009 E(ANGL)=2053.556 | | E(DIHE)=1515.022 E(IMPR)=163.798 E(VDW )=478.190 E(ELEC)=-16371.510 | | E(HARM)=0.000 E(CDIH)=12.496 E(NCS )=0.000 E(NOE )=39.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.676 E(kin)=53.102 temperature=3.559 | | Etotal =62.911 grad(E)=0.373 E(BOND)=53.234 E(ANGL)=41.844 | | E(DIHE)=9.856 E(IMPR)=5.057 E(VDW )=39.056 E(ELEC)=83.825 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=7.467 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1994.522 E(kin)=7473.553 temperature=500.847 | | Etotal =-9468.075 grad(E)=34.626 E(BOND)=2326.646 E(ANGL)=2064.753 | | E(DIHE)=1579.608 E(IMPR)=175.559 E(VDW )=679.297 E(ELEC)=-16349.532 | | E(HARM)=0.000 E(CDIH)=14.868 E(NCS )=0.000 E(NOE )=40.727 | | 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 1150 steps ----------------------- | E(kin)+E(total)=611.634 E(kin)=55.137 temperature=3.695 | | Etotal =598.424 grad(E)=0.706 E(BOND)=91.588 E(ANGL)=52.394 | | E(DIHE)=95.515 E(IMPR)=14.231 E(VDW )=116.335 E(ELEC)=421.959 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=7.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594409 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2382.560 E(kin)=7405.983 temperature=496.319 | | Etotal =-9788.543 grad(E)=34.819 E(BOND)=2275.967 E(ANGL)=2145.667 | | E(DIHE)=1511.700 E(IMPR)=175.891 E(VDW )=491.821 E(ELEC)=-16432.738 | | E(HARM)=0.000 E(CDIH)=14.348 E(NCS )=0.000 E(NOE )=28.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.160 E(kin)=7456.801 temperature=499.725 | | Etotal =-9896.961 grad(E)=34.250 E(BOND)=2274.517 E(ANGL)=2037.994 | | E(DIHE)=1512.268 E(IMPR)=169.542 E(VDW )=510.657 E(ELEC)=-16460.877 | | E(HARM)=0.000 E(CDIH)=16.973 E(NCS )=0.000 E(NOE )=41.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.771 E(kin)=47.063 temperature=3.154 | | Etotal =55.382 grad(E)=0.319 E(BOND)=45.707 E(ANGL)=43.086 | | E(DIHE)=9.357 E(IMPR)=7.184 E(VDW )=39.891 E(ELEC)=67.831 | | E(HARM)=0.000 E(CDIH)=5.085 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 1200 steps ----------------------------- | E(kin)+E(total)=-2013.090 E(kin)=7472.855 temperature=500.801 | | Etotal =-9485.945 grad(E)=34.610 E(BOND)=2324.474 E(ANGL)=2063.638 | | E(DIHE)=1576.803 E(IMPR)=175.308 E(VDW )=672.270 E(ELEC)=-16354.172 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=40.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=605.368 E(kin)=54.926 temperature=3.681 | | Etotal =592.168 grad(E)=0.698 E(BOND)=90.744 E(ANGL)=52.313 | | E(DIHE)=94.487 E(IMPR)=14.060 E(VDW )=119.046 E(ELEC)=413.905 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595797 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2464.176 E(kin)=7461.224 temperature=500.021 | | Etotal =-9925.400 grad(E)=34.178 E(BOND)=2246.176 E(ANGL)=2134.719 | | E(DIHE)=1489.213 E(IMPR)=187.260 E(VDW )=521.781 E(ELEC)=-16546.910 | | E(HARM)=0.000 E(CDIH)=9.846 E(NCS )=0.000 E(NOE )=32.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2460.252 E(kin)=7471.295 temperature=500.696 | | Etotal =-9931.547 grad(E)=34.227 E(BOND)=2272.277 E(ANGL)=2057.497 | | E(DIHE)=1496.218 E(IMPR)=178.241 E(VDW )=533.399 E(ELEC)=-16520.779 | | E(HARM)=0.000 E(CDIH)=15.070 E(NCS )=0.000 E(NOE )=36.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.923 E(kin)=52.196 temperature=3.498 | | Etotal =54.226 grad(E)=0.440 E(BOND)=53.660 E(ANGL)=47.593 | | E(DIHE)=3.818 E(IMPR)=5.028 E(VDW )=24.104 E(ELEC)=35.307 | | E(HARM)=0.000 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=5.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2030.976 E(kin)=7472.793 temperature=500.796 | | Etotal =-9503.769 grad(E)=34.595 E(BOND)=2322.387 E(ANGL)=2063.392 | | E(DIHE)=1573.579 E(IMPR)=175.425 E(VDW )=666.715 E(ELEC)=-16360.836 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=40.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=599.605 E(kin)=54.820 temperature=3.674 | | Etotal =586.838 grad(E)=0.694 E(BOND)=90.138 E(ANGL)=52.147 | | E(DIHE)=93.918 E(IMPR)=13.825 E(VDW )=119.870 E(ELEC)=406.916 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=7.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2493.105 E(kin)=7499.139 temperature=502.562 | | Etotal =-9992.244 grad(E)=34.040 E(BOND)=2273.671 E(ANGL)=2074.487 | | E(DIHE)=1491.517 E(IMPR)=168.768 E(VDW )=629.938 E(ELEC)=-16674.804 | | E(HARM)=0.000 E(CDIH)=9.503 E(NCS )=0.000 E(NOE )=34.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2472.682 E(kin)=7465.042 temperature=500.277 | | Etotal =-9937.724 grad(E)=34.283 E(BOND)=2279.305 E(ANGL)=2062.743 | | E(DIHE)=1492.044 E(IMPR)=170.530 E(VDW )=524.173 E(ELEC)=-16516.706 | | E(HARM)=0.000 E(CDIH)=12.140 E(NCS )=0.000 E(NOE )=38.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.412 E(kin)=42.708 temperature=2.862 | | Etotal =51.259 grad(E)=0.348 E(BOND)=44.842 E(ANGL)=35.592 | | E(DIHE)=6.308 E(IMPR)=6.291 E(VDW )=55.305 E(ELEC)=75.524 | | E(HARM)=0.000 E(CDIH)=4.058 E(NCS )=0.000 E(NOE )=8.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-2047.965 E(kin)=7472.495 temperature=500.776 | | Etotal =-9520.460 grad(E)=34.583 E(BOND)=2320.730 E(ANGL)=2063.367 | | E(DIHE)=1570.443 E(IMPR)=175.237 E(VDW )=661.233 E(ELEC)=-16366.831 | | E(HARM)=0.000 E(CDIH)=14.852 E(NCS )=0.000 E(NOE )=40.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=594.089 E(kin)=54.425 temperature=3.647 | | Etotal =581.549 grad(E)=0.686 E(BOND)=89.210 E(ANGL)=51.608 | | E(DIHE)=93.428 E(IMPR)=13.645 E(VDW )=121.183 E(ELEC)=400.412 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2513.815 E(kin)=7399.360 temperature=495.875 | | Etotal =-9913.175 grad(E)=34.610 E(BOND)=2362.403 E(ANGL)=2009.458 | | E(DIHE)=1502.654 E(IMPR)=170.900 E(VDW )=496.760 E(ELEC)=-16509.276 | | E(HARM)=0.000 E(CDIH)=9.087 E(NCS )=0.000 E(NOE )=44.840 | | 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)=-2517.296 E(kin)=7462.157 temperature=500.084 | | Etotal =-9979.453 grad(E)=34.276 E(BOND)=2274.379 E(ANGL)=2037.752 | | E(DIHE)=1502.543 E(IMPR)=168.351 E(VDW )=536.596 E(ELEC)=-16546.485 | | E(HARM)=0.000 E(CDIH)=11.408 E(NCS )=0.000 E(NOE )=36.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.743 E(kin)=41.733 temperature=2.797 | | Etotal =44.476 grad(E)=0.254 E(BOND)=45.405 E(ANGL)=38.889 | | E(DIHE)=9.058 E(IMPR)=4.831 E(VDW )=74.998 E(ELEC)=104.893 | | E(HARM)=0.000 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=5.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2065.348 E(kin)=7472.112 temperature=500.751 | | Etotal =-9537.459 grad(E)=34.571 E(BOND)=2319.013 E(ANGL)=2062.418 | | E(DIHE)=1567.928 E(IMPR)=174.982 E(VDW )=656.617 E(ELEC)=-16373.485 | | E(HARM)=0.000 E(CDIH)=14.724 E(NCS )=0.000 E(NOE )=40.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=589.698 E(kin)=54.043 temperature=3.622 | | Etotal =577.287 grad(E)=0.678 E(BOND)=88.411 E(ANGL)=51.422 | | E(DIHE)=92.590 E(IMPR)=13.485 E(VDW )=122.081 E(ELEC)=394.905 | | E(HARM)=0.000 E(CDIH)=4.335 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 599269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2392.486 E(kin)=7566.096 temperature=507.049 | | Etotal =-9958.583 grad(E)=34.364 E(BOND)=2337.902 E(ANGL)=2033.672 | | E(DIHE)=1492.694 E(IMPR)=163.113 E(VDW )=547.346 E(ELEC)=-16598.830 | | E(HARM)=0.000 E(CDIH)=17.871 E(NCS )=0.000 E(NOE )=47.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.461 E(kin)=7449.915 temperature=499.263 | | Etotal =-9838.377 grad(E)=34.381 E(BOND)=2282.524 E(ANGL)=2067.025 | | E(DIHE)=1510.553 E(IMPR)=169.454 E(VDW )=539.699 E(ELEC)=-16464.969 | | E(HARM)=0.000 E(CDIH)=14.370 E(NCS )=0.000 E(NOE )=42.966 | | 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)=68.951 E(kin)=55.808 temperature=3.740 | | Etotal =73.548 grad(E)=0.242 E(BOND)=57.278 E(ANGL)=38.132 | | E(DIHE)=9.652 E(IMPR)=4.397 E(VDW )=39.059 E(ELEC)=58.730 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=5.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2076.887 E(kin)=7471.319 temperature=500.698 | | Etotal =-9548.206 grad(E)=34.564 E(BOND)=2317.710 E(ANGL)=2062.583 | | E(DIHE)=1565.879 E(IMPR)=174.784 E(VDW )=652.441 E(ELEC)=-16376.752 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=40.437 | | E(COUP)=0.000 E(CARB)=0.000 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)=582.314 E(kin)=54.264 temperature=3.637 | | Etotal =569.798 grad(E)=0.668 E(BOND)=87.752 E(ANGL)=51.014 | | E(DIHE)=91.561 E(IMPR)=13.308 E(VDW )=122.052 E(ELEC)=388.319 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2502.657 E(kin)=7506.595 temperature=503.062 | | Etotal =-10009.252 grad(E)=33.863 E(BOND)=2295.158 E(ANGL)=1994.519 | | E(DIHE)=1477.239 E(IMPR)=175.150 E(VDW )=516.449 E(ELEC)=-16512.818 | | E(HARM)=0.000 E(CDIH)=7.621 E(NCS )=0.000 E(NOE )=37.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2502.517 E(kin)=7471.901 temperature=500.737 | | Etotal =-9974.419 grad(E)=34.250 E(BOND)=2268.435 E(ANGL)=2025.690 | | E(DIHE)=1496.181 E(IMPR)=167.144 E(VDW )=504.227 E(ELEC)=-16487.289 | | E(HARM)=0.000 E(CDIH)=12.783 E(NCS )=0.000 E(NOE )=38.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.020 E(kin)=44.712 temperature=2.996 | | Etotal =41.407 grad(E)=0.277 E(BOND)=51.286 E(ANGL)=29.177 | | E(DIHE)=7.063 E(IMPR)=3.046 E(VDW )=17.686 E(ELEC)=41.808 | | E(HARM)=0.000 E(CDIH)=4.590 E(NCS )=0.000 E(NOE )=8.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2091.564 E(kin)=7471.339 temperature=500.699 | | Etotal =-9562.903 grad(E)=34.554 E(BOND)=2316.011 E(ANGL)=2061.311 | | E(DIHE)=1563.476 E(IMPR)=174.521 E(VDW )=647.330 E(ELEC)=-16380.564 | | E(HARM)=0.000 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=40.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=577.459 E(kin)=53.963 temperature=3.616 | | Etotal =565.315 grad(E)=0.661 E(BOND)=87.215 E(ANGL)=50.866 | | E(DIHE)=90.872 E(IMPR)=13.162 E(VDW )=122.984 E(ELEC)=382.177 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=7.200 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2530.277 E(kin)=7512.085 temperature=503.430 | | Etotal =-10042.361 grad(E)=33.654 E(BOND)=2244.560 E(ANGL)=1998.672 | | E(DIHE)=1469.622 E(IMPR)=180.567 E(VDW )=387.000 E(ELEC)=-16389.367 | | E(HARM)=0.000 E(CDIH)=18.005 E(NCS )=0.000 E(NOE )=48.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2535.195 E(kin)=7463.416 temperature=500.168 | | Etotal =-9998.611 grad(E)=34.290 E(BOND)=2266.653 E(ANGL)=2014.249 | | E(DIHE)=1461.373 E(IMPR)=178.561 E(VDW )=461.514 E(ELEC)=-16442.136 | | E(HARM)=0.000 E(CDIH)=14.886 E(NCS )=0.000 E(NOE )=46.291 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.507 E(kin)=35.830 temperature=2.401 | | Etotal =39.526 grad(E)=0.260 E(BOND)=50.835 E(ANGL)=38.105 | | E(DIHE)=8.193 E(IMPR)=3.362 E(VDW )=32.761 E(ELEC)=53.354 | | E(HARM)=0.000 E(CDIH)=3.812 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2106.352 E(kin)=7471.075 temperature=500.681 | | Etotal =-9577.427 grad(E)=34.545 E(BOND)=2314.365 E(ANGL)=2059.742 | | E(DIHE)=1560.072 E(IMPR)=174.656 E(VDW )=641.136 E(ELEC)=-16382.616 | | E(HARM)=0.000 E(CDIH)=14.653 E(NCS )=0.000 E(NOE )=40.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=573.325 E(kin)=53.476 temperature=3.584 | | Etotal =561.336 grad(E)=0.653 E(BOND)=86.704 E(ANGL)=51.195 | | E(DIHE)=91.218 E(IMPR)=12.976 E(VDW )=125.576 E(ELEC)=376.042 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=7.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2373.681 E(kin)=7443.305 temperature=498.820 | | Etotal =-9816.985 grad(E)=34.543 E(BOND)=2329.835 E(ANGL)=2087.811 | | E(DIHE)=1491.343 E(IMPR)=179.924 E(VDW )=532.868 E(ELEC)=-16496.966 | | E(HARM)=0.000 E(CDIH)=14.736 E(NCS )=0.000 E(NOE )=43.463 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2454.281 E(kin)=7442.010 temperature=498.733 | | Etotal =-9896.291 grad(E)=34.323 E(BOND)=2270.931 E(ANGL)=2038.173 | | E(DIHE)=1487.944 E(IMPR)=187.461 E(VDW )=433.573 E(ELEC)=-16375.774 | | E(HARM)=0.000 E(CDIH)=15.808 E(NCS )=0.000 E(NOE )=45.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.018 E(kin)=44.705 temperature=2.996 | | Etotal =65.239 grad(E)=0.431 E(BOND)=53.121 E(ANGL)=45.059 | | E(DIHE)=7.775 E(IMPR)=6.511 E(VDW )=58.629 E(ELEC)=54.694 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=4.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2117.576 E(kin)=7470.137 temperature=500.618 | | Etotal =-9587.713 grad(E)=34.538 E(BOND)=2312.964 E(ANGL)=2059.046 | | E(DIHE)=1557.746 E(IMPR)=175.069 E(VDW )=634.441 E(ELEC)=-16382.395 | | E(HARM)=0.000 E(CDIH)=14.690 E(NCS )=0.000 E(NOE )=40.727 | | 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 1550 steps ----------------------- | E(kin)+E(total)=567.397 E(kin)=53.463 temperature=3.583 | | Etotal =555.198 grad(E)=0.648 E(BOND)=86.168 E(ANGL)=51.150 | | E(DIHE)=90.646 E(IMPR)=13.017 E(VDW )=129.292 E(ELEC)=370.060 | | E(HARM)=0.000 E(CDIH)=4.332 E(NCS )=0.000 E(NOE )=7.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601743 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2508.479 E(kin)=7450.353 temperature=499.293 | | Etotal =-9958.832 grad(E)=34.640 E(BOND)=2315.749 E(ANGL)=2036.918 | | E(DIHE)=1458.312 E(IMPR)=173.568 E(VDW )=487.890 E(ELEC)=-16487.036 | | E(HARM)=0.000 E(CDIH)=15.662 E(NCS )=0.000 E(NOE )=40.105 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2442.990 E(kin)=7478.803 temperature=501.199 | | Etotal =-9921.794 grad(E)=34.291 E(BOND)=2282.211 E(ANGL)=2054.813 | | E(DIHE)=1476.627 E(IMPR)=179.492 E(VDW )=506.978 E(ELEC)=-16474.411 | | E(HARM)=0.000 E(CDIH)=11.859 E(NCS )=0.000 E(NOE )=40.637 | | 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)=45.129 E(kin)=46.641 temperature=3.126 | | Etotal =62.716 grad(E)=0.344 E(BOND)=47.389 E(ANGL)=46.071 | | E(DIHE)=10.900 E(IMPR)=8.386 E(VDW )=37.990 E(ELEC)=39.974 | | E(HARM)=0.000 E(CDIH)=3.791 E(NCS )=0.000 E(NOE )=3.694 | | 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 1600 steps ----------------------------- | E(kin)+E(total)=-2127.745 E(kin)=7470.408 temperature=500.637 | | Etotal =-9598.153 grad(E)=34.530 E(BOND)=2312.003 E(ANGL)=2058.914 | | E(DIHE)=1555.211 E(IMPR)=175.207 E(VDW )=630.458 E(ELEC)=-16385.271 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=40.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=561.381 E(kin)=53.285 temperature=3.571 | | Etotal =549.649 grad(E)=0.642 E(BOND)=85.392 E(ANGL)=51.005 | | E(DIHE)=90.348 E(IMPR)=12.920 E(VDW )=129.348 E(ELEC)=364.652 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601963 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2452.058 E(kin)=7493.910 temperature=502.212 | | Etotal =-9945.968 grad(E)=34.690 E(BOND)=2263.653 E(ANGL)=2094.268 | | E(DIHE)=1468.892 E(IMPR)=172.153 E(VDW )=490.149 E(ELEC)=-16493.014 | | E(HARM)=0.000 E(CDIH)=17.784 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.181 E(kin)=7455.890 temperature=499.664 | | Etotal =-9947.071 grad(E)=34.262 E(BOND)=2276.344 E(ANGL)=2063.481 | | E(DIHE)=1485.176 E(IMPR)=176.796 E(VDW )=482.991 E(ELEC)=-16491.945 | | E(HARM)=0.000 E(CDIH)=12.684 E(NCS )=0.000 E(NOE )=47.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.926 E(kin)=45.536 temperature=3.052 | | Etotal =62.294 grad(E)=0.323 E(BOND)=48.783 E(ANGL)=47.475 | | E(DIHE)=12.555 E(IMPR)=5.662 E(VDW )=33.194 E(ELEC)=46.943 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=8.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2138.758 E(kin)=7469.968 temperature=500.607 | | Etotal =-9608.726 grad(E)=34.522 E(BOND)=2310.923 E(ANGL)=2059.052 | | E(DIHE)=1553.089 E(IMPR)=175.255 E(VDW )=625.989 E(ELEC)=-16388.503 | | E(HARM)=0.000 E(CDIH)=14.544 E(NCS )=0.000 E(NOE )=40.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=556.364 E(kin)=53.125 temperature=3.560 | | Etotal =544.659 grad(E)=0.637 E(BOND)=84.736 E(ANGL)=50.907 | | E(DIHE)=89.802 E(IMPR)=12.764 E(VDW )=129.986 E(ELEC)=359.642 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=7.249 | | 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 602288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2474.188 E(kin)=7379.879 temperature=494.570 | | Etotal =-9854.067 grad(E)=34.997 E(BOND)=2344.323 E(ANGL)=2073.407 | | E(DIHE)=1466.490 E(IMPR)=167.196 E(VDW )=536.565 E(ELEC)=-16492.125 | | E(HARM)=0.000 E(CDIH)=14.161 E(NCS )=0.000 E(NOE )=35.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2491.538 E(kin)=7461.295 temperature=500.026 | | Etotal =-9952.833 grad(E)=34.286 E(BOND)=2275.897 E(ANGL)=2043.789 | | E(DIHE)=1471.933 E(IMPR)=172.374 E(VDW )=528.608 E(ELEC)=-16498.235 | | E(HARM)=0.000 E(CDIH)=13.574 E(NCS )=0.000 E(NOE )=39.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.866 E(kin)=53.497 temperature=3.585 | | Etotal =59.480 grad(E)=0.490 E(BOND)=44.717 E(ANGL)=38.913 | | E(DIHE)=7.288 E(IMPR)=6.281 E(VDW )=29.739 E(ELEC)=32.530 | | E(HARM)=0.000 E(CDIH)=5.338 E(NCS )=0.000 E(NOE )=6.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-2149.134 E(kin)=7469.713 temperature=500.590 | | Etotal =-9618.847 grad(E)=34.515 E(BOND)=2309.892 E(ANGL)=2058.603 | | E(DIHE)=1550.702 E(IMPR)=175.170 E(VDW )=623.125 E(ELEC)=-16391.731 | | E(HARM)=0.000 E(CDIH)=14.515 E(NCS )=0.000 E(NOE )=40.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=551.366 E(kin)=53.156 temperature=3.562 | | Etotal =539.827 grad(E)=0.634 E(BOND)=84.041 E(ANGL)=50.661 | | E(DIHE)=89.536 E(IMPR)=12.630 E(VDW )=129.214 E(ELEC)=354.843 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=7.222 | | 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 603019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2400.876 E(kin)=7387.195 temperature=495.060 | | Etotal =-9788.071 grad(E)=34.435 E(BOND)=2274.847 E(ANGL)=2088.053 | | E(DIHE)=1502.783 E(IMPR)=184.026 E(VDW )=449.423 E(ELEC)=-16329.545 | | E(HARM)=0.000 E(CDIH)=9.265 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2483.654 E(kin)=7450.188 temperature=499.282 | | Etotal =-9933.842 grad(E)=34.224 E(BOND)=2268.591 E(ANGL)=2017.529 | | E(DIHE)=1493.398 E(IMPR)=174.034 E(VDW )=495.519 E(ELEC)=-16433.831 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=40.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.324 E(kin)=47.588 temperature=3.189 | | Etotal =61.903 grad(E)=0.301 E(BOND)=43.531 E(ANGL)=38.558 | | E(DIHE)=9.676 E(IMPR)=4.636 E(VDW )=24.217 E(ELEC)=67.301 | | E(HARM)=0.000 E(CDIH)=3.807 E(NCS )=0.000 E(NOE )=6.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2158.692 E(kin)=7469.155 temperature=500.553 | | Etotal =-9627.847 grad(E)=34.507 E(BOND)=2308.712 E(ANGL)=2057.430 | | E(DIHE)=1549.064 E(IMPR)=175.138 E(VDW )=619.479 E(ELEC)=-16392.934 | | E(HARM)=0.000 E(CDIH)=14.389 E(NCS )=0.000 E(NOE )=40.874 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=546.301 E(kin)=53.105 temperature=3.559 | | Etotal =534.743 grad(E)=0.629 E(BOND)=83.442 E(ANGL)=50.818 | | E(DIHE)=88.778 E(IMPR)=12.474 E(VDW )=129.181 E(ELEC)=349.992 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=7.195 | | 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 603803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2433.690 E(kin)=7482.898 temperature=501.474 | | Etotal =-9916.588 grad(E)=34.382 E(BOND)=2257.591 E(ANGL)=2029.540 | | E(DIHE)=1513.241 E(IMPR)=176.661 E(VDW )=402.884 E(ELEC)=-16350.043 | | E(HARM)=0.000 E(CDIH)=11.187 E(NCS )=0.000 E(NOE )=42.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2420.469 E(kin)=7468.027 temperature=500.477 | | Etotal =-9888.496 grad(E)=34.331 E(BOND)=2277.285 E(ANGL)=2054.960 | | E(DIHE)=1499.362 E(IMPR)=171.826 E(VDW )=374.254 E(ELEC)=-16316.209 | | E(HARM)=0.000 E(CDIH)=11.909 E(NCS )=0.000 E(NOE )=38.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.670 E(kin)=33.530 temperature=2.247 | | Etotal =40.349 grad(E)=0.166 E(BOND)=42.190 E(ANGL)=27.988 | | E(DIHE)=4.405 E(IMPR)=8.285 E(VDW )=49.738 E(ELEC)=41.773 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=3.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2165.963 E(kin)=7469.124 temperature=500.551 | | Etotal =-9635.087 grad(E)=34.502 E(BOND)=2307.839 E(ANGL)=2057.361 | | E(DIHE)=1547.684 E(IMPR)=175.046 E(VDW )=612.667 E(ELEC)=-16390.802 | | E(HARM)=0.000 E(CDIH)=14.320 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 1800 steps ----------------------- | E(kin)+E(total)=540.396 E(kin)=52.660 temperature=3.529 | | Etotal =529.044 grad(E)=0.622 E(BOND)=82.736 E(ANGL)=50.326 | | E(DIHE)=87.919 E(IMPR)=12.389 E(VDW )=133.854 E(ELEC)=345.397 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=7.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2469.371 E(kin)=7459.157 temperature=499.883 | | Etotal =-9928.528 grad(E)=34.279 E(BOND)=2212.614 E(ANGL)=1953.363 | | E(DIHE)=1478.593 E(IMPR)=154.231 E(VDW )=410.216 E(ELEC)=-16192.589 | | E(HARM)=0.000 E(CDIH)=10.236 E(NCS )=0.000 E(NOE )=44.807 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2461.888 E(kin)=7464.654 temperature=500.251 | | Etotal =-9926.542 grad(E)=34.299 E(BOND)=2267.238 E(ANGL)=1998.531 | | E(DIHE)=1482.596 E(IMPR)=171.219 E(VDW )=319.859 E(ELEC)=-16220.716 | | E(HARM)=0.000 E(CDIH)=11.680 E(NCS )=0.000 E(NOE )=43.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.544 E(kin)=39.545 temperature=2.650 | | Etotal =40.431 grad(E)=0.258 E(BOND)=49.365 E(ANGL)=35.611 | | E(DIHE)=13.220 E(IMPR)=6.957 E(VDW )=48.807 E(ELEC)=65.391 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=7.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2173.961 E(kin)=7469.003 temperature=500.542 | | Etotal =-9642.964 grad(E)=34.496 E(BOND)=2306.742 E(ANGL)=2055.771 | | E(DIHE)=1545.925 E(IMPR)=174.943 E(VDW )=604.753 E(ELEC)=-16386.206 | | E(HARM)=0.000 E(CDIH)=14.249 E(NCS )=0.000 E(NOE )=40.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=535.205 E(kin)=52.353 temperature=3.509 | | Etotal =524.023 grad(E)=0.615 E(BOND)=82.277 E(ANGL)=50.887 | | E(DIHE)=87.390 E(IMPR)=12.290 E(VDW )=140.541 E(ELEC)=341.981 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2371.588 E(kin)=7552.126 temperature=506.113 | | Etotal =-9923.715 grad(E)=34.215 E(BOND)=2235.420 E(ANGL)=1955.625 | | E(DIHE)=1484.498 E(IMPR)=166.489 E(VDW )=547.503 E(ELEC)=-16378.455 | | E(HARM)=0.000 E(CDIH)=12.624 E(NCS )=0.000 E(NOE )=52.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2433.084 E(kin)=7450.517 temperature=499.304 | | Etotal =-9883.601 grad(E)=34.364 E(BOND)=2278.864 E(ANGL)=1983.352 | | E(DIHE)=1482.485 E(IMPR)=160.642 E(VDW )=387.815 E(ELEC)=-16234.052 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=42.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.435 E(kin)=49.981 temperature=3.350 | | Etotal =70.312 grad(E)=0.336 E(BOND)=48.918 E(ANGL)=30.519 | | E(DIHE)=3.138 E(IMPR)=8.459 E(VDW )=69.297 E(ELEC)=64.714 | | E(HARM)=0.000 E(CDIH)=3.851 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2180.780 E(kin)=7468.517 temperature=500.510 | | Etotal =-9649.297 grad(E)=34.493 E(BOND)=2306.008 E(ANGL)=2053.865 | | E(DIHE)=1544.255 E(IMPR)=174.566 E(VDW )=599.044 E(ELEC)=-16382.202 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=40.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=529.806 E(kin)=52.376 temperature=3.510 | | Etotal =518.641 grad(E)=0.610 E(BOND)=81.696 E(ANGL)=51.771 | | E(DIHE)=86.830 E(IMPR)=12.417 E(VDW )=143.402 E(ELEC)=338.492 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=7.171 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609302 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2427.147 E(kin)=7517.672 temperature=503.804 | | Etotal =-9944.819 grad(E)=33.846 E(BOND)=2233.755 E(ANGL)=2044.782 | | E(DIHE)=1479.511 E(IMPR)=172.783 E(VDW )=439.973 E(ELEC)=-16374.799 | | E(HARM)=0.000 E(CDIH)=10.967 E(NCS )=0.000 E(NOE )=48.207 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2410.616 E(kin)=7466.548 temperature=500.378 | | Etotal =-9877.165 grad(E)=34.451 E(BOND)=2296.721 E(ANGL)=2061.561 | | E(DIHE)=1478.347 E(IMPR)=166.273 E(VDW )=516.629 E(ELEC)=-16453.512 | | E(HARM)=0.000 E(CDIH)=12.055 E(NCS )=0.000 E(NOE )=44.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.068 E(kin)=56.425 temperature=3.781 | | Etotal =63.451 grad(E)=0.253 E(BOND)=47.770 E(ANGL)=29.437 | | E(DIHE)=6.182 E(IMPR)=4.819 E(VDW )=44.594 E(ELEC)=31.076 | | E(HARM)=0.000 E(CDIH)=2.940 E(NCS )=0.000 E(NOE )=4.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2186.673 E(kin)=7468.466 temperature=500.506 | | Etotal =-9655.139 grad(E)=34.492 E(BOND)=2305.770 E(ANGL)=2054.063 | | E(DIHE)=1542.565 E(IMPR)=174.354 E(VDW )=596.931 E(ELEC)=-16384.030 | | E(HARM)=0.000 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=41.009 | | 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 1950 steps ----------------------- | E(kin)+E(total)=524.265 E(kin)=52.485 temperature=3.517 | | Etotal =513.314 grad(E)=0.604 E(BOND)=81.017 E(ANGL)=51.334 | | E(DIHE)=86.346 E(IMPR)=12.351 E(VDW )=142.329 E(ELEC)=334.351 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=7.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2451.834 E(kin)=7474.855 temperature=500.935 | | Etotal =-9926.688 grad(E)=34.183 E(BOND)=2230.301 E(ANGL)=2021.937 | | E(DIHE)=1480.129 E(IMPR)=172.815 E(VDW )=418.638 E(ELEC)=-16322.767 | | E(HARM)=0.000 E(CDIH)=24.138 E(NCS )=0.000 E(NOE )=48.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2440.595 E(kin)=7463.570 temperature=500.178 | | Etotal =-9904.164 grad(E)=34.431 E(BOND)=2296.147 E(ANGL)=2064.918 | | E(DIHE)=1487.694 E(IMPR)=179.427 E(VDW )=412.887 E(ELEC)=-16403.552 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=44.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.111 E(kin)=45.935 temperature=3.078 | | Etotal =52.665 grad(E)=0.261 E(BOND)=45.642 E(ANGL)=29.457 | | E(DIHE)=8.182 E(IMPR)=4.197 E(VDW )=11.260 E(ELEC)=44.128 | | E(HARM)=0.000 E(CDIH)=4.249 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2193.021 E(kin)=7468.344 temperature=500.498 | | Etotal =-9661.365 grad(E)=34.490 E(BOND)=2305.530 E(ANGL)=2054.334 | | E(DIHE)=1541.193 E(IMPR)=174.480 E(VDW )=592.330 E(ELEC)=-16384.518 | | E(HARM)=0.000 E(CDIH)=14.196 E(NCS )=0.000 E(NOE )=41.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=519.209 E(kin)=52.337 temperature=3.507 | | Etotal =508.414 grad(E)=0.597 E(BOND)=80.337 E(ANGL)=50.930 | | E(DIHE)=85.699 E(IMPR)=12.239 E(VDW )=143.457 E(ELEC)=330.233 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=7.170 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5006 SELRPN: 0 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.02212 0.01348 -0.00839 ang. mom. [amu A/ps] : -86112.36651 -90572.31045-318736.34396 kin. ener. [Kcal/mol] : 0.22181 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 12415 exclusions, 4145 interactions(1-4) and 8270 GB exclusions NBONDS: found 609891 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)=-1310.802 E(kin)=7543.325 temperature=505.523 | | Etotal =-8854.127 grad(E)=33.734 E(BOND)=2191.622 E(ANGL)=2077.299 | | E(DIHE)=2466.882 E(IMPR)=241.941 E(VDW )=418.638 E(ELEC)=-16322.767 | | E(HARM)=0.000 E(CDIH)=24.138 E(NCS )=0.000 E(NOE )=48.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609478 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1580.243 E(kin)=7515.443 temperature=503.655 | | Etotal =-9095.687 grad(E)=34.529 E(BOND)=2308.927 E(ANGL)=1986.470 | | E(DIHE)=2315.540 E(IMPR)=204.418 E(VDW )=411.365 E(ELEC)=-16372.500 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=39.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1415.568 E(kin)=7496.079 temperature=502.357 | | Etotal =-8911.647 grad(E)=34.811 E(BOND)=2324.815 E(ANGL)=2087.956 | | E(DIHE)=2360.291 E(IMPR)=220.916 E(VDW )=363.813 E(ELEC)=-16328.463 | | E(HARM)=0.000 E(CDIH)=16.391 E(NCS )=0.000 E(NOE )=42.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=90.100 E(kin)=54.443 temperature=3.649 | | Etotal =113.883 grad(E)=0.479 E(BOND)=46.637 E(ANGL)=50.414 | | E(DIHE)=39.576 E(IMPR)=14.533 E(VDW )=28.652 E(ELEC)=44.537 | | E(HARM)=0.000 E(CDIH)=3.790 E(NCS )=0.000 E(NOE )=6.063 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1568.619 E(kin)=7457.164 temperature=499.749 | | Etotal =-9025.783 grad(E)=34.698 E(BOND)=2281.844 E(ANGL)=2042.931 | | E(DIHE)=2323.153 E(IMPR)=189.648 E(VDW )=550.775 E(ELEC)=-16462.763 | | E(HARM)=0.000 E(CDIH)=9.893 E(NCS )=0.000 E(NOE )=38.736 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1574.499 E(kin)=7458.661 temperature=499.849 | | Etotal =-9033.161 grad(E)=34.628 E(BOND)=2315.713 E(ANGL)=2076.081 | | E(DIHE)=2327.036 E(IMPR)=198.322 E(VDW )=479.974 E(ELEC)=-16488.661 | | E(HARM)=0.000 E(CDIH)=12.409 E(NCS )=0.000 E(NOE )=45.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.045 E(kin)=45.481 temperature=3.048 | | Etotal =47.451 grad(E)=0.337 E(BOND)=56.530 E(ANGL)=43.682 | | E(DIHE)=8.397 E(IMPR)=5.294 E(VDW )=39.246 E(ELEC)=55.959 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=6.938 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1495.034 E(kin)=7477.370 temperature=501.103 | | Etotal =-8972.404 grad(E)=34.719 E(BOND)=2320.264 E(ANGL)=2082.019 | | E(DIHE)=2343.663 E(IMPR)=209.619 E(VDW )=421.894 E(ELEC)=-16408.562 | | E(HARM)=0.000 E(CDIH)=14.400 E(NCS )=0.000 E(NOE )=44.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.482 E(kin)=53.538 temperature=3.588 | | Etotal =106.310 grad(E)=0.424 E(BOND)=52.019 E(ANGL)=47.541 | | E(DIHE)=33.088 E(IMPR)=15.724 E(VDW )=67.483 E(ELEC)=94.728 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=6.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1542.248 E(kin)=7376.800 temperature=494.363 | | Etotal =-8919.048 grad(E)=34.816 E(BOND)=2300.816 E(ANGL)=2108.014 | | E(DIHE)=2341.208 E(IMPR)=204.010 E(VDW )=482.981 E(ELEC)=-16407.646 | | E(HARM)=0.000 E(CDIH)=6.800 E(NCS )=0.000 E(NOE )=44.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1583.935 E(kin)=7455.847 temperature=499.661 | | Etotal =-9039.782 grad(E)=34.572 E(BOND)=2303.659 E(ANGL)=2028.075 | | E(DIHE)=2339.307 E(IMPR)=188.542 E(VDW )=479.506 E(ELEC)=-16432.166 | | E(HARM)=0.000 E(CDIH)=13.583 E(NCS )=0.000 E(NOE )=39.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.860 E(kin)=45.040 temperature=3.018 | | Etotal =49.737 grad(E)=0.227 E(BOND)=52.890 E(ANGL)=25.055 | | E(DIHE)=12.423 E(IMPR)=7.015 E(VDW )=26.328 E(ELEC)=34.179 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=5.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1524.668 E(kin)=7470.196 temperature=500.622 | | Etotal =-8994.863 grad(E)=34.670 E(BOND)=2314.729 E(ANGL)=2064.037 | | E(DIHE)=2342.211 E(IMPR)=202.593 E(VDW )=441.098 E(ELEC)=-16416.430 | | E(HARM)=0.000 E(CDIH)=14.128 E(NCS )=0.000 E(NOE )=42.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=94.284 E(kin)=51.865 temperature=3.476 | | Etotal =96.789 grad(E)=0.377 E(BOND)=52.894 E(ANGL)=48.607 | | E(DIHE)=28.028 E(IMPR)=16.732 E(VDW )=63.282 E(ELEC)=80.594 | | E(HARM)=0.000 E(CDIH)=4.492 E(NCS )=0.000 E(NOE )=6.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1494.789 E(kin)=7477.897 temperature=501.139 | | Etotal =-8972.686 grad(E)=34.581 E(BOND)=2246.249 E(ANGL)=2065.301 | | E(DIHE)=2327.538 E(IMPR)=205.990 E(VDW )=468.810 E(ELEC)=-16345.937 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=49.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1510.194 E(kin)=7457.211 temperature=499.752 | | Etotal =-8967.405 grad(E)=34.598 E(BOND)=2303.623 E(ANGL)=2057.692 | | E(DIHE)=2331.126 E(IMPR)=203.066 E(VDW )=436.872 E(ELEC)=-16363.440 | | E(HARM)=0.000 E(CDIH)=13.891 E(NCS )=0.000 E(NOE )=49.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.034 E(kin)=35.145 temperature=2.355 | | Etotal =33.359 grad(E)=0.136 E(BOND)=48.412 E(ANGL)=18.888 | | E(DIHE)=11.214 E(IMPR)=3.478 E(VDW )=18.565 E(ELEC)=35.208 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=4.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1521.049 E(kin)=7466.949 temperature=500.405 | | Etotal =-8987.999 grad(E)=34.652 E(BOND)=2311.953 E(ANGL)=2062.451 | | E(DIHE)=2339.440 E(IMPR)=202.711 E(VDW )=440.041 E(ELEC)=-16403.183 | | E(HARM)=0.000 E(CDIH)=14.069 E(NCS )=0.000 E(NOE )=44.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=82.078 E(kin)=48.558 temperature=3.254 | | Etotal =86.288 grad(E)=0.335 E(BOND)=52.032 E(ANGL)=43.229 | | E(DIHE)=25.370 E(IMPR)=14.596 E(VDW )=55.615 E(ELEC)=75.551 | | E(HARM)=0.000 E(CDIH)=4.151 E(NCS )=0.000 E(NOE )=6.940 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.06015 -0.04333 -0.00917 ang. mom. [amu A/ps] :-212005.13205-254683.19493 298191.57036 kin. ener. [Kcal/mol] : 1.66880 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-1841.835 E(kin)=7034.101 temperature=471.397 | | Etotal =-8875.936 grad(E)=34.114 E(BOND)=2206.957 E(ANGL)=2118.947 | | E(DIHE)=2327.538 E(IMPR)=288.386 E(VDW )=468.810 E(ELEC)=-16345.937 | | E(HARM)=0.000 E(CDIH)=9.880 E(NCS )=0.000 E(NOE )=49.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2246.812 E(kin)=7145.820 temperature=478.884 | | Etotal =-9392.633 grad(E)=34.145 E(BOND)=2181.309 E(ANGL)=1934.801 | | E(DIHE)=2298.872 E(IMPR)=247.715 E(VDW )=443.673 E(ELEC)=-16553.033 | | E(HARM)=0.000 E(CDIH)=18.957 E(NCS )=0.000 E(NOE )=35.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1996.727 E(kin)=7141.913 temperature=478.622 | | Etotal =-9138.640 grad(E)=34.346 E(BOND)=2268.071 E(ANGL)=1989.646 | | E(DIHE)=2313.994 E(IMPR)=246.210 E(VDW )=394.517 E(ELEC)=-16410.919 | | E(HARM)=0.000 E(CDIH)=14.040 E(NCS )=0.000 E(NOE )=45.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.526 E(kin)=39.446 temperature=2.644 | | Etotal =155.830 grad(E)=0.289 E(BOND)=53.348 E(ANGL)=50.467 | | E(DIHE)=14.086 E(IMPR)=20.671 E(VDW )=36.418 E(ELEC)=78.752 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=3.841 | | 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 608229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2421.968 E(kin)=6987.782 temperature=468.293 | | Etotal =-9409.750 grad(E)=34.437 E(BOND)=2210.620 E(ANGL)=1942.788 | | E(DIHE)=2309.440 E(IMPR)=243.846 E(VDW )=550.675 E(ELEC)=-16716.495 | | E(HARM)=0.000 E(CDIH)=7.301 E(NCS )=0.000 E(NOE )=42.076 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2337.344 E(kin)=7105.640 temperature=476.191 | | Etotal =-9442.983 grad(E)=33.971 E(BOND)=2239.340 E(ANGL)=1903.137 | | E(DIHE)=2313.982 E(IMPR)=241.814 E(VDW )=496.957 E(ELEC)=-16689.987 | | E(HARM)=0.000 E(CDIH)=12.384 E(NCS )=0.000 E(NOE )=39.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.468 E(kin)=40.622 temperature=2.722 | | Etotal =79.561 grad(E)=0.252 E(BOND)=52.670 E(ANGL)=41.228 | | E(DIHE)=11.055 E(IMPR)=5.165 E(VDW )=31.118 E(ELEC)=50.881 | | E(HARM)=0.000 E(CDIH)=4.519 E(NCS )=0.000 E(NOE )=3.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2167.035 E(kin)=7123.776 temperature=477.407 | | Etotal =-9290.812 grad(E)=34.158 E(BOND)=2253.705 E(ANGL)=1946.391 | | E(DIHE)=2313.988 E(IMPR)=244.012 E(VDW )=445.737 E(ELEC)=-16550.453 | | E(HARM)=0.000 E(CDIH)=13.212 E(NCS )=0.000 E(NOE )=42.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.009 E(kin)=43.954 temperature=2.946 | | Etotal =196.119 grad(E)=0.329 E(BOND)=54.922 E(ANGL)=63.200 | | E(DIHE)=12.662 E(IMPR)=15.226 E(VDW )=61.406 E(ELEC)=154.484 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610466 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2343.984 E(kin)=7105.635 temperature=476.191 | | Etotal =-9449.619 grad(E)=33.795 E(BOND)=2143.488 E(ANGL)=1942.992 | | E(DIHE)=2305.513 E(IMPR)=235.396 E(VDW )=471.971 E(ELEC)=-16603.274 | | E(HARM)=0.000 E(CDIH)=7.368 E(NCS )=0.000 E(NOE )=46.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2336.024 E(kin)=7079.544 temperature=474.442 | | Etotal =-9415.568 grad(E)=33.973 E(BOND)=2228.542 E(ANGL)=1944.278 | | E(DIHE)=2306.996 E(IMPR)=243.517 E(VDW )=491.555 E(ELEC)=-16686.267 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=44.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.882 E(kin)=44.775 temperature=3.001 | | Etotal =47.089 grad(E)=0.274 E(BOND)=49.794 E(ANGL)=31.277 | | E(DIHE)=6.912 E(IMPR)=7.974 E(VDW )=31.734 E(ELEC)=57.663 | | E(HARM)=0.000 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=5.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2223.365 E(kin)=7109.032 temperature=476.419 | | Etotal =-9332.397 grad(E)=34.096 E(BOND)=2245.318 E(ANGL)=1945.687 | | E(DIHE)=2311.657 E(IMPR)=243.847 E(VDW )=461.009 E(ELEC)=-16595.724 | | E(HARM)=0.000 E(CDIH)=12.444 E(NCS )=0.000 E(NOE )=43.364 | | 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 150 steps ----------------------- | E(kin)+E(total)=184.273 E(kin)=48.898 temperature=3.277 | | Etotal =172.742 grad(E)=0.324 E(BOND)=54.573 E(ANGL)=54.680 | | E(DIHE)=11.562 E(IMPR)=13.259 E(VDW )=57.585 E(ELEC)=145.318 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2424.125 E(kin)=7090.115 temperature=475.151 | | Etotal =-9514.240 grad(E)=33.956 E(BOND)=2198.452 E(ANGL)=1879.432 | | E(DIHE)=2323.595 E(IMPR)=210.031 E(VDW )=418.372 E(ELEC)=-16592.069 | | E(HARM)=0.000 E(CDIH)=18.630 E(NCS )=0.000 E(NOE )=29.316 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2347.883 E(kin)=7098.591 temperature=475.719 | | Etotal =-9446.475 grad(E)=33.948 E(BOND)=2236.279 E(ANGL)=1917.355 | | E(DIHE)=2314.530 E(IMPR)=222.521 E(VDW )=461.027 E(ELEC)=-16649.244 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=37.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.385 E(kin)=44.800 temperature=3.002 | | Etotal =62.709 grad(E)=0.218 E(BOND)=51.909 E(ANGL)=29.894 | | E(DIHE)=9.715 E(IMPR)=9.708 E(VDW )=21.151 E(ELEC)=38.833 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=4.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2254.495 E(kin)=7106.422 temperature=476.244 | | Etotal =-9360.917 grad(E)=34.059 E(BOND)=2243.058 E(ANGL)=1938.604 | | E(DIHE)=2312.375 E(IMPR)=238.515 E(VDW )=461.014 E(ELEC)=-16609.104 | | E(HARM)=0.000 E(CDIH)=12.745 E(NCS )=0.000 E(NOE )=41.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=169.595 E(kin)=48.119 temperature=3.225 | | Etotal =160.633 grad(E)=0.308 E(BOND)=54.061 E(ANGL)=51.150 | | E(DIHE)=11.198 E(IMPR)=15.514 E(VDW )=50.979 E(ELEC)=129.430 | | E(HARM)=0.000 E(CDIH)=4.026 E(NCS )=0.000 E(NOE )=5.659 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.04950 -0.02998 0.10332 ang. mom. [amu A/ps] :-182328.64296 13235.72367-193779.74894 kin. ener. [Kcal/mol] : 4.19473 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-2663.970 E(kin)=6755.188 temperature=452.705 | | Etotal =-9419.157 grad(E)=33.584 E(BOND)=2161.852 E(ANGL)=1927.103 | | E(DIHE)=2323.595 E(IMPR)=294.044 E(VDW )=418.372 E(ELEC)=-16592.069 | | E(HARM)=0.000 E(CDIH)=18.630 E(NCS )=0.000 E(NOE )=29.316 | | 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 611868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3014.983 E(kin)=6708.101 temperature=449.550 | | Etotal =-9723.085 grad(E)=33.407 E(BOND)=2158.379 E(ANGL)=1867.094 | | E(DIHE)=2288.298 E(IMPR)=257.939 E(VDW )=479.216 E(ELEC)=-16830.749 | | E(HARM)=0.000 E(CDIH)=12.863 E(NCS )=0.000 E(NOE )=43.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2905.642 E(kin)=6757.584 temperature=452.866 | | Etotal =-9663.226 grad(E)=33.417 E(BOND)=2180.867 E(ANGL)=1888.309 | | E(DIHE)=2292.895 E(IMPR)=266.016 E(VDW )=451.532 E(ELEC)=-16794.395 | | E(HARM)=0.000 E(CDIH)=13.394 E(NCS )=0.000 E(NOE )=38.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.054 E(kin)=48.118 temperature=3.225 | | Etotal =79.612 grad(E)=0.252 E(BOND)=41.204 E(ANGL)=32.414 | | E(DIHE)=10.654 E(IMPR)=8.125 E(VDW )=17.218 E(ELEC)=57.920 | | E(HARM)=0.000 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=5.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3136.917 E(kin)=6698.966 temperature=448.938 | | Etotal =-9835.883 grad(E)=33.500 E(BOND)=2145.245 E(ANGL)=1857.645 | | E(DIHE)=2315.590 E(IMPR)=281.145 E(VDW )=458.423 E(ELEC)=-16949.721 | | E(HARM)=0.000 E(CDIH)=10.339 E(NCS )=0.000 E(NOE )=45.452 | | 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)=-3068.434 E(kin)=6730.413 temperature=451.045 | | Etotal =-9798.846 grad(E)=33.181 E(BOND)=2159.115 E(ANGL)=1841.263 | | E(DIHE)=2300.224 E(IMPR)=261.323 E(VDW )=470.176 E(ELEC)=-16886.698 | | E(HARM)=0.000 E(CDIH)=11.619 E(NCS )=0.000 E(NOE )=44.131 | | 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)=48.051 E(kin)=56.708 temperature=3.800 | | Etotal =71.229 grad(E)=0.274 E(BOND)=35.394 E(ANGL)=33.689 | | E(DIHE)=9.108 E(IMPR)=10.022 E(VDW )=33.862 E(ELEC)=53.444 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=2.828 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2987.038 E(kin)=6743.998 temperature=451.956 | | Etotal =-9731.036 grad(E)=33.299 E(BOND)=2169.991 E(ANGL)=1864.786 | | E(DIHE)=2296.559 E(IMPR)=263.670 E(VDW )=460.854 E(ELEC)=-16840.546 | | E(HARM)=0.000 E(CDIH)=12.507 E(NCS )=0.000 E(NOE )=41.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.411 E(kin)=54.315 temperature=3.640 | | Etotal =101.509 grad(E)=0.288 E(BOND)=39.919 E(ANGL)=40.573 | | E(DIHE)=10.566 E(IMPR)=9.419 E(VDW )=28.433 E(ELEC)=72.356 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3300.477 E(kin)=6796.680 temperature=455.486 | | Etotal =-10097.157 grad(E)=32.480 E(BOND)=2063.179 E(ANGL)=1798.536 | | E(DIHE)=2295.290 E(IMPR)=260.933 E(VDW )=535.914 E(ELEC)=-17115.016 | | E(HARM)=0.000 E(CDIH)=18.319 E(NCS )=0.000 E(NOE )=45.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3209.565 E(kin)=6736.492 temperature=451.452 | | Etotal =-9946.057 grad(E)=32.965 E(BOND)=2139.912 E(ANGL)=1827.453 | | E(DIHE)=2293.414 E(IMPR)=249.249 E(VDW )=459.247 E(ELEC)=-16964.775 | | E(HARM)=0.000 E(CDIH)=11.489 E(NCS )=0.000 E(NOE )=37.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.507 E(kin)=42.540 temperature=2.851 | | Etotal =62.490 grad(E)=0.357 E(BOND)=42.179 E(ANGL)=29.640 | | E(DIHE)=11.246 E(IMPR)=14.243 E(VDW )=22.132 E(ELEC)=49.807 | | E(HARM)=0.000 E(CDIH)=3.488 E(NCS )=0.000 E(NOE )=6.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3061.214 E(kin)=6741.496 temperature=451.788 | | Etotal =-9802.710 grad(E)=33.188 E(BOND)=2159.965 E(ANGL)=1852.342 | | E(DIHE)=2295.511 E(IMPR)=258.863 E(VDW )=460.318 E(ELEC)=-16881.956 | | E(HARM)=0.000 E(CDIH)=12.167 E(NCS )=0.000 E(NOE )=40.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.125 E(kin)=50.818 temperature=3.406 | | Etotal =135.813 grad(E)=0.350 E(BOND)=43.086 E(ANGL)=41.231 | | E(DIHE)=10.899 E(IMPR)=13.152 E(VDW )=26.511 E(ELEC)=88.015 | | E(HARM)=0.000 E(CDIH)=3.369 E(NCS )=0.000 E(NOE )=6.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 612855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3332.121 E(kin)=6753.565 temperature=452.597 | | Etotal =-10085.686 grad(E)=32.672 E(BOND)=2158.308 E(ANGL)=1800.227 | | E(DIHE)=2286.432 E(IMPR)=249.479 E(VDW )=594.683 E(ELEC)=-17227.392 | | E(HARM)=0.000 E(CDIH)=15.711 E(NCS )=0.000 E(NOE )=36.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3286.524 E(kin)=6718.255 temperature=450.230 | | Etotal =-10004.779 grad(E)=32.865 E(BOND)=2141.250 E(ANGL)=1784.457 | | E(DIHE)=2299.704 E(IMPR)=243.644 E(VDW )=592.255 E(ELEC)=-17120.919 | | E(HARM)=0.000 E(CDIH)=14.419 E(NCS )=0.000 E(NOE )=40.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.002 E(kin)=47.154 temperature=3.160 | | Etotal =52.491 grad(E)=0.314 E(BOND)=39.852 E(ANGL)=42.927 | | E(DIHE)=6.667 E(IMPR)=7.426 E(VDW )=21.998 E(ELEC)=49.655 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=6.328 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3117.541 E(kin)=6735.686 temperature=451.398 | | Etotal =-9853.227 grad(E)=33.107 E(BOND)=2155.286 E(ANGL)=1835.370 | | E(DIHE)=2296.559 E(IMPR)=255.058 E(VDW )=493.303 E(ELEC)=-16941.697 | | E(HARM)=0.000 E(CDIH)=12.730 E(NCS )=0.000 E(NOE )=40.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.445 E(kin)=50.932 temperature=3.413 | | Etotal =148.925 grad(E)=0.369 E(BOND)=43.070 E(ANGL)=50.988 | | E(DIHE)=10.174 E(IMPR)=13.673 E(VDW )=62.546 E(ELEC)=130.894 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=6.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.02158 -0.04936 -0.01896 ang. mom. [amu A/ps] : 77641.37821 19196.81063 -51155.88952 kin. ener. [Kcal/mol] : 0.97573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-3522.377 E(kin)=6451.219 temperature=432.335 | | Etotal =-9973.596 grad(E)=32.350 E(BOND)=2122.974 E(ANGL)=1847.859 | | E(DIHE)=2286.432 E(IMPR)=349.271 E(VDW )=594.683 E(ELEC)=-17227.392 | | E(HARM)=0.000 E(CDIH)=15.711 E(NCS )=0.000 E(NOE )=36.866 | | 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 613272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3854.816 E(kin)=6379.239 temperature=427.511 | | Etotal =-10234.055 grad(E)=31.993 E(BOND)=2029.667 E(ANGL)=1729.244 | | E(DIHE)=2290.748 E(IMPR)=269.031 E(VDW )=593.644 E(ELEC)=-17212.314 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=52.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3760.979 E(kin)=6381.103 temperature=427.636 | | Etotal =-10142.082 grad(E)=32.516 E(BOND)=2114.880 E(ANGL)=1746.641 | | E(DIHE)=2300.273 E(IMPR)=284.413 E(VDW )=529.441 E(ELEC)=-17172.715 | | E(HARM)=0.000 E(CDIH)=13.418 E(NCS )=0.000 E(NOE )=41.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.501 E(kin)=52.327 temperature=3.507 | | Etotal =83.228 grad(E)=0.409 E(BOND)=43.827 E(ANGL)=59.413 | | E(DIHE)=8.814 E(IMPR)=20.582 E(VDW )=47.046 E(ELEC)=40.168 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614851 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3979.230 E(kin)=6324.773 temperature=423.861 | | Etotal =-10304.003 grad(E)=32.407 E(BOND)=2041.638 E(ANGL)=1797.310 | | E(DIHE)=2293.379 E(IMPR)=272.741 E(VDW )=469.298 E(ELEC)=-17236.951 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=46.435 | | 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)=-3886.748 E(kin)=6357.913 temperature=426.082 | | Etotal =-10244.662 grad(E)=32.286 E(BOND)=2098.380 E(ANGL)=1756.544 | | E(DIHE)=2295.498 E(IMPR)=267.366 E(VDW )=538.014 E(ELEC)=-17257.793 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=44.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.801 E(kin)=43.187 temperature=2.894 | | Etotal =62.982 grad(E)=0.339 E(BOND)=43.384 E(ANGL)=48.813 | | E(DIHE)=10.588 E(IMPR)=5.112 E(VDW )=32.068 E(ELEC)=31.895 | | E(HARM)=0.000 E(CDIH)=3.172 E(NCS )=0.000 E(NOE )=8.953 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3823.864 E(kin)=6369.508 temperature=426.859 | | Etotal =-10193.372 grad(E)=32.401 E(BOND)=2106.630 E(ANGL)=1751.593 | | E(DIHE)=2297.886 E(IMPR)=275.889 E(VDW )=533.728 E(ELEC)=-17215.254 | | E(HARM)=0.000 E(CDIH)=13.331 E(NCS )=0.000 E(NOE )=42.826 | | 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 100 steps ----------------------- | E(kin)+E(total)=99.422 E(kin)=49.356 temperature=3.308 | | Etotal =89.875 grad(E)=0.393 E(BOND)=44.379 E(ANGL)=54.597 | | E(DIHE)=10.030 E(IMPR)=17.249 E(VDW )=40.487 E(ELEC)=55.901 | | E(HARM)=0.000 E(CDIH)=3.175 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616288 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617557 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3999.114 E(kin)=6420.306 temperature=430.263 | | Etotal =-10419.420 grad(E)=31.863 E(BOND)=1981.459 E(ANGL)=1726.534 | | E(DIHE)=2266.997 E(IMPR)=258.139 E(VDW )=631.840 E(ELEC)=-17337.951 | | E(HARM)=0.000 E(CDIH)=23.708 E(NCS )=0.000 E(NOE )=29.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4007.559 E(kin)=6345.884 temperature=425.276 | | Etotal =-10353.443 grad(E)=32.149 E(BOND)=2081.437 E(ANGL)=1728.055 | | E(DIHE)=2275.097 E(IMPR)=264.189 E(VDW )=526.156 E(ELEC)=-17284.098 | | E(HARM)=0.000 E(CDIH)=12.498 E(NCS )=0.000 E(NOE )=43.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.219 E(kin)=42.954 temperature=2.879 | | Etotal =44.561 grad(E)=0.233 E(BOND)=46.030 E(ANGL)=25.342 | | E(DIHE)=8.655 E(IMPR)=8.114 E(VDW )=60.038 E(ELEC)=46.786 | | E(HARM)=0.000 E(CDIH)=3.806 E(NCS )=0.000 E(NOE )=7.702 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3885.095 E(kin)=6361.633 temperature=426.331 | | Etotal =-10246.729 grad(E)=32.317 E(BOND)=2098.232 E(ANGL)=1743.747 | | E(DIHE)=2290.289 E(IMPR)=271.989 E(VDW )=531.204 E(ELEC)=-17238.202 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=42.959 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.386 E(kin)=48.611 temperature=3.258 | | Etotal =108.355 grad(E)=0.368 E(BOND)=46.479 E(ANGL)=48.212 | | E(DIHE)=14.403 E(IMPR)=15.834 E(VDW )=48.032 E(ELEC)=62.179 | | E(HARM)=0.000 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=7.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620499 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4200.135 E(kin)=6277.413 temperature=420.687 | | Etotal =-10477.548 grad(E)=32.415 E(BOND)=2093.455 E(ANGL)=1713.417 | | E(DIHE)=2296.547 E(IMPR)=275.061 E(VDW )=598.293 E(ELEC)=-17502.388 | | E(HARM)=0.000 E(CDIH)=11.217 E(NCS )=0.000 E(NOE )=36.850 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4080.650 E(kin)=6364.781 temperature=426.542 | | Etotal =-10445.431 grad(E)=32.037 E(BOND)=2076.294 E(ANGL)=1719.066 | | E(DIHE)=2292.118 E(IMPR)=262.077 E(VDW )=603.455 E(ELEC)=-17453.090 | | E(HARM)=0.000 E(CDIH)=11.667 E(NCS )=0.000 E(NOE )=42.983 | | 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)=51.059 E(kin)=34.374 temperature=2.304 | | Etotal =67.499 grad(E)=0.219 E(BOND)=43.979 E(ANGL)=22.081 | | E(DIHE)=13.921 E(IMPR)=5.585 E(VDW )=18.357 E(ELEC)=51.840 | | E(HARM)=0.000 E(CDIH)=4.054 E(NCS )=0.000 E(NOE )=4.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3933.984 E(kin)=6362.420 temperature=426.384 | | Etotal =-10296.404 grad(E)=32.247 E(BOND)=2092.748 E(ANGL)=1737.577 | | E(DIHE)=2290.746 E(IMPR)=269.511 E(VDW )=549.267 E(ELEC)=-17291.924 | | E(HARM)=0.000 E(CDIH)=12.707 E(NCS )=0.000 E(NOE )=42.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.058 E(kin)=45.492 temperature=3.049 | | Etotal =131.710 grad(E)=0.358 E(BOND)=46.840 E(ANGL)=44.490 | | E(DIHE)=14.306 E(IMPR)=14.638 E(VDW )=52.852 E(ELEC)=110.587 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=6.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00504 -0.00965 -0.02398 ang. mom. [amu A/ps] : 131034.41612 161960.38243 -19231.98512 kin. ener. [Kcal/mol] : 0.20743 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-4365.034 E(kin)=5992.964 temperature=401.624 | | Etotal =-10357.998 grad(E)=32.170 E(BOND)=2057.418 E(ANGL)=1758.980 | | E(DIHE)=2296.547 E(IMPR)=385.086 E(VDW )=598.293 E(ELEC)=-17502.388 | | E(HARM)=0.000 E(CDIH)=11.217 E(NCS )=0.000 E(NOE )=36.850 | | 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 620849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4714.763 E(kin)=6035.340 temperature=404.464 | | Etotal =-10750.103 grad(E)=31.202 E(BOND)=1940.291 E(ANGL)=1651.997 | | E(DIHE)=2281.307 E(IMPR)=288.123 E(VDW )=558.989 E(ELEC)=-17533.858 | | E(HARM)=0.000 E(CDIH)=23.315 E(NCS )=0.000 E(NOE )=39.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4623.324 E(kin)=6011.445 temperature=402.863 | | Etotal =-10634.770 grad(E)=31.595 E(BOND)=2040.483 E(ANGL)=1670.877 | | E(DIHE)=2282.270 E(IMPR)=302.454 E(VDW )=594.315 E(ELEC)=-17579.830 | | E(HARM)=0.000 E(CDIH)=11.594 E(NCS )=0.000 E(NOE )=43.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.468 E(kin)=56.045 temperature=3.756 | | Etotal =65.482 grad(E)=0.211 E(BOND)=34.227 E(ANGL)=35.247 | | E(DIHE)=7.716 E(IMPR)=23.737 E(VDW )=22.623 E(ELEC)=43.118 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=4.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622157 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4913.964 E(kin)=5939.633 temperature=398.050 | | Etotal =-10853.597 grad(E)=31.590 E(BOND)=2031.752 E(ANGL)=1672.845 | | E(DIHE)=2300.031 E(IMPR)=240.570 E(VDW )=599.197 E(ELEC)=-17761.228 | | E(HARM)=0.000 E(CDIH)=24.272 E(NCS )=0.000 E(NOE )=38.963 | | 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)=-4806.898 E(kin)=5993.221 temperature=401.641 | | Etotal =-10800.118 grad(E)=31.324 E(BOND)=2020.758 E(ANGL)=1637.225 | | E(DIHE)=2290.577 E(IMPR)=273.459 E(VDW )=612.285 E(ELEC)=-17693.729 | | E(HARM)=0.000 E(CDIH)=15.669 E(NCS )=0.000 E(NOE )=43.637 | | 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)=63.500 E(kin)=34.172 temperature=2.290 | | Etotal =73.877 grad(E)=0.194 E(BOND)=42.369 E(ANGL)=19.897 | | E(DIHE)=6.687 E(IMPR)=14.932 E(VDW )=29.061 E(ELEC)=89.402 | | E(HARM)=0.000 E(CDIH)=3.804 E(NCS )=0.000 E(NOE )=3.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4715.111 E(kin)=6002.333 temperature=402.252 | | Etotal =-10717.444 grad(E)=31.459 E(BOND)=2030.620 E(ANGL)=1654.051 | | E(DIHE)=2286.424 E(IMPR)=287.956 E(VDW )=603.300 E(ELEC)=-17636.779 | | E(HARM)=0.000 E(CDIH)=13.631 E(NCS )=0.000 E(NOE )=43.352 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.466 E(kin)=47.302 temperature=3.170 | | Etotal =108.203 grad(E)=0.244 E(BOND)=39.756 E(ANGL)=33.200 | | E(DIHE)=8.329 E(IMPR)=24.564 E(VDW )=27.548 E(ELEC)=90.384 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624395 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5033.566 E(kin)=6007.109 temperature=402.572 | | Etotal =-11040.675 grad(E)=30.841 E(BOND)=1933.323 E(ANGL)=1652.062 | | E(DIHE)=2297.535 E(IMPR)=271.162 E(VDW )=659.148 E(ELEC)=-17906.287 | | E(HARM)=0.000 E(CDIH)=16.753 E(NCS )=0.000 E(NOE )=35.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4980.869 E(kin)=5983.134 temperature=400.965 | | Etotal =-10964.002 grad(E)=31.081 E(BOND)=2009.773 E(ANGL)=1640.520 | | E(DIHE)=2290.700 E(IMPR)=254.006 E(VDW )=667.984 E(ELEC)=-17878.952 | | E(HARM)=0.000 E(CDIH)=13.203 E(NCS )=0.000 E(NOE )=38.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.487 E(kin)=31.186 temperature=2.090 | | Etotal =38.781 grad(E)=0.161 E(BOND)=37.619 E(ANGL)=25.078 | | E(DIHE)=9.042 E(IMPR)=12.364 E(VDW )=47.261 E(ELEC)=65.908 | | E(HARM)=0.000 E(CDIH)=3.191 E(NCS )=0.000 E(NOE )=2.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4803.697 E(kin)=5995.933 temperature=401.823 | | Etotal =-10799.630 grad(E)=31.333 E(BOND)=2023.671 E(ANGL)=1649.541 | | E(DIHE)=2287.849 E(IMPR)=276.640 E(VDW )=624.861 E(ELEC)=-17717.503 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=41.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=161.194 E(kin)=43.563 temperature=2.919 | | Etotal =147.701 grad(E)=0.283 E(BOND)=40.274 E(ANGL)=31.387 | | E(DIHE)=8.807 E(IMPR)=26.634 E(VDW )=46.693 E(ELEC)=141.163 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=3.919 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5057.543 E(kin)=6004.870 temperature=402.422 | | Etotal =-11062.412 grad(E)=31.032 E(BOND)=1979.665 E(ANGL)=1628.775 | | E(DIHE)=2304.900 E(IMPR)=272.291 E(VDW )=797.085 E(ELEC)=-18087.922 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=31.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5049.929 E(kin)=5972.983 temperature=400.285 | | Etotal =-11022.912 grad(E)=31.020 E(BOND)=2001.096 E(ANGL)=1617.093 | | E(DIHE)=2291.519 E(IMPR)=272.666 E(VDW )=756.342 E(ELEC)=-18012.186 | | E(HARM)=0.000 E(CDIH)=12.529 E(NCS )=0.000 E(NOE )=38.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.815 E(kin)=36.180 temperature=2.425 | | Etotal =40.217 grad(E)=0.212 E(BOND)=37.917 E(ANGL)=23.416 | | E(DIHE)=5.365 E(IMPR)=12.552 E(VDW )=52.439 E(ELEC)=70.045 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=5.329 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4865.255 E(kin)=5990.196 temperature=401.439 | | Etotal =-10855.451 grad(E)=31.255 E(BOND)=2018.028 E(ANGL)=1641.429 | | E(DIHE)=2288.767 E(IMPR)=275.646 E(VDW )=657.732 E(ELEC)=-17791.174 | | E(HARM)=0.000 E(CDIH)=13.249 E(NCS )=0.000 E(NOE )=40.874 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=175.996 E(kin)=43.004 temperature=2.882 | | Etotal =161.598 grad(E)=0.299 E(BOND)=40.884 E(ANGL)=32.762 | | E(DIHE)=8.240 E(IMPR)=23.966 E(VDW )=74.592 E(ELEC)=180.149 | | E(HARM)=0.000 E(CDIH)=3.961 E(NCS )=0.000 E(NOE )=4.617 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.03626 0.08171 0.00800 ang. mom. [amu A/ps] : -69027.63769-384411.31268 249413.89300 kin. ener. [Kcal/mol] : 2.40974 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-5355.035 E(kin)=5585.325 temperature=374.306 | | Etotal =-10940.360 grad(E)=30.856 E(BOND)=1946.196 E(ANGL)=1675.380 | | E(DIHE)=2304.900 E(IMPR)=381.207 E(VDW )=797.085 E(ELEC)=-18087.922 | | E(HARM)=0.000 E(CDIH)=10.919 E(NCS )=0.000 E(NOE )=31.874 | | 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 627694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5752.009 E(kin)=5726.113 temperature=383.741 | | Etotal =-11478.122 grad(E)=29.522 E(BOND)=1829.693 E(ANGL)=1539.271 | | E(DIHE)=2286.335 E(IMPR)=266.207 E(VDW )=767.697 E(ELEC)=-18218.226 | | E(HARM)=0.000 E(CDIH)=14.192 E(NCS )=0.000 E(NOE )=36.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5531.277 E(kin)=5646.753 temperature=378.423 | | Etotal =-11178.030 grad(E)=30.396 E(BOND)=1924.888 E(ANGL)=1598.435 | | E(DIHE)=2294.693 E(IMPR)=309.938 E(VDW )=782.146 E(ELEC)=-18142.642 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=42.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.068 E(kin)=41.461 temperature=2.779 | | Etotal =137.218 grad(E)=0.330 E(BOND)=33.942 E(ANGL)=33.810 | | E(DIHE)=8.145 E(IMPR)=29.467 E(VDW )=28.541 E(ELEC)=58.493 | | E(HARM)=0.000 E(CDIH)=3.167 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5826.592 E(kin)=5542.906 temperature=371.463 | | Etotal =-11369.497 grad(E)=29.620 E(BOND)=1878.722 E(ANGL)=1551.509 | | E(DIHE)=2285.000 E(IMPR)=274.273 E(VDW )=764.149 E(ELEC)=-18199.708 | | E(HARM)=0.000 E(CDIH)=19.947 E(NCS )=0.000 E(NOE )=56.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5852.939 E(kin)=5599.428 temperature=375.251 | | Etotal =-11452.367 grad(E)=29.951 E(BOND)=1888.139 E(ANGL)=1567.644 | | E(DIHE)=2277.127 E(IMPR)=265.936 E(VDW )=737.177 E(ELEC)=-18239.667 | | E(HARM)=0.000 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=38.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.348 E(kin)=45.912 temperature=3.077 | | Etotal =50.489 grad(E)=0.319 E(BOND)=35.213 E(ANGL)=27.084 | | E(DIHE)=6.884 E(IMPR)=11.349 E(VDW )=39.187 E(ELEC)=49.069 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=5.897 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5692.108 E(kin)=5623.091 temperature=376.837 | | Etotal =-11315.198 grad(E)=30.173 E(BOND)=1906.513 E(ANGL)=1583.040 | | E(DIHE)=2285.910 E(IMPR)=287.937 E(VDW )=759.662 E(ELEC)=-18191.155 | | E(HARM)=0.000 E(CDIH)=12.225 E(NCS )=0.000 E(NOE )=40.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.902 E(kin)=49.733 temperature=3.333 | | Etotal =171.768 grad(E)=0.393 E(BOND)=39.162 E(ANGL)=34.284 | | E(DIHE)=11.576 E(IMPR)=31.346 E(VDW )=40.996 E(ELEC)=72.581 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=5.173 | | 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 628609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629936 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5778.689 E(kin)=5554.296 temperature=372.227 | | Etotal =-11332.985 grad(E)=30.275 E(BOND)=1911.768 E(ANGL)=1573.095 | | E(DIHE)=2268.770 E(IMPR)=291.392 E(VDW )=842.028 E(ELEC)=-18277.195 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=48.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5809.342 E(kin)=5592.418 temperature=374.781 | | Etotal =-11401.761 grad(E)=30.022 E(BOND)=1900.945 E(ANGL)=1545.929 | | E(DIHE)=2293.249 E(IMPR)=290.130 E(VDW )=796.869 E(ELEC)=-18285.067 | | E(HARM)=0.000 E(CDIH)=12.258 E(NCS )=0.000 E(NOE )=43.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.452 E(kin)=35.553 temperature=2.383 | | Etotal =40.835 grad(E)=0.308 E(BOND)=27.492 E(ANGL)=25.663 | | E(DIHE)=12.490 E(IMPR)=8.443 E(VDW )=48.786 E(ELEC)=33.922 | | E(HARM)=0.000 E(CDIH)=3.558 E(NCS )=0.000 E(NOE )=5.386 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5731.186 E(kin)=5612.867 temperature=376.152 | | Etotal =-11344.052 grad(E)=30.123 E(BOND)=1904.657 E(ANGL)=1570.669 | | E(DIHE)=2288.356 E(IMPR)=288.668 E(VDW )=772.064 E(ELEC)=-18222.459 | | E(HARM)=0.000 E(CDIH)=12.236 E(NCS )=0.000 E(NOE )=41.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.320 E(kin)=47.742 temperature=3.200 | | Etotal =147.954 grad(E)=0.374 E(BOND)=35.795 E(ANGL)=36.182 | | E(DIHE)=12.382 E(IMPR)=26.075 E(VDW )=47.132 E(ELEC)=76.521 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=5.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5810.659 E(kin)=5584.307 temperature=374.238 | | Etotal =-11394.966 grad(E)=29.959 E(BOND)=1891.624 E(ANGL)=1584.336 | | E(DIHE)=2313.386 E(IMPR)=294.491 E(VDW )=772.345 E(ELEC)=-18315.934 | | E(HARM)=0.000 E(CDIH)=17.120 E(NCS )=0.000 E(NOE )=47.667 | | 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)=-5793.042 E(kin)=5599.692 temperature=375.269 | | Etotal =-11392.734 grad(E)=30.007 E(BOND)=1903.154 E(ANGL)=1559.661 | | E(DIHE)=2290.524 E(IMPR)=284.611 E(VDW )=770.479 E(ELEC)=-18259.670 | | E(HARM)=0.000 E(CDIH)=11.893 E(NCS )=0.000 E(NOE )=46.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.826 E(kin)=31.506 temperature=2.111 | | Etotal =35.528 grad(E)=0.132 E(BOND)=29.122 E(ANGL)=23.392 | | E(DIHE)=8.501 E(IMPR)=7.427 E(VDW )=25.321 E(ELEC)=47.194 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5746.650 E(kin)=5609.573 temperature=375.931 | | Etotal =-11356.223 grad(E)=30.094 E(BOND)=1904.281 E(ANGL)=1567.917 | | E(DIHE)=2288.898 E(IMPR)=287.654 E(VDW )=771.668 E(ELEC)=-18231.762 | | E(HARM)=0.000 E(CDIH)=12.150 E(NCS )=0.000 E(NOE )=42.970 | | 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 200 steps ----------------------- | E(kin)+E(total)=141.861 E(kin)=44.612 temperature=2.990 | | Etotal =131.064 grad(E)=0.334 E(BOND)=34.255 E(ANGL)=33.784 | | E(DIHE)=11.573 E(IMPR)=22.952 E(VDW )=42.741 E(ELEC)=72.167 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=5.492 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00590 -0.03433 -0.00906 ang. mom. [amu A/ps] :-179386.87010 120608.97569 59052.89396 kin. ener. [Kcal/mol] : 0.38758 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-6067.095 E(kin)=5194.690 temperature=348.127 | | Etotal =-11261.786 grad(E)=29.894 E(BOND)=1861.709 E(ANGL)=1629.635 | | E(DIHE)=2313.386 E(IMPR)=412.287 E(VDW )=772.345 E(ELEC)=-18315.934 | | E(HARM)=0.000 E(CDIH)=17.120 E(NCS )=0.000 E(NOE )=47.667 | | 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 632470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6555.225 E(kin)=5224.140 temperature=350.101 | | Etotal =-11779.365 grad(E)=29.127 E(BOND)=1837.792 E(ANGL)=1499.732 | | E(DIHE)=2277.091 E(IMPR)=278.615 E(VDW )=732.708 E(ELEC)=-18457.485 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=38.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6377.314 E(kin)=5282.619 temperature=354.020 | | Etotal =-11659.933 grad(E)=29.221 E(BOND)=1827.345 E(ANGL)=1502.011 | | E(DIHE)=2291.972 E(IMPR)=318.698 E(VDW )=742.666 E(ELEC)=-18400.837 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=44.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.559 E(kin)=46.069 temperature=3.087 | | Etotal =133.235 grad(E)=0.274 E(BOND)=30.973 E(ANGL)=36.850 | | E(DIHE)=11.632 E(IMPR)=29.755 E(VDW )=31.635 E(ELEC)=40.282 | | E(HARM)=0.000 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=5.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6607.142 E(kin)=5203.020 temperature=348.685 | | Etotal =-11810.163 grad(E)=29.171 E(BOND)=1820.148 E(ANGL)=1493.726 | | E(DIHE)=2265.894 E(IMPR)=251.238 E(VDW )=755.082 E(ELEC)=-18453.962 | | E(HARM)=0.000 E(CDIH)=11.258 E(NCS )=0.000 E(NOE )=46.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6628.754 E(kin)=5228.631 temperature=350.402 | | Etotal =-11857.385 grad(E)=28.935 E(BOND)=1799.927 E(ANGL)=1461.657 | | E(DIHE)=2285.168 E(IMPR)=276.140 E(VDW )=758.798 E(ELEC)=-18500.469 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=50.092 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.977 E(kin)=35.832 temperature=2.401 | | Etotal =34.324 grad(E)=0.195 E(BOND)=25.187 E(ANGL)=25.977 | | E(DIHE)=9.248 E(IMPR)=10.722 E(VDW )=26.473 E(ELEC)=51.606 | | E(HARM)=0.000 E(CDIH)=2.915 E(NCS )=0.000 E(NOE )=4.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6503.034 E(kin)=5255.625 temperature=352.211 | | Etotal =-11758.659 grad(E)=29.078 E(BOND)=1813.636 E(ANGL)=1481.834 | | E(DIHE)=2288.570 E(IMPR)=297.419 E(VDW )=750.732 E(ELEC)=-18450.653 | | E(HARM)=0.000 E(CDIH)=12.365 E(NCS )=0.000 E(NOE )=47.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.528 E(kin)=49.314 temperature=3.305 | | Etotal =138.606 grad(E)=0.278 E(BOND)=31.381 E(ANGL)=37.729 | | E(DIHE)=11.045 E(IMPR)=30.870 E(VDW )=30.263 E(ELEC)=68.004 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=5.889 | | 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 633860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6747.876 E(kin)=5222.022 temperature=349.959 | | Etotal =-11969.898 grad(E)=28.756 E(BOND)=1810.697 E(ANGL)=1402.936 | | E(DIHE)=2286.159 E(IMPR)=241.693 E(VDW )=903.590 E(ELEC)=-18670.549 | | E(HARM)=0.000 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=46.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6685.436 E(kin)=5240.264 temperature=351.181 | | Etotal =-11925.700 grad(E)=28.844 E(BOND)=1797.159 E(ANGL)=1452.091 | | E(DIHE)=2277.051 E(IMPR)=258.410 E(VDW )=812.126 E(ELEC)=-18575.673 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=43.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.176 E(kin)=26.922 temperature=1.804 | | Etotal =49.017 grad(E)=0.235 E(BOND)=30.768 E(ANGL)=29.153 | | E(DIHE)=10.913 E(IMPR)=14.840 E(VDW )=32.850 E(ELEC)=59.816 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6563.835 E(kin)=5250.505 temperature=351.868 | | Etotal =-11814.340 grad(E)=29.000 E(BOND)=1808.144 E(ANGL)=1471.919 | | E(DIHE)=2284.730 E(IMPR)=284.416 E(VDW )=771.196 E(ELEC)=-18492.326 | | E(HARM)=0.000 E(CDIH)=11.451 E(NCS )=0.000 E(NOE )=46.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=165.118 E(kin)=43.764 temperature=2.933 | | Etotal =140.745 grad(E)=0.286 E(BOND)=32.131 E(ANGL)=37.800 | | E(DIHE)=12.268 E(IMPR)=32.355 E(VDW )=42.519 E(ELEC)=88.028 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 635852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6696.713 E(kin)=5265.923 temperature=352.901 | | Etotal =-11962.636 grad(E)=28.941 E(BOND)=1804.200 E(ANGL)=1422.395 | | E(DIHE)=2297.442 E(IMPR)=274.903 E(VDW )=813.533 E(ELEC)=-18624.948 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6729.099 E(kin)=5218.000 temperature=349.689 | | Etotal =-11947.099 grad(E)=28.807 E(BOND)=1806.225 E(ANGL)=1445.037 | | E(DIHE)=2291.432 E(IMPR)=269.233 E(VDW )=908.402 E(ELEC)=-18717.324 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=39.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.668 E(kin)=34.244 temperature=2.295 | | Etotal =36.066 grad(E)=0.142 E(BOND)=25.992 E(ANGL)=21.981 | | E(DIHE)=8.751 E(IMPR)=13.449 E(VDW )=42.746 E(ELEC)=35.350 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=5.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6605.151 E(kin)=5242.379 temperature=351.323 | | Etotal =-11847.529 grad(E)=28.952 E(BOND)=1807.664 E(ANGL)=1465.199 | | E(DIHE)=2286.406 E(IMPR)=280.620 E(VDW )=805.498 E(ELEC)=-18548.576 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=44.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.206 E(kin)=43.906 temperature=2.942 | | Etotal =135.966 grad(E)=0.271 E(BOND)=30.723 E(ANGL)=36.441 | | E(DIHE)=11.851 E(IMPR)=29.557 E(VDW )=73.092 E(ELEC)=124.964 | | E(HARM)=0.000 E(CDIH)=3.149 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.01754 -0.03739 -0.00263 ang. mom. [amu A/ps] : -35548.04336 75502.12305-291897.53320 kin. ener. [Kcal/mol] : 0.51235 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-6949.126 E(kin)=4890.446 temperature=327.738 | | Etotal =-11839.572 grad(E)=28.945 E(BOND)=1775.693 E(ANGL)=1464.006 | | E(DIHE)=2297.442 E(IMPR)=384.864 E(VDW )=813.533 E(ELEC)=-18624.948 | | E(HARM)=0.000 E(CDIH)=10.617 E(NCS )=0.000 E(NOE )=39.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7471.751 E(kin)=4918.364 temperature=329.609 | | Etotal =-12390.114 grad(E)=27.943 E(BOND)=1764.516 E(ANGL)=1322.482 | | E(DIHE)=2300.019 E(IMPR)=239.605 E(VDW )=987.784 E(ELEC)=-19054.896 | | E(HARM)=0.000 E(CDIH)=8.302 E(NCS )=0.000 E(NOE )=42.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7264.192 E(kin)=4914.505 temperature=329.350 | | Etotal =-12178.697 grad(E)=28.293 E(BOND)=1754.873 E(ANGL)=1397.795 | | E(DIHE)=2302.541 E(IMPR)=261.792 E(VDW )=847.351 E(ELEC)=-18796.764 | | E(HARM)=0.000 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=43.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.996 E(kin)=41.264 temperature=2.765 | | Etotal =139.818 grad(E)=0.262 E(BOND)=36.100 E(ANGL)=35.237 | | E(DIHE)=7.443 E(IMPR)=37.694 E(VDW )=70.482 E(ELEC)=128.493 | | E(HARM)=0.000 E(CDIH)=3.108 E(NCS )=0.000 E(NOE )=4.290 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7502.163 E(kin)=4772.018 temperature=319.801 | | Etotal =-12274.182 grad(E)=28.261 E(BOND)=1760.545 E(ANGL)=1400.747 | | E(DIHE)=2279.202 E(IMPR)=232.493 E(VDW )=877.550 E(ELEC)=-18877.290 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=47.131 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7526.782 E(kin)=4849.902 temperature=325.021 | | Etotal =-12376.684 grad(E)=27.925 E(BOND)=1727.396 E(ANGL)=1360.966 | | E(DIHE)=2298.837 E(IMPR)=241.613 E(VDW )=909.589 E(ELEC)=-18966.266 | | E(HARM)=0.000 E(CDIH)=9.708 E(NCS )=0.000 E(NOE )=41.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.481 E(kin)=35.831 temperature=2.401 | | Etotal =42.245 grad(E)=0.233 E(BOND)=37.247 E(ANGL)=25.802 | | E(DIHE)=8.747 E(IMPR)=12.485 E(VDW )=46.660 E(ELEC)=53.505 | | E(HARM)=0.000 E(CDIH)=3.176 E(NCS )=0.000 E(NOE )=4.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7395.487 E(kin)=4882.204 temperature=327.186 | | Etotal =-12277.690 grad(E)=28.109 E(BOND)=1741.135 E(ANGL)=1379.380 | | E(DIHE)=2300.689 E(IMPR)=251.702 E(VDW )=878.470 E(ELEC)=-18881.515 | | E(HARM)=0.000 E(CDIH)=9.843 E(NCS )=0.000 E(NOE )=42.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.408 E(kin)=50.365 temperature=3.375 | | Etotal =143.062 grad(E)=0.309 E(BOND)=39.166 E(ANGL)=35.956 | | E(DIHE)=8.330 E(IMPR)=29.836 E(VDW )=67.386 E(ELEC)=129.882 | | E(HARM)=0.000 E(CDIH)=3.145 E(NCS )=0.000 E(NOE )=4.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 638297 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7664.104 E(kin)=4820.842 temperature=323.073 | | Etotal =-12484.946 grad(E)=27.741 E(BOND)=1685.793 E(ANGL)=1372.775 | | E(DIHE)=2294.101 E(IMPR)=228.289 E(VDW )=811.778 E(ELEC)=-18924.269 | | E(HARM)=0.000 E(CDIH)=8.414 E(NCS )=0.000 E(NOE )=38.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7558.297 E(kin)=4870.414 temperature=326.396 | | Etotal =-12428.712 grad(E)=27.873 E(BOND)=1713.206 E(ANGL)=1361.696 | | E(DIHE)=2290.138 E(IMPR)=237.669 E(VDW )=837.207 E(ELEC)=-18923.399 | | E(HARM)=0.000 E(CDIH)=8.247 E(NCS )=0.000 E(NOE )=46.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.501 E(kin)=37.657 temperature=2.524 | | Etotal =81.148 grad(E)=0.174 E(BOND)=29.432 E(ANGL)=25.129 | | E(DIHE)=9.546 E(IMPR)=10.252 E(VDW )=19.037 E(ELEC)=47.768 | | E(HARM)=0.000 E(CDIH)=2.028 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7449.757 E(kin)=4878.274 temperature=326.922 | | Etotal =-12328.031 grad(E)=28.030 E(BOND)=1731.825 E(ANGL)=1373.486 | | E(DIHE)=2297.172 E(IMPR)=247.025 E(VDW )=864.715 E(ELEC)=-18895.476 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=43.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.115 E(kin)=46.847 temperature=3.140 | | Etotal =144.595 grad(E)=0.293 E(BOND)=38.532 E(ANGL)=33.792 | | E(DIHE)=10.068 E(IMPR)=25.928 E(VDW )=59.383 E(ELEC)=111.340 | | E(HARM)=0.000 E(CDIH)=2.921 E(NCS )=0.000 E(NOE )=4.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639101 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7590.422 E(kin)=4862.808 temperature=325.886 | | Etotal =-12453.230 grad(E)=28.252 E(BOND)=1767.248 E(ANGL)=1374.954 | | E(DIHE)=2285.767 E(IMPR)=264.724 E(VDW )=893.794 E(ELEC)=-19097.670 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=49.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7580.668 E(kin)=4842.416 temperature=324.519 | | Etotal =-12423.084 grad(E)=27.873 E(BOND)=1718.657 E(ANGL)=1370.553 | | E(DIHE)=2291.820 E(IMPR)=245.894 E(VDW )=868.538 E(ELEC)=-18974.725 | | E(HARM)=0.000 E(CDIH)=11.853 E(NCS )=0.000 E(NOE )=44.325 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.823 E(kin)=35.588 temperature=2.385 | | Etotal =32.517 grad(E)=0.185 E(BOND)=31.600 E(ANGL)=21.845 | | E(DIHE)=6.993 E(IMPR)=13.754 E(VDW )=20.236 E(ELEC)=43.184 | | E(HARM)=0.000 E(CDIH)=2.690 E(NCS )=0.000 E(NOE )=7.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7482.485 E(kin)=4869.309 temperature=326.321 | | Etotal =-12351.794 grad(E)=27.991 E(BOND)=1728.533 E(ANGL)=1372.752 | | E(DIHE)=2295.834 E(IMPR)=246.742 E(VDW )=865.671 E(ELEC)=-18915.288 | | E(HARM)=0.000 E(CDIH)=9.947 E(NCS )=0.000 E(NOE )=44.015 | | 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 200 steps ----------------------- | E(kin)+E(total)=155.250 E(kin)=46.944 temperature=3.146 | | Etotal =132.813 grad(E)=0.279 E(BOND)=37.359 E(ANGL)=31.262 | | E(DIHE)=9.676 E(IMPR)=23.489 E(VDW )=52.439 E(ELEC)=104.601 | | E(HARM)=0.000 E(CDIH)=3.069 E(NCS )=0.000 E(NOE )=5.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.01082 -0.00373 0.02567 ang. mom. [amu A/ps] : -80698.24328 -8484.46066 230930.37917 kin. ener. [Kcal/mol] : 0.23622 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-7900.536 E(kin)=4434.739 temperature=297.198 | | Etotal =-12335.275 grad(E)=28.342 E(BOND)=1741.008 E(ANGL)=1416.557 | | E(DIHE)=2285.767 E(IMPR)=367.315 E(VDW )=893.794 E(ELEC)=-19097.670 | | E(HARM)=0.000 E(CDIH)=8.063 E(NCS )=0.000 E(NOE )=49.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8275.506 E(kin)=4506.616 temperature=302.015 | | Etotal =-12782.122 grad(E)=27.312 E(BOND)=1608.757 E(ANGL)=1334.279 | | E(DIHE)=2296.277 E(IMPR)=220.695 E(VDW )=813.799 E(ELEC)=-19104.319 | | E(HARM)=0.000 E(CDIH)=9.562 E(NCS )=0.000 E(NOE )=38.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8127.414 E(kin)=4523.200 temperature=303.127 | | Etotal =-12650.615 grad(E)=27.577 E(BOND)=1669.357 E(ANGL)=1315.984 | | E(DIHE)=2308.583 E(IMPR)=252.076 E(VDW )=836.081 E(ELEC)=-19085.658 | | E(HARM)=0.000 E(CDIH)=9.486 E(NCS )=0.000 E(NOE )=43.476 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.787 E(kin)=34.191 temperature=2.291 | | Etotal =111.402 grad(E)=0.287 E(BOND)=32.510 E(ANGL)=26.451 | | E(DIHE)=9.145 E(IMPR)=37.357 E(VDW )=31.370 E(ELEC)=29.815 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=3.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8389.184 E(kin)=4462.777 temperature=299.077 | | Etotal =-12851.961 grad(E)=27.464 E(BOND)=1653.963 E(ANGL)=1303.198 | | E(DIHE)=2293.300 E(IMPR)=202.567 E(VDW )=1007.134 E(ELEC)=-19370.579 | | E(HARM)=0.000 E(CDIH)=11.504 E(NCS )=0.000 E(NOE )=46.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8352.105 E(kin)=4490.279 temperature=300.920 | | Etotal =-12842.384 grad(E)=27.301 E(BOND)=1645.911 E(ANGL)=1277.174 | | E(DIHE)=2293.957 E(IMPR)=229.417 E(VDW )=904.399 E(ELEC)=-19250.305 | | E(HARM)=0.000 E(CDIH)=11.244 E(NCS )=0.000 E(NOE )=45.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.917 E(kin)=28.132 temperature=1.885 | | Etotal =36.954 grad(E)=0.208 E(BOND)=26.148 E(ANGL)=20.477 | | E(DIHE)=3.654 E(IMPR)=14.918 E(VDW )=57.133 E(ELEC)=77.901 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=4.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8239.760 E(kin)=4506.740 temperature=302.024 | | Etotal =-12746.499 grad(E)=27.439 E(BOND)=1657.634 E(ANGL)=1296.579 | | E(DIHE)=2301.270 E(IMPR)=240.747 E(VDW )=870.240 E(ELEC)=-19167.982 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=44.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.853 E(kin)=35.372 temperature=2.370 | | Etotal =126.814 grad(E)=0.286 E(BOND)=31.745 E(ANGL)=30.595 | | E(DIHE)=10.098 E(IMPR)=30.617 E(VDW )=57.367 E(ELEC)=101.271 | | E(HARM)=0.000 E(CDIH)=3.228 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 | ------------------------------------------------------------------------------- NBONDS: found 642378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8492.340 E(kin)=4482.656 temperature=300.409 | | Etotal =-12974.995 grad(E)=26.893 E(BOND)=1645.768 E(ANGL)=1260.101 | | E(DIHE)=2286.789 E(IMPR)=225.347 E(VDW )=982.710 E(ELEC)=-19428.700 | | E(HARM)=0.000 E(CDIH)=13.439 E(NCS )=0.000 E(NOE )=39.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8424.750 E(kin)=4488.978 temperature=300.833 | | Etotal =-12913.728 grad(E)=27.164 E(BOND)=1638.837 E(ANGL)=1281.366 | | E(DIHE)=2296.005 E(IMPR)=218.370 E(VDW )=947.023 E(ELEC)=-19345.860 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=42.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.058 E(kin)=31.717 temperature=2.126 | | Etotal =47.277 grad(E)=0.240 E(BOND)=21.754 E(ANGL)=27.418 | | E(DIHE)=6.102 E(IMPR)=11.786 E(VDW )=28.592 E(ELEC)=50.597 | | E(HARM)=0.000 E(CDIH)=2.722 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 150 steps ----------------------------- | E(kin)+E(total)=-8301.423 E(kin)=4500.819 temperature=301.627 | | Etotal =-12802.242 grad(E)=27.348 E(BOND)=1651.368 E(ANGL)=1291.508 | | E(DIHE)=2299.515 E(IMPR)=233.288 E(VDW )=895.834 E(ELEC)=-19227.274 | | E(HARM)=0.000 E(CDIH)=9.722 E(NCS )=0.000 E(NOE )=43.797 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.036 E(kin)=35.207 temperature=2.359 | | Etotal =132.969 grad(E)=0.301 E(BOND)=30.134 E(ANGL)=30.431 | | E(DIHE)=9.303 E(IMPR)=27.973 E(VDW )=61.454 E(ELEC)=121.334 | | E(HARM)=0.000 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=4.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8558.475 E(kin)=4478.105 temperature=300.105 | | Etotal =-13036.580 grad(E)=26.967 E(BOND)=1645.710 E(ANGL)=1289.226 | | E(DIHE)=2289.628 E(IMPR)=225.058 E(VDW )=951.703 E(ELEC)=-19488.163 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=44.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8516.607 E(kin)=4484.810 temperature=300.554 | | Etotal =-13001.416 grad(E)=27.028 E(BOND)=1631.137 E(ANGL)=1286.402 | | E(DIHE)=2289.448 E(IMPR)=226.539 E(VDW )=955.034 E(ELEC)=-19437.738 | | E(HARM)=0.000 E(CDIH)=8.231 E(NCS )=0.000 E(NOE )=39.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.114 E(kin)=24.821 temperature=1.663 | | Etotal =35.927 grad(E)=0.154 E(BOND)=24.211 E(ANGL)=16.658 | | E(DIHE)=4.245 E(IMPR)=9.060 E(VDW )=19.408 E(ELEC)=29.870 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=2.760 | | E(COUP)=0.000 E(CARB)=0.000 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)=-8355.219 E(kin)=4496.817 temperature=301.359 | | Etotal =-12852.036 grad(E)=27.268 E(BOND)=1646.311 E(ANGL)=1290.231 | | E(DIHE)=2296.998 E(IMPR)=231.601 E(VDW )=910.634 E(ELEC)=-19279.890 | | E(HARM)=0.000 E(CDIH)=9.349 E(NCS )=0.000 E(NOE )=42.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=158.983 E(kin)=33.641 temperature=2.254 | | Etotal =144.988 grad(E)=0.305 E(BOND)=30.072 E(ANGL)=27.727 | | E(DIHE)=9.403 E(IMPR)=24.818 E(VDW )=59.864 E(ELEC)=139.892 | | E(HARM)=0.000 E(CDIH)=3.114 E(NCS )=0.000 E(NOE )=4.466 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.05195 0.02875 -0.01706 ang. mom. [amu A/ps] : -72661.55779 178240.97285 -51649.47305 kin. ener. [Kcal/mol] : 1.14159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-8846.704 E(kin)=4104.418 temperature=275.062 | | Etotal =-12951.122 grad(E)=27.112 E(BOND)=1622.344 E(ANGL)=1330.712 | | E(DIHE)=2289.628 E(IMPR)=292.397 E(VDW )=951.703 E(ELEC)=-19488.163 | | E(HARM)=0.000 E(CDIH)=6.059 E(NCS )=0.000 E(NOE )=44.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9275.441 E(kin)=4119.949 temperature=276.102 | | Etotal =-13395.391 grad(E)=25.979 E(BOND)=1544.669 E(ANGL)=1225.534 | | E(DIHE)=2296.059 E(IMPR)=219.479 E(VDW )=1031.815 E(ELEC)=-19762.295 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=41.364 | | 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)=-9136.788 E(kin)=4155.851 temperature=278.508 | | Etotal =-13292.639 grad(E)=26.058 E(BOND)=1543.860 E(ANGL)=1218.435 | | E(DIHE)=2296.321 E(IMPR)=232.980 E(VDW )=987.756 E(ELEC)=-19622.895 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=43.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.190 E(kin)=46.387 temperature=3.109 | | Etotal =113.577 grad(E)=0.403 E(BOND)=27.867 E(ANGL)=34.619 | | E(DIHE)=5.922 E(IMPR)=17.382 E(VDW )=30.898 E(ELEC)=88.432 | | E(HARM)=0.000 E(CDIH)=1.882 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649195 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9348.111 E(kin)=4133.509 temperature=277.011 | | Etotal =-13481.620 grad(E)=25.854 E(BOND)=1559.999 E(ANGL)=1181.290 | | E(DIHE)=2293.880 E(IMPR)=205.249 E(VDW )=951.141 E(ELEC)=-19733.643 | | E(HARM)=0.000 E(CDIH)=11.245 E(NCS )=0.000 E(NOE )=49.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9325.051 E(kin)=4113.055 temperature=275.640 | | Etotal =-13438.106 grad(E)=25.769 E(BOND)=1527.998 E(ANGL)=1189.880 | | E(DIHE)=2305.565 E(IMPR)=211.886 E(VDW )=1026.690 E(ELEC)=-19750.431 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=42.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.419 E(kin)=26.848 temperature=1.799 | | Etotal =28.817 grad(E)=0.207 E(BOND)=28.529 E(ANGL)=22.726 | | E(DIHE)=11.058 E(IMPR)=10.922 E(VDW )=26.266 E(ELEC)=28.156 | | E(HARM)=0.000 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=5.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9230.920 E(kin)=4134.453 temperature=277.074 | | Etotal =-13365.373 grad(E)=25.914 E(BOND)=1535.929 E(ANGL)=1204.158 | | E(DIHE)=2300.943 E(IMPR)=222.433 E(VDW )=1007.223 E(ELEC)=-19686.663 | | E(HARM)=0.000 E(CDIH)=7.625 E(NCS )=0.000 E(NOE )=42.980 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.303 E(kin)=43.522 temperature=2.917 | | Etotal =110.251 grad(E)=0.352 E(BOND)=29.294 E(ANGL)=32.578 | | E(DIHE)=10.002 E(IMPR)=17.943 E(VDW )=34.659 E(ELEC)=91.503 | | E(HARM)=0.000 E(CDIH)=2.292 E(NCS )=0.000 E(NOE )=4.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9513.808 E(kin)=4123.604 temperature=276.347 | | Etotal =-13637.411 grad(E)=25.389 E(BOND)=1550.618 E(ANGL)=1176.638 | | E(DIHE)=2270.830 E(IMPR)=205.211 E(VDW )=951.825 E(ELEC)=-19838.686 | | E(HARM)=0.000 E(CDIH)=8.742 E(NCS )=0.000 E(NOE )=37.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9433.863 E(kin)=4122.872 temperature=276.298 | | Etotal =-13556.735 grad(E)=25.626 E(BOND)=1517.490 E(ANGL)=1176.046 | | E(DIHE)=2282.712 E(IMPR)=219.478 E(VDW )=997.718 E(ELEC)=-19802.458 | | E(HARM)=0.000 E(CDIH)=8.526 E(NCS )=0.000 E(NOE )=43.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.970 E(kin)=27.157 temperature=1.820 | | Etotal =57.500 grad(E)=0.188 E(BOND)=32.193 E(ANGL)=20.726 | | E(DIHE)=7.408 E(IMPR)=11.932 E(VDW )=34.150 E(ELEC)=51.610 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9298.568 E(kin)=4130.593 temperature=276.816 | | Etotal =-13429.160 grad(E)=25.818 E(BOND)=1529.783 E(ANGL)=1194.787 | | E(DIHE)=2294.866 E(IMPR)=221.448 E(VDW )=1004.055 E(ELEC)=-19725.262 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=43.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=149.795 E(kin)=39.222 temperature=2.629 | | Etotal =131.694 grad(E)=0.336 E(BOND)=31.513 E(ANGL)=32.037 | | E(DIHE)=12.603 E(IMPR)=16.249 E(VDW )=34.780 E(ELEC)=97.208 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=4.105 | | 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 651644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9553.215 E(kin)=4131.729 temperature=276.892 | | Etotal =-13684.945 grad(E)=25.581 E(BOND)=1566.466 E(ANGL)=1150.575 | | E(DIHE)=2257.025 E(IMPR)=214.664 E(VDW )=1084.728 E(ELEC)=-20014.813 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=46.960 | | 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)=-9504.774 E(kin)=4109.399 temperature=275.395 | | Etotal =-13614.174 grad(E)=25.581 E(BOND)=1521.437 E(ANGL)=1162.603 | | E(DIHE)=2279.772 E(IMPR)=213.416 E(VDW )=1015.695 E(ELEC)=-19858.802 | | E(HARM)=0.000 E(CDIH)=8.694 E(NCS )=0.000 E(NOE )=43.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.422 E(kin)=24.314 temperature=1.629 | | Etotal =33.101 grad(E)=0.132 E(BOND)=29.822 E(ANGL)=18.059 | | E(DIHE)=8.192 E(IMPR)=6.521 E(VDW )=44.559 E(ELEC)=64.610 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=5.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9350.119 E(kin)=4125.294 temperature=276.461 | | Etotal =-13475.414 grad(E)=25.759 E(BOND)=1527.696 E(ANGL)=1186.741 | | E(DIHE)=2291.092 E(IMPR)=219.440 E(VDW )=1006.965 E(ELEC)=-19758.647 | | E(HARM)=0.000 E(CDIH)=8.118 E(NCS )=0.000 E(NOE )=43.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.674 E(kin)=37.227 temperature=2.495 | | Etotal =140.355 grad(E)=0.315 E(BOND)=31.308 E(ANGL)=32.335 | | E(DIHE)=13.365 E(IMPR)=14.858 E(VDW )=37.802 E(ELEC)=107.119 | | E(HARM)=0.000 E(CDIH)=2.355 E(NCS )=0.000 E(NOE )=4.397 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.00239 0.00816 0.00844 ang. mom. [amu A/ps] : 10409.00327 61278.16090 -19383.73328 kin. ener. [Kcal/mol] : 0.04292 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-9899.340 E(kin)=3705.140 temperature=248.304 | | Etotal =-13604.481 grad(E)=25.850 E(BOND)=1544.481 E(ANGL)=1187.284 | | E(DIHE)=2257.025 E(IMPR)=280.404 E(VDW )=1084.728 E(ELEC)=-20014.813 | | E(HARM)=0.000 E(CDIH)=9.451 E(NCS )=0.000 E(NOE )=46.960 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10203.107 E(kin)=3730.729 temperature=250.018 | | Etotal =-13933.836 grad(E)=25.090 E(BOND)=1509.177 E(ANGL)=1134.225 | | E(DIHE)=2270.792 E(IMPR)=197.683 E(VDW )=1014.567 E(ELEC)=-20114.329 | | E(HARM)=0.000 E(CDIH)=10.088 E(NCS )=0.000 E(NOE )=43.960 | | 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)=-10059.577 E(kin)=3767.444 temperature=252.479 | | Etotal =-13827.021 grad(E)=25.234 E(BOND)=1481.261 E(ANGL)=1122.633 | | E(DIHE)=2270.775 E(IMPR)=216.277 E(VDW )=1034.191 E(ELEC)=-20003.506 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=42.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.932 E(kin)=25.827 temperature=1.731 | | Etotal =100.523 grad(E)=0.220 E(BOND)=37.906 E(ANGL)=26.972 | | E(DIHE)=6.437 E(IMPR)=13.540 E(VDW )=29.295 E(ELEC)=52.714 | | E(HARM)=0.000 E(CDIH)=2.313 E(NCS )=0.000 E(NOE )=3.602 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10313.698 E(kin)=3701.330 temperature=248.048 | | Etotal =-14015.028 grad(E)=25.116 E(BOND)=1540.658 E(ANGL)=1073.265 | | E(DIHE)=2284.592 E(IMPR)=203.549 E(VDW )=1078.980 E(ELEC)=-20239.559 | | E(HARM)=0.000 E(CDIH)=6.825 E(NCS )=0.000 E(NOE )=36.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10275.519 E(kin)=3744.017 temperature=250.909 | | Etotal =-14019.537 grad(E)=24.905 E(BOND)=1457.412 E(ANGL)=1090.104 | | E(DIHE)=2278.646 E(IMPR)=199.735 E(VDW )=1032.925 E(ELEC)=-20129.649 | | E(HARM)=0.000 E(CDIH)=8.265 E(NCS )=0.000 E(NOE )=43.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.544 E(kin)=21.848 temperature=1.464 | | Etotal =39.917 grad(E)=0.168 E(BOND)=42.111 E(ANGL)=19.923 | | E(DIHE)=6.778 E(IMPR)=7.873 E(VDW )=30.099 E(ELEC)=58.274 | | E(HARM)=0.000 E(CDIH)=1.441 E(NCS )=0.000 E(NOE )=5.244 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10167.548 E(kin)=3755.731 temperature=251.694 | | Etotal =-13923.279 grad(E)=25.069 E(BOND)=1469.337 E(ANGL)=1106.368 | | E(DIHE)=2274.711 E(IMPR)=208.006 E(VDW )=1033.558 E(ELEC)=-20066.577 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=42.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.485 E(kin)=26.634 temperature=1.785 | | Etotal =122.942 grad(E)=0.256 E(BOND)=41.800 E(ANGL)=28.753 | | E(DIHE)=7.693 E(IMPR)=13.823 E(VDW )=29.707 E(ELEC)=84.056 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=4.502 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10423.181 E(kin)=3719.613 temperature=249.273 | | Etotal =-14142.794 grad(E)=24.670 E(BOND)=1524.709 E(ANGL)=1050.228 | | E(DIHE)=2263.737 E(IMPR)=190.239 E(VDW )=1155.053 E(ELEC)=-20388.950 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=50.912 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10376.376 E(kin)=3743.613 temperature=250.882 | | Etotal =-14119.989 grad(E)=24.732 E(BOND)=1455.589 E(ANGL)=1065.145 | | E(DIHE)=2279.334 E(IMPR)=191.410 E(VDW )=1135.220 E(ELEC)=-20299.291 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=45.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.347 E(kin)=26.246 temperature=1.759 | | Etotal =46.060 grad(E)=0.175 E(BOND)=49.689 E(ANGL)=20.676 | | E(DIHE)=8.041 E(IMPR)=10.470 E(VDW )=25.767 E(ELEC)=56.308 | | E(HARM)=0.000 E(CDIH)=2.166 E(NCS )=0.000 E(NOE )=4.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10237.157 E(kin)=3751.691 temperature=251.423 | | Etotal =-13988.849 grad(E)=24.957 E(BOND)=1464.754 E(ANGL)=1092.627 | | E(DIHE)=2276.252 E(IMPR)=202.474 E(VDW )=1067.445 E(ELEC)=-20144.149 | | E(HARM)=0.000 E(CDIH)=7.858 E(NCS )=0.000 E(NOE )=43.889 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.984 E(kin)=27.114 temperature=1.817 | | Etotal =139.221 grad(E)=0.281 E(BOND)=45.054 E(ANGL)=32.731 | | E(DIHE)=8.109 E(IMPR)=15.004 E(VDW )=55.734 E(ELEC)=133.423 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=4.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10470.908 E(kin)=3749.455 temperature=251.273 | | Etotal =-14220.363 grad(E)=24.612 E(BOND)=1481.328 E(ANGL)=1087.560 | | E(DIHE)=2268.240 E(IMPR)=198.674 E(VDW )=1084.191 E(ELEC)=-20381.468 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=34.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10441.747 E(kin)=3737.644 temperature=250.482 | | Etotal =-14179.390 grad(E)=24.598 E(BOND)=1444.845 E(ANGL)=1084.307 | | E(DIHE)=2260.965 E(IMPR)=193.477 E(VDW )=1129.277 E(ELEC)=-20340.435 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=41.158 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.313 E(kin)=23.259 temperature=1.559 | | Etotal =27.519 grad(E)=0.157 E(BOND)=45.881 E(ANGL)=19.501 | | E(DIHE)=3.915 E(IMPR)=6.628 E(VDW )=20.618 E(ELEC)=45.087 | | E(HARM)=0.000 E(CDIH)=1.884 E(NCS )=0.000 E(NOE )=4.616 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10288.305 E(kin)=3748.179 temperature=251.188 | | Etotal =-14036.484 grad(E)=24.867 E(BOND)=1459.777 E(ANGL)=1090.547 | | E(DIHE)=2272.430 E(IMPR)=200.225 E(VDW )=1082.903 E(ELEC)=-20193.220 | | E(HARM)=0.000 E(CDIH)=7.647 E(NCS )=0.000 E(NOE )=43.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.673 E(kin)=26.900 temperature=1.803 | | Etotal =146.743 grad(E)=0.299 E(BOND)=46.076 E(ANGL)=30.191 | | E(DIHE)=9.847 E(IMPR)=13.964 E(VDW )=56.150 E(ELEC)=145.202 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=4.776 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00697 -0.01985 -0.01309 ang. mom. [amu A/ps] : -96564.09888 13335.12220 -16787.88002 kin. ener. [Kcal/mol] : 0.18364 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-10776.703 E(kin)=3363.208 temperature=225.389 | | Etotal =-14139.912 grad(E)=25.022 E(BOND)=1460.673 E(ANGL)=1124.839 | | E(DIHE)=2268.240 E(IMPR)=262.501 E(VDW )=1084.191 E(ELEC)=-20381.468 | | E(HARM)=0.000 E(CDIH)=6.561 E(NCS )=0.000 E(NOE )=34.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657493 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11195.976 E(kin)=3400.737 temperature=227.904 | | Etotal =-14596.713 grad(E)=23.528 E(BOND)=1428.584 E(ANGL)=967.513 | | E(DIHE)=2262.420 E(IMPR)=198.771 E(VDW )=1216.246 E(ELEC)=-20721.348 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=43.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11034.612 E(kin)=3408.818 temperature=228.445 | | Etotal =-14443.430 grad(E)=24.104 E(BOND)=1389.698 E(ANGL)=1037.630 | | E(DIHE)=2257.363 E(IMPR)=206.828 E(VDW )=1110.419 E(ELEC)=-20492.502 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=39.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.659 E(kin)=29.462 temperature=1.974 | | Etotal =104.446 grad(E)=0.332 E(BOND)=44.740 E(ANGL)=34.011 | | E(DIHE)=5.653 E(IMPR)=11.370 E(VDW )=45.591 E(ELEC)=108.412 | | E(HARM)=0.000 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=4.383 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11350.037 E(kin)=3384.251 temperature=226.799 | | Etotal =-14734.288 grad(E)=23.350 E(BOND)=1436.014 E(ANGL)=1000.365 | | E(DIHE)=2269.052 E(IMPR)=189.975 E(VDW )=1278.340 E(ELEC)=-20949.009 | | E(HARM)=0.000 E(CDIH)=7.718 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11284.304 E(kin)=3375.542 temperature=226.215 | | Etotal =-14659.846 grad(E)=23.693 E(BOND)=1378.926 E(ANGL)=972.664 | | E(DIHE)=2271.598 E(IMPR)=193.527 E(VDW )=1257.577 E(ELEC)=-20779.883 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=38.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.365 E(kin)=22.024 temperature=1.476 | | Etotal =50.803 grad(E)=0.225 E(BOND)=48.208 E(ANGL)=24.323 | | E(DIHE)=6.890 E(IMPR)=9.758 E(VDW )=31.574 E(ELEC)=88.577 | | E(HARM)=0.000 E(CDIH)=2.059 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11159.458 E(kin)=3392.180 temperature=227.330 | | Etotal =-14551.638 grad(E)=23.898 E(BOND)=1384.312 E(ANGL)=1005.147 | | E(DIHE)=2264.480 E(IMPR)=200.177 E(VDW )=1183.998 E(ELEC)=-20636.193 | | E(HARM)=0.000 E(CDIH)=7.298 E(NCS )=0.000 E(NOE )=39.141 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.527 E(kin)=30.876 temperature=2.069 | | Etotal =135.845 grad(E)=0.350 E(BOND)=46.817 E(ANGL)=43.924 | | E(DIHE)=9.507 E(IMPR)=12.509 E(VDW )=83.376 E(ELEC)=174.489 | | E(HARM)=0.000 E(CDIH)=2.211 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 | ------------------------------------------------------------------------------- NBONDS: found 658980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11388.245 E(kin)=3398.335 temperature=227.743 | | Etotal =-14786.580 grad(E)=23.397 E(BOND)=1399.243 E(ANGL)=969.235 | | E(DIHE)=2264.204 E(IMPR)=189.528 E(VDW )=1277.774 E(ELEC)=-20937.805 | | E(HARM)=0.000 E(CDIH)=10.093 E(NCS )=0.000 E(NOE )=41.149 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11384.842 E(kin)=3363.090 temperature=225.381 | | Etotal =-14747.932 grad(E)=23.503 E(BOND)=1364.864 E(ANGL)=976.185 | | E(DIHE)=2267.869 E(IMPR)=190.328 E(VDW )=1272.801 E(ELEC)=-20867.710 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=39.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.217 E(kin)=22.600 temperature=1.515 | | Etotal =22.034 grad(E)=0.237 E(BOND)=42.787 E(ANGL)=25.227 | | E(DIHE)=4.322 E(IMPR)=8.236 E(VDW )=5.899 E(ELEC)=45.430 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=3.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11234.586 E(kin)=3382.483 temperature=226.680 | | Etotal =-14617.070 grad(E)=23.766 E(BOND)=1377.829 E(ANGL)=995.493 | | E(DIHE)=2265.610 E(IMPR)=196.894 E(VDW )=1213.599 E(ELEC)=-20713.365 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=39.192 | | 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 150 steps ----------------------- | E(kin)+E(total)=166.349 E(kin)=31.526 temperature=2.113 | | Etotal =145.007 grad(E)=0.368 E(BOND)=46.427 E(ANGL)=41.046 | | E(DIHE)=8.308 E(IMPR)=12.186 E(VDW )=79.990 E(ELEC)=181.374 | | E(HARM)=0.000 E(CDIH)=2.162 E(NCS )=0.000 E(NOE )=3.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 661058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662319 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11414.491 E(kin)=3363.516 temperature=225.409 | | Etotal =-14778.008 grad(E)=23.599 E(BOND)=1398.926 E(ANGL)=950.710 | | E(DIHE)=2276.697 E(IMPR)=205.656 E(VDW )=1194.107 E(ELEC)=-20853.631 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=41.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11427.254 E(kin)=3360.192 temperature=225.186 | | Etotal =-14787.445 grad(E)=23.429 E(BOND)=1366.211 E(ANGL)=970.244 | | E(DIHE)=2276.886 E(IMPR)=193.203 E(VDW )=1238.054 E(ELEC)=-20885.758 | | E(HARM)=0.000 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=44.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.207 E(kin)=27.462 temperature=1.840 | | Etotal =30.673 grad(E)=0.235 E(BOND)=44.546 E(ANGL)=20.705 | | E(DIHE)=4.281 E(IMPR)=8.261 E(VDW )=24.931 E(ELEC)=51.496 | | E(HARM)=0.000 E(CDIH)=1.370 E(NCS )=0.000 E(NOE )=7.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11282.753 E(kin)=3376.910 temperature=226.307 | | Etotal =-14659.663 grad(E)=23.682 E(BOND)=1374.925 E(ANGL)=989.181 | | E(DIHE)=2268.429 E(IMPR)=195.971 E(VDW )=1219.713 E(ELEC)=-20756.463 | | E(HARM)=0.000 E(CDIH)=7.981 E(NCS )=0.000 E(NOE )=40.599 | | E(COUP)=0.000 E(CARB)=0.000 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)=166.782 E(kin)=32.049 temperature=2.148 | | Etotal =146.452 grad(E)=0.370 E(BOND)=46.239 E(ANGL)=38.604 | | E(DIHE)=8.955 E(IMPR)=11.445 E(VDW )=71.178 E(ELEC)=175.806 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=5.765 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.01115 0.02893 -0.00129 ang. mom. [amu A/ps] : 99638.71470 12308.39486-182386.72103 kin. ener. [Kcal/mol] : 0.28806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-11787.216 E(kin)=2960.650 temperature=198.411 | | Etotal =-14747.866 grad(E)=23.724 E(BOND)=1379.995 E(ANGL)=982.441 | | E(DIHE)=2276.697 E(IMPR)=222.997 E(VDW )=1194.107 E(ELEC)=-20853.631 | | E(HARM)=0.000 E(CDIH)=7.657 E(NCS )=0.000 E(NOE )=41.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 662851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12222.940 E(kin)=3000.035 temperature=201.050 | | Etotal =-15222.976 grad(E)=22.619 E(BOND)=1355.697 E(ANGL)=872.139 | | E(DIHE)=2261.358 E(IMPR)=178.224 E(VDW )=1306.002 E(ELEC)=-21242.878 | | E(HARM)=0.000 E(CDIH)=8.335 E(NCS )=0.000 E(NOE )=38.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12020.586 E(kin)=3038.507 temperature=203.628 | | Etotal =-15059.093 grad(E)=22.841 E(BOND)=1322.112 E(ANGL)=915.370 | | E(DIHE)=2276.888 E(IMPR)=188.091 E(VDW )=1256.393 E(ELEC)=-21068.953 | | E(HARM)=0.000 E(CDIH)=9.375 E(NCS )=0.000 E(NOE )=41.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.753 E(kin)=28.161 temperature=1.887 | | Etotal =134.228 grad(E)=0.350 E(BOND)=37.748 E(ANGL)=25.588 | | E(DIHE)=5.939 E(IMPR)=9.024 E(VDW )=39.015 E(ELEC)=137.950 | | E(HARM)=0.000 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=4.956 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663350 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12314.557 E(kin)=3002.110 temperature=201.189 | | Etotal =-15316.667 grad(E)=22.145 E(BOND)=1319.848 E(ANGL)=866.489 | | E(DIHE)=2267.621 E(IMPR)=161.134 E(VDW )=1299.273 E(ELEC)=-21278.291 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=41.249 | | 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)=-12263.394 E(kin)=2995.294 temperature=200.733 | | Etotal =-15258.689 grad(E)=22.373 E(BOND)=1291.089 E(ANGL)=890.178 | | E(DIHE)=2263.067 E(IMPR)=175.351 E(VDW )=1312.346 E(ELEC)=-21238.057 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=40.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.849 E(kin)=19.388 temperature=1.299 | | Etotal =34.297 grad(E)=0.230 E(BOND)=31.723 E(ANGL)=15.162 | | E(DIHE)=4.785 E(IMPR)=9.303 E(VDW )=12.286 E(ELEC)=41.076 | | E(HARM)=0.000 E(CDIH)=1.256 E(NCS )=0.000 E(NOE )=1.811 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12141.990 E(kin)=3016.901 temperature=202.181 | | Etotal =-15158.891 grad(E)=22.607 E(BOND)=1306.600 E(ANGL)=902.774 | | E(DIHE)=2269.978 E(IMPR)=181.721 E(VDW )=1284.370 E(ELEC)=-21153.505 | | E(HARM)=0.000 E(CDIH)=8.041 E(NCS )=0.000 E(NOE )=41.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=157.522 E(kin)=32.424 temperature=2.173 | | Etotal =139.844 grad(E)=0.377 E(BOND)=38.161 E(ANGL)=24.515 | | E(DIHE)=8.766 E(IMPR)=11.161 E(VDW )=40.240 E(ELEC)=132.317 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=3.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 663722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664766 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12299.647 E(kin)=3008.804 temperature=201.638 | | Etotal =-15308.451 grad(E)=22.168 E(BOND)=1333.661 E(ANGL)=886.665 | | E(DIHE)=2271.749 E(IMPR)=166.246 E(VDW )=1325.271 E(ELEC)=-21336.109 | | E(HARM)=0.000 E(CDIH)=4.752 E(NCS )=0.000 E(NOE )=39.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12293.928 E(kin)=2982.759 temperature=199.892 | | Etotal =-15276.687 grad(E)=22.294 E(BOND)=1295.281 E(ANGL)=887.936 | | E(DIHE)=2262.868 E(IMPR)=169.749 E(VDW )=1332.017 E(ELEC)=-21269.651 | | E(HARM)=0.000 E(CDIH)=6.498 E(NCS )=0.000 E(NOE )=38.615 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.216 E(kin)=21.859 temperature=1.465 | | Etotal =22.469 grad(E)=0.180 E(BOND)=29.751 E(ANGL)=15.503 | | E(DIHE)=4.027 E(IMPR)=7.898 E(VDW )=30.811 E(ELEC)=46.486 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12192.636 E(kin)=3005.520 temperature=201.418 | | Etotal =-15198.156 grad(E)=22.503 E(BOND)=1302.827 E(ANGL)=897.828 | | E(DIHE)=2267.608 E(IMPR)=177.730 E(VDW )=1300.252 E(ELEC)=-21192.220 | | E(HARM)=0.000 E(CDIH)=7.527 E(NCS )=0.000 E(NOE )=40.292 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.383 E(kin)=33.454 temperature=2.242 | | Etotal =127.630 grad(E)=0.357 E(BOND)=35.977 E(ANGL)=23.015 | | E(DIHE)=8.238 E(IMPR)=11.649 E(VDW )=43.594 E(ELEC)=124.056 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 665324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665883 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12342.866 E(kin)=3004.449 temperature=201.346 | | Etotal =-15347.315 grad(E)=22.182 E(BOND)=1292.992 E(ANGL)=903.741 | | E(DIHE)=2278.317 E(IMPR)=172.282 E(VDW )=1284.385 E(ELEC)=-21325.786 | | E(HARM)=0.000 E(CDIH)=7.100 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12314.411 E(kin)=2989.585 temperature=200.350 | | Etotal =-15303.996 grad(E)=22.245 E(BOND)=1288.833 E(ANGL)=904.839 | | E(DIHE)=2270.460 E(IMPR)=178.553 E(VDW )=1292.929 E(ELEC)=-21284.669 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=39.215 | | 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)=10.085 E(kin)=14.523 temperature=0.973 | | Etotal =20.060 grad(E)=0.125 E(BOND)=28.184 E(ANGL)=20.496 | | E(DIHE)=5.973 E(IMPR)=7.573 E(VDW )=24.482 E(ELEC)=25.977 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=1.139 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12223.080 E(kin)=3001.536 temperature=201.151 | | Etotal =-15224.616 grad(E)=22.438 E(BOND)=1299.329 E(ANGL)=899.581 | | E(DIHE)=2268.321 E(IMPR)=177.936 E(VDW )=1298.421 E(ELEC)=-21215.332 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=40.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.193 E(kin)=30.655 temperature=2.054 | | Etotal =120.075 grad(E)=0.335 E(BOND)=34.728 E(ANGL)=22.616 | | E(DIHE)=7.832 E(IMPR)=10.781 E(VDW )=39.815 E(ELEC)=115.385 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=3.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00749 0.02624 0.00998 ang. mom. [amu A/ps] : -12509.81600 27035.78081 147350.32871 kin. ener. [Kcal/mol] : 0.25257 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-12729.002 E(kin)=2595.300 temperature=173.927 | | Etotal =-15324.302 grad(E)=22.261 E(BOND)=1276.582 E(ANGL)=935.310 | | E(DIHE)=2278.317 E(IMPR)=180.136 E(VDW )=1284.385 E(ELEC)=-21325.786 | | E(HARM)=0.000 E(CDIH)=7.100 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 | ------------------------------------------------------------------------------- NBONDS: found 667227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13093.627 E(kin)=2622.957 temperature=175.780 | | Etotal =-15716.584 grad(E)=21.029 E(BOND)=1220.969 E(ANGL)=807.343 | | E(DIHE)=2279.125 E(IMPR)=164.499 E(VDW )=1383.559 E(ELEC)=-21615.275 | | E(HARM)=0.000 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=37.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12932.393 E(kin)=2656.098 temperature=178.001 | | Etotal =-15588.492 grad(E)=21.291 E(BOND)=1235.111 E(ANGL)=832.231 | | E(DIHE)=2274.709 E(IMPR)=167.552 E(VDW )=1324.082 E(ELEC)=-21468.651 | | E(HARM)=0.000 E(CDIH)=6.629 E(NCS )=0.000 E(NOE )=39.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.250 E(kin)=27.480 temperature=1.842 | | Etotal =109.637 grad(E)=0.351 E(BOND)=28.518 E(ANGL)=29.887 | | E(DIHE)=2.690 E(IMPR)=6.882 E(VDW )=44.235 E(ELEC)=123.687 | | E(HARM)=0.000 E(CDIH)=1.575 E(NCS )=0.000 E(NOE )=3.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 667889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13177.146 E(kin)=2638.859 temperature=176.846 | | Etotal =-15816.006 grad(E)=20.529 E(BOND)=1231.230 E(ANGL)=757.849 | | E(DIHE)=2262.664 E(IMPR)=150.615 E(VDW )=1415.068 E(ELEC)=-21678.001 | | E(HARM)=0.000 E(CDIH)=6.335 E(NCS )=0.000 E(NOE )=38.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13132.812 E(kin)=2621.493 temperature=175.682 | | Etotal =-15754.305 grad(E)=20.900 E(BOND)=1217.770 E(ANGL)=791.995 | | E(DIHE)=2266.803 E(IMPR)=159.429 E(VDW )=1379.986 E(ELEC)=-21612.559 | | E(HARM)=0.000 E(CDIH)=5.306 E(NCS )=0.000 E(NOE )=36.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.092 E(kin)=15.732 temperature=1.054 | | Etotal =27.755 grad(E)=0.188 E(BOND)=21.420 E(ANGL)=15.869 | | E(DIHE)=5.439 E(IMPR)=6.410 E(VDW )=16.696 E(ELEC)=39.507 | | E(HARM)=0.000 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=2.108 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13032.603 E(kin)=2638.796 temperature=176.841 | | Etotal =-15671.398 grad(E)=21.096 E(BOND)=1226.441 E(ANGL)=812.113 | | E(DIHE)=2270.756 E(IMPR)=163.490 E(VDW )=1352.034 E(ELEC)=-21540.605 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=38.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.466 E(kin)=28.297 temperature=1.896 | | Etotal =115.190 grad(E)=0.342 E(BOND)=26.669 E(ANGL)=31.261 | | E(DIHE)=5.834 E(IMPR)=7.792 E(VDW )=43.578 E(ELEC)=116.649 | | E(HARM)=0.000 E(CDIH)=1.538 E(NCS )=0.000 E(NOE )=3.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 669038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13198.788 E(kin)=2585.687 temperature=173.282 | | Etotal =-15784.475 grad(E)=20.781 E(BOND)=1263.148 E(ANGL)=768.401 | | E(DIHE)=2262.724 E(IMPR)=162.112 E(VDW )=1350.460 E(ELEC)=-21645.856 | | E(HARM)=0.000 E(CDIH)=7.793 E(NCS )=0.000 E(NOE )=46.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13204.343 E(kin)=2612.966 temperature=175.110 | | Etotal =-15817.309 grad(E)=20.744 E(BOND)=1204.810 E(ANGL)=799.175 | | E(DIHE)=2261.311 E(IMPR)=168.516 E(VDW )=1366.412 E(ELEC)=-21666.218 | | E(HARM)=0.000 E(CDIH)=7.774 E(NCS )=0.000 E(NOE )=40.912 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.529 E(kin)=21.044 temperature=1.410 | | Etotal =22.357 grad(E)=0.139 E(BOND)=25.472 E(ANGL)=15.343 | | E(DIHE)=4.065 E(IMPR)=8.563 E(VDW )=23.650 E(ELEC)=30.118 | | E(HARM)=0.000 E(CDIH)=1.487 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13089.849 E(kin)=2630.186 temperature=176.264 | | Etotal =-15720.035 grad(E)=20.979 E(BOND)=1219.230 E(ANGL)=807.800 | | E(DIHE)=2267.608 E(IMPR)=165.166 E(VDW )=1356.827 E(ELEC)=-21582.476 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=39.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.061 E(kin)=28.804 temperature=1.930 | | Etotal =117.233 grad(E)=0.335 E(BOND)=28.185 E(ANGL)=27.698 | | E(DIHE)=6.930 E(IMPR)=8.398 E(VDW )=38.710 E(ELEC)=113.490 | | E(HARM)=0.000 E(CDIH)=1.743 E(NCS )=0.000 E(NOE )=4.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 669902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13216.320 E(kin)=2577.708 temperature=172.748 | | Etotal =-15794.028 grad(E)=20.625 E(BOND)=1229.121 E(ANGL)=804.355 | | E(DIHE)=2256.564 E(IMPR)=157.352 E(VDW )=1382.843 E(ELEC)=-21676.032 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=43.681 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13204.260 E(kin)=2613.046 temperature=175.116 | | Etotal =-15817.306 grad(E)=20.727 E(BOND)=1205.316 E(ANGL)=792.763 | | E(DIHE)=2267.517 E(IMPR)=164.204 E(VDW )=1365.538 E(ELEC)=-21667.496 | | E(HARM)=0.000 E(CDIH)=6.840 E(NCS )=0.000 E(NOE )=48.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.751 E(kin)=17.089 temperature=1.145 | | Etotal =22.814 grad(E)=0.110 E(BOND)=29.942 E(ANGL)=14.386 | | E(DIHE)=4.232 E(IMPR)=6.115 E(VDW )=16.624 E(ELEC)=36.660 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=5.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13118.452 E(kin)=2625.901 temperature=175.977 | | Etotal =-15744.353 grad(E)=20.916 E(BOND)=1215.752 E(ANGL)=804.041 | | E(DIHE)=2267.585 E(IMPR)=164.925 E(VDW )=1359.004 E(ELEC)=-21603.731 | | E(HARM)=0.000 E(CDIH)=6.637 E(NCS )=0.000 E(NOE )=41.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=126.540 E(kin)=27.393 temperature=1.836 | | Etotal =110.507 grad(E)=0.315 E(BOND)=29.262 E(ANGL)=25.875 | | E(DIHE)=6.364 E(IMPR)=7.901 E(VDW )=34.744 E(ELEC)=106.543 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=5.819 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.01972 -0.00965 0.01152 ang. mom. [amu A/ps] : -68661.44607 -94326.61736 80273.05302 kin. ener. [Kcal/mol] : 0.18393 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-13496.991 E(kin)=2268.283 temperature=152.011 | | Etotal =-15765.274 grad(E)=20.764 E(BOND)=1220.681 E(ANGL)=833.979 | | E(DIHE)=2256.564 E(IMPR)=164.922 E(VDW )=1382.843 E(ELEC)=-21676.032 | | E(HARM)=0.000 E(CDIH)=8.088 E(NCS )=0.000 E(NOE )=43.681 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13944.986 E(kin)=2279.408 temperature=152.757 | | Etotal =-16224.394 grad(E)=19.250 E(BOND)=1161.251 E(ANGL)=713.886 | | E(DIHE)=2254.821 E(IMPR)=136.770 E(VDW )=1353.782 E(ELEC)=-21898.868 | | E(HARM)=0.000 E(CDIH)=6.550 E(NCS )=0.000 E(NOE )=47.415 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13806.998 E(kin)=2292.955 temperature=153.665 | | Etotal =-16099.953 grad(E)=19.543 E(BOND)=1143.114 E(ANGL)=735.694 | | E(DIHE)=2261.188 E(IMPR)=149.466 E(VDW )=1336.952 E(ELEC)=-21778.216 | | E(HARM)=0.000 E(CDIH)=5.843 E(NCS )=0.000 E(NOE )=46.007 | | 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)=140.317 E(kin)=39.380 temperature=2.639 | | Etotal =107.416 grad(E)=0.326 E(BOND)=27.491 E(ANGL)=20.513 | | E(DIHE)=5.906 E(IMPR)=6.047 E(VDW )=20.678 E(ELEC)=64.370 | | E(HARM)=0.000 E(CDIH)=0.999 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14045.425 E(kin)=2271.214 temperature=152.208 | | Etotal =-16316.639 grad(E)=18.871 E(BOND)=1122.193 E(ANGL)=690.323 | | E(DIHE)=2255.982 E(IMPR)=142.380 E(VDW )=1526.562 E(ELEC)=-22098.575 | | E(HARM)=0.000 E(CDIH)=7.495 E(NCS )=0.000 E(NOE )=37.000 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14006.957 E(kin)=2250.093 temperature=150.792 | | Etotal =-16257.050 grad(E)=19.136 E(BOND)=1124.170 E(ANGL)=710.822 | | E(DIHE)=2254.066 E(IMPR)=145.301 E(VDW )=1459.338 E(ELEC)=-21997.831 | | E(HARM)=0.000 E(CDIH)=6.261 E(NCS )=0.000 E(NOE )=40.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.054 E(kin)=11.981 temperature=0.803 | | Etotal =23.303 grad(E)=0.131 E(BOND)=22.649 E(ANGL)=16.527 | | E(DIHE)=2.510 E(IMPR)=4.982 E(VDW )=57.918 E(ELEC)=69.124 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13906.977 E(kin)=2271.524 temperature=152.228 | | Etotal =-16178.502 grad(E)=19.339 E(BOND)=1133.642 E(ANGL)=723.258 | | E(DIHE)=2257.627 E(IMPR)=147.383 E(VDW )=1398.145 E(ELEC)=-21888.024 | | E(HARM)=0.000 E(CDIH)=6.052 E(NCS )=0.000 E(NOE )=43.415 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.879 E(kin)=36.145 temperature=2.422 | | Etotal =110.501 grad(E)=0.321 E(BOND)=26.909 E(ANGL)=22.397 | | E(DIHE)=5.768 E(IMPR)=5.919 E(VDW )=75.071 E(ELEC)=128.524 | | E(HARM)=0.000 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 671966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14073.291 E(kin)=2252.999 temperature=150.987 | | Etotal =-16326.289 grad(E)=18.905 E(BOND)=1107.590 E(ANGL)=697.868 | | E(DIHE)=2263.716 E(IMPR)=150.812 E(VDW )=1400.178 E(ELEC)=-21992.734 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=38.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14075.963 E(kin)=2241.290 temperature=150.202 | | Etotal =-16317.253 grad(E)=19.023 E(BOND)=1121.743 E(ANGL)=701.815 | | E(DIHE)=2255.702 E(IMPR)=145.835 E(VDW )=1449.683 E(ELEC)=-22033.435 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=36.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.574 E(kin)=13.133 temperature=0.880 | | Etotal =13.748 grad(E)=0.130 E(BOND)=19.972 E(ANGL)=12.031 | | E(DIHE)=3.991 E(IMPR)=5.246 E(VDW )=41.088 E(ELEC)=50.420 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=1.843 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13963.306 E(kin)=2261.446 temperature=151.553 | | Etotal =-16224.752 grad(E)=19.234 E(BOND)=1129.676 E(ANGL)=716.110 | | E(DIHE)=2256.985 E(IMPR)=146.867 E(VDW )=1415.324 E(ELEC)=-21936.494 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=40.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.749 E(kin)=33.639 temperature=2.254 | | Etotal =111.721 grad(E)=0.311 E(BOND)=25.439 E(ANGL)=22.019 | | E(DIHE)=5.321 E(IMPR)=5.750 E(VDW )=70.072 E(ELEC)=128.680 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=5.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 673299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14083.769 E(kin)=2223.369 temperature=149.001 | | Etotal =-16307.138 grad(E)=19.293 E(BOND)=1128.948 E(ANGL)=721.339 | | E(DIHE)=2257.927 E(IMPR)=142.717 E(VDW )=1461.803 E(ELEC)=-22070.103 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=44.453 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14074.496 E(kin)=2239.596 temperature=150.089 | | Etotal =-16314.092 grad(E)=19.021 E(BOND)=1121.751 E(ANGL)=709.534 | | E(DIHE)=2263.824 E(IMPR)=143.636 E(VDW )=1457.008 E(ELEC)=-22057.663 | | E(HARM)=0.000 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=41.679 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.126 E(kin)=14.243 temperature=0.954 | | Etotal =15.405 grad(E)=0.192 E(BOND)=23.416 E(ANGL)=14.435 | | E(DIHE)=3.835 E(IMPR)=6.802 E(VDW )=23.095 E(ELEC)=34.121 | | E(HARM)=0.000 E(CDIH)=1.517 E(NCS )=0.000 E(NOE )=1.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13991.103 E(kin)=2255.984 temperature=151.187 | | Etotal =-16247.087 grad(E)=19.181 E(BOND)=1127.694 E(ANGL)=714.466 | | E(DIHE)=2258.695 E(IMPR)=146.059 E(VDW )=1425.745 E(ELEC)=-21966.786 | | E(HARM)=0.000 E(CDIH)=5.877 E(NCS )=0.000 E(NOE )=41.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.081 E(kin)=31.447 temperature=2.107 | | Etotal =104.485 grad(E)=0.300 E(BOND)=25.184 E(ANGL)=20.587 | | E(DIHE)=5.803 E(IMPR)=6.190 E(VDW )=64.356 E(ELEC)=124.349 | | E(HARM)=0.000 E(CDIH)=1.521 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00813 0.00078 -0.00334 ang. mom. [amu A/ps] : 37411.86024 50871.41754-117258.13383 kin. ener. [Kcal/mol] : 0.02326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-14417.687 E(kin)=1858.160 temperature=124.526 | | Etotal =-16275.847 grad(E)=19.484 E(BOND)=1128.948 E(ANGL)=747.874 | | E(DIHE)=2257.927 E(IMPR)=147.472 E(VDW )=1461.803 E(ELEC)=-22070.103 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=44.453 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673939 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673914 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14833.488 E(kin)=1889.388 temperature=126.619 | | Etotal =-16722.876 grad(E)=17.775 E(BOND)=1053.062 E(ANGL)=641.392 | | E(DIHE)=2252.425 E(IMPR)=128.550 E(VDW )=1495.871 E(ELEC)=-22345.813 | | E(HARM)=0.000 E(CDIH)=6.262 E(NCS )=0.000 E(NOE )=45.376 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14671.639 E(kin)=1916.152 temperature=128.413 | | Etotal =-16587.791 grad(E)=18.199 E(BOND)=1067.650 E(ANGL)=660.759 | | E(DIHE)=2258.808 E(IMPR)=134.832 E(VDW )=1459.026 E(ELEC)=-22218.712 | | E(HARM)=0.000 E(CDIH)=5.737 E(NCS )=0.000 E(NOE )=44.107 | | 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)=134.314 E(kin)=27.648 temperature=1.853 | | Etotal =116.936 grad(E)=0.348 E(BOND)=27.866 E(ANGL)=21.304 | | E(DIHE)=3.674 E(IMPR)=8.325 E(VDW )=15.423 E(ELEC)=80.855 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=3.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 674356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14909.162 E(kin)=1884.419 temperature=126.286 | | Etotal =-16793.581 grad(E)=17.438 E(BOND)=1044.979 E(ANGL)=611.106 | | E(DIHE)=2256.239 E(IMPR)=134.732 E(VDW )=1591.917 E(ELEC)=-22467.815 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14870.715 E(kin)=1874.166 temperature=125.599 | | Etotal =-16744.881 grad(E)=17.751 E(BOND)=1056.756 E(ANGL)=630.911 | | E(DIHE)=2254.772 E(IMPR)=129.393 E(VDW )=1575.847 E(ELEC)=-22436.755 | | E(HARM)=0.000 E(CDIH)=5.796 E(NCS )=0.000 E(NOE )=38.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.574 E(kin)=14.240 temperature=0.954 | | Etotal =21.092 grad(E)=0.165 E(BOND)=21.913 E(ANGL)=12.914 | | E(DIHE)=3.082 E(IMPR)=5.462 E(VDW )=35.431 E(ELEC)=46.016 | | E(HARM)=0.000 E(CDIH)=1.529 E(NCS )=0.000 E(NOE )=4.739 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14771.177 E(kin)=1895.159 temperature=127.006 | | Etotal =-16666.336 grad(E)=17.975 E(BOND)=1062.203 E(ANGL)=645.835 | | E(DIHE)=2256.790 E(IMPR)=132.113 E(VDW )=1517.437 E(ELEC)=-22327.734 | | E(HARM)=0.000 E(CDIH)=5.767 E(NCS )=0.000 E(NOE )=41.253 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.964 E(kin)=30.402 temperature=2.037 | | Etotal =115.016 grad(E)=0.353 E(BOND)=25.652 E(ANGL)=23.088 | | E(DIHE)=3.946 E(IMPR)=7.548 E(VDW )=64.486 E(ELEC)=127.331 | | E(HARM)=0.000 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=4.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 675507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675902 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14890.831 E(kin)=1883.962 temperature=126.256 | | Etotal =-16774.794 grad(E)=17.641 E(BOND)=1065.658 E(ANGL)=604.616 | | E(DIHE)=2255.199 E(IMPR)=133.544 E(VDW )=1556.427 E(ELEC)=-22441.156 | | E(HARM)=0.000 E(CDIH)=5.608 E(NCS )=0.000 E(NOE )=45.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14902.197 E(kin)=1863.242 temperature=124.867 | | Etotal =-16765.439 grad(E)=17.681 E(BOND)=1047.745 E(ANGL)=627.122 | | E(DIHE)=2255.488 E(IMPR)=130.304 E(VDW )=1563.890 E(ELEC)=-22436.674 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=41.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.786 E(kin)=14.818 temperature=0.993 | | Etotal =17.751 grad(E)=0.201 E(BOND)=20.249 E(ANGL)=14.585 | | E(DIHE)=2.654 E(IMPR)=4.379 E(VDW )=9.014 E(ELEC)=26.158 | | E(HARM)=0.000 E(CDIH)=1.151 E(NCS )=0.000 E(NOE )=4.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14814.850 E(kin)=1884.520 temperature=126.293 | | Etotal =-16699.370 grad(E)=17.877 E(BOND)=1057.384 E(ANGL)=639.597 | | E(DIHE)=2256.356 E(IMPR)=131.510 E(VDW )=1532.921 E(ELEC)=-22364.047 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=41.230 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.619 E(kin)=30.262 temperature=2.028 | | Etotal =105.388 grad(E)=0.340 E(BOND)=24.936 E(ANGL)=22.452 | | E(DIHE)=3.620 E(IMPR)=6.716 E(VDW )=57.262 E(ELEC)=116.937 | | E(HARM)=0.000 E(CDIH)=1.399 E(NCS )=0.000 E(NOE )=4.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677414 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14863.006 E(kin)=1861.338 temperature=124.739 | | Etotal =-16724.344 grad(E)=17.737 E(BOND)=1071.331 E(ANGL)=633.817 | | E(DIHE)=2255.107 E(IMPR)=129.184 E(VDW )=1500.640 E(ELEC)=-22360.893 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=40.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14885.493 E(kin)=1861.172 temperature=124.728 | | Etotal =-16746.665 grad(E)=17.717 E(BOND)=1048.652 E(ANGL)=632.515 | | E(DIHE)=2257.877 E(IMPR)=127.779 E(VDW )=1556.549 E(ELEC)=-22417.634 | | E(HARM)=0.000 E(CDIH)=5.311 E(NCS )=0.000 E(NOE )=42.286 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.211 E(kin)=12.379 temperature=0.830 | | Etotal =19.333 grad(E)=0.175 E(BOND)=20.638 E(ANGL)=12.743 | | E(DIHE)=4.195 E(IMPR)=5.390 E(VDW )=43.837 E(ELEC)=59.280 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14832.511 E(kin)=1878.683 temperature=125.902 | | Etotal =-16711.194 grad(E)=17.837 E(BOND)=1055.201 E(ANGL)=637.827 | | E(DIHE)=2256.736 E(IMPR)=130.577 E(VDW )=1538.828 E(ELEC)=-22377.444 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=41.494 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.700 E(kin)=28.764 temperature=1.928 | | Etotal =94.037 grad(E)=0.315 E(BOND)=24.231 E(ANGL)=20.690 | | E(DIHE)=3.829 E(IMPR)=6.610 E(VDW )=55.175 E(ELEC)=108.040 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=4.627 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.01006 -0.01293 -0.00639 ang. mom. [amu A/ps] : 15256.96170 31319.99314 31021.14853 kin. ener. [Kcal/mol] : 0.09249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-15236.348 E(kin)=1466.376 temperature=98.271 | | Etotal =-16702.725 grad(E)=17.848 E(BOND)=1071.331 E(ANGL)=655.436 | | E(DIHE)=2255.107 E(IMPR)=129.184 E(VDW )=1500.640 E(ELEC)=-22360.893 | | E(HARM)=0.000 E(CDIH)=6.306 E(NCS )=0.000 E(NOE )=40.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678489 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15629.106 E(kin)=1505.771 temperature=100.911 | | Etotal =-17134.877 grad(E)=16.182 E(BOND)=960.138 E(ANGL)=544.556 | | E(DIHE)=2257.173 E(IMPR)=134.007 E(VDW )=1606.604 E(ELEC)=-22686.932 | | E(HARM)=0.000 E(CDIH)=5.416 E(NCS )=0.000 E(NOE )=44.162 | | 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)=-15470.744 E(kin)=1540.694 temperature=103.251 | | Etotal =-17011.438 grad(E)=16.485 E(BOND)=973.872 E(ANGL)=573.023 | | E(DIHE)=2259.711 E(IMPR)=124.024 E(VDW )=1564.241 E(ELEC)=-22553.288 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=42.287 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.149 E(kin)=25.978 temperature=1.741 | | Etotal =110.231 grad(E)=0.423 E(BOND)=25.461 E(ANGL)=25.810 | | E(DIHE)=2.960 E(IMPR)=5.301 E(VDW )=35.960 E(ELEC)=115.946 | | E(HARM)=0.000 E(CDIH)=1.199 E(NCS )=0.000 E(NOE )=4.627 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679098 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15699.867 E(kin)=1509.226 temperature=101.142 | | Etotal =-17209.093 grad(E)=15.688 E(BOND)=956.662 E(ANGL)=535.634 | | E(DIHE)=2262.426 E(IMPR)=109.970 E(VDW )=1676.192 E(ELEC)=-22792.380 | | E(HARM)=0.000 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=36.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15666.030 E(kin)=1500.399 temperature=100.551 | | Etotal =-17166.429 grad(E)=16.005 E(BOND)=953.378 E(ANGL)=555.101 | | E(DIHE)=2257.699 E(IMPR)=120.507 E(VDW )=1637.777 E(ELEC)=-22733.598 | | E(HARM)=0.000 E(CDIH)=5.255 E(NCS )=0.000 E(NOE )=37.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.328 E(kin)=12.529 temperature=0.840 | | Etotal =26.266 grad(E)=0.175 E(BOND)=21.974 E(ANGL)=9.933 | | E(DIHE)=3.033 E(IMPR)=7.104 E(VDW )=26.332 E(ELEC)=44.015 | | E(HARM)=0.000 E(CDIH)=0.762 E(NCS )=0.000 E(NOE )=3.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15568.387 E(kin)=1520.546 temperature=101.901 | | Etotal =-17088.933 grad(E)=16.245 E(BOND)=963.625 E(ANGL)=564.062 | | E(DIHE)=2258.705 E(IMPR)=122.266 E(VDW )=1601.009 E(ELEC)=-22643.443 | | E(HARM)=0.000 E(CDIH)=4.974 E(NCS )=0.000 E(NOE )=39.869 | | 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 100 steps ----------------------- | E(kin)+E(total)=132.806 E(kin)=28.668 temperature=1.921 | | Etotal =111.471 grad(E)=0.403 E(BOND)=25.895 E(ANGL)=21.511 | | E(DIHE)=3.161 E(IMPR)=6.510 E(VDW )=48.427 E(ELEC)=125.771 | | E(HARM)=0.000 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=4.649 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15719.921 E(kin)=1489.927 temperature=99.849 | | Etotal =-17209.849 grad(E)=15.793 E(BOND)=978.482 E(ANGL)=548.678 | | E(DIHE)=2266.634 E(IMPR)=113.382 E(VDW )=1591.609 E(ELEC)=-22751.121 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=38.765 | | 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)=-15714.793 E(kin)=1494.326 temperature=100.144 | | Etotal =-17209.119 grad(E)=15.886 E(BOND)=955.088 E(ANGL)=548.693 | | E(DIHE)=2261.605 E(IMPR)=114.007 E(VDW )=1622.446 E(ELEC)=-22755.608 | | E(HARM)=0.000 E(CDIH)=4.231 E(NCS )=0.000 E(NOE )=40.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.754 E(kin)=8.826 temperature=0.591 | | Etotal =9.316 grad(E)=0.097 E(BOND)=22.019 E(ANGL)=9.284 | | E(DIHE)=1.772 E(IMPR)=3.711 E(VDW )=30.654 E(ELEC)=34.563 | | E(HARM)=0.000 E(CDIH)=0.881 E(NCS )=0.000 E(NOE )=1.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15617.189 E(kin)=1511.806 temperature=101.315 | | Etotal =-17128.995 grad(E)=16.125 E(BOND)=960.779 E(ANGL)=558.939 | | E(DIHE)=2259.672 E(IMPR)=119.513 E(VDW )=1608.155 E(ELEC)=-22680.831 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=40.052 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.595 E(kin)=26.956 temperature=1.807 | | Etotal =107.344 grad(E)=0.374 E(BOND)=24.997 E(ANGL)=19.741 | | E(DIHE)=3.095 E(IMPR)=6.928 E(VDW )=44.484 E(ELEC)=117.216 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=3.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 681024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681942 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15718.606 E(kin)=1509.233 temperature=101.143 | | Etotal =-17227.839 grad(E)=15.665 E(BOND)=960.548 E(ANGL)=551.177 | | E(DIHE)=2265.543 E(IMPR)=111.961 E(VDW )=1510.835 E(ELEC)=-22667.938 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15726.517 E(kin)=1492.453 temperature=100.018 | | Etotal =-17218.970 grad(E)=15.859 E(BOND)=947.675 E(ANGL)=547.302 | | E(DIHE)=2266.859 E(IMPR)=111.781 E(VDW )=1549.050 E(ELEC)=-22685.652 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=38.795 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.994 E(kin)=8.410 temperature=0.564 | | Etotal =10.191 grad(E)=0.093 E(BOND)=15.192 E(ANGL)=9.923 | | E(DIHE)=3.303 E(IMPR)=4.439 E(VDW )=24.259 E(ELEC)=31.569 | | E(HARM)=0.000 E(CDIH)=1.269 E(NCS )=0.000 E(NOE )=1.829 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15644.521 E(kin)=1506.968 temperature=100.991 | | Etotal =-17151.489 grad(E)=16.059 E(BOND)=957.503 E(ANGL)=556.030 | | E(DIHE)=2261.469 E(IMPR)=117.580 E(VDW )=1593.379 E(ELEC)=-22682.036 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=39.738 | | 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 200 steps ----------------------- | E(kin)+E(total)=121.062 E(kin)=25.157 temperature=1.686 | | Etotal =100.925 grad(E)=0.347 E(BOND)=23.633 E(ANGL)=18.501 | | E(DIHE)=4.427 E(IMPR)=7.220 E(VDW )=47.814 E(ELEC)=102.753 | | E(HARM)=0.000 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=3.544 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00125 -0.00251 0.01522 ang. mom. [amu A/ps] : -25524.35625 8343.24423 -29091.62648 kin. ener. [Kcal/mol] : 0.07166 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-16102.623 E(kin)=1125.216 temperature=75.407 | | Etotal =-17227.839 grad(E)=15.665 E(BOND)=960.548 E(ANGL)=551.177 | | E(DIHE)=2265.543 E(IMPR)=111.961 E(VDW )=1510.835 E(ELEC)=-22667.938 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16470.526 E(kin)=1146.316 temperature=76.821 | | Etotal =-17616.842 grad(E)=13.753 E(BOND)=884.675 E(ANGL)=467.670 | | E(DIHE)=2258.357 E(IMPR)=95.356 E(VDW )=1616.217 E(ELEC)=-22982.245 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=39.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16328.132 E(kin)=1164.162 temperature=78.017 | | Etotal =-17492.294 grad(E)=14.230 E(BOND)=877.302 E(ANGL)=488.486 | | E(DIHE)=2262.152 E(IMPR)=101.643 E(VDW )=1554.838 E(ELEC)=-22818.919 | | E(HARM)=0.000 E(CDIH)=4.817 E(NCS )=0.000 E(NOE )=37.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=112.103 E(kin)=22.732 temperature=1.523 | | Etotal =95.953 grad(E)=0.408 E(BOND)=18.781 E(ANGL)=20.128 | | E(DIHE)=2.016 E(IMPR)=3.941 E(VDW )=34.509 E(ELEC)=101.263 | | E(HARM)=0.000 E(CDIH)=1.228 E(NCS )=0.000 E(NOE )=3.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16530.149 E(kin)=1117.895 temperature=74.917 | | Etotal =-17648.044 grad(E)=13.445 E(BOND)=862.612 E(ANGL)=457.955 | | E(DIHE)=2257.929 E(IMPR)=102.611 E(VDW )=1739.179 E(ELEC)=-23110.567 | | E(HARM)=0.000 E(CDIH)=2.533 E(NCS )=0.000 E(NOE )=39.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16514.061 E(kin)=1125.431 temperature=75.422 | | Etotal =-17639.492 grad(E)=13.695 E(BOND)=867.752 E(ANGL)=463.889 | | E(DIHE)=2257.205 E(IMPR)=97.510 E(VDW )=1694.307 E(ELEC)=-23063.798 | | E(HARM)=0.000 E(CDIH)=3.879 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.652 E(kin)=12.193 temperature=0.817 | | Etotal =15.860 grad(E)=0.215 E(BOND)=15.912 E(ANGL)=10.302 | | E(DIHE)=1.655 E(IMPR)=3.275 E(VDW )=46.473 E(ELEC)=54.829 | | E(HARM)=0.000 E(CDIH)=1.046 E(NCS )=0.000 E(NOE )=1.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16421.096 E(kin)=1144.797 temperature=76.720 | | Etotal =-17565.893 grad(E)=13.962 E(BOND)=872.527 E(ANGL)=476.187 | | E(DIHE)=2259.679 E(IMPR)=99.577 E(VDW )=1624.573 E(ELEC)=-22941.359 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=38.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.738 E(kin)=26.603 temperature=1.783 | | Etotal =100.728 grad(E)=0.422 E(BOND)=18.049 E(ANGL)=20.172 | | E(DIHE)=3.086 E(IMPR)=4.171 E(VDW )=80.859 E(ELEC)=147.043 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=3.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 683696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16527.802 E(kin)=1127.065 temperature=75.531 | | Etotal =-17654.867 grad(E)=13.487 E(BOND)=861.067 E(ANGL)=458.906 | | E(DIHE)=2253.304 E(IMPR)=109.743 E(VDW )=1684.272 E(ELEC)=-23070.521 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=44.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16534.813 E(kin)=1119.155 temperature=75.001 | | Etotal =-17653.969 grad(E)=13.634 E(BOND)=864.707 E(ANGL)=474.371 | | E(DIHE)=2256.169 E(IMPR)=100.815 E(VDW )=1714.195 E(ELEC)=-23107.234 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=37.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.617 E(kin)=10.076 temperature=0.675 | | Etotal =10.595 grad(E)=0.153 E(BOND)=14.555 E(ANGL)=9.103 | | E(DIHE)=1.589 E(IMPR)=4.352 E(VDW )=13.216 E(ELEC)=22.015 | | E(HARM)=0.000 E(CDIH)=1.075 E(NCS )=0.000 E(NOE )=2.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16459.002 E(kin)=1136.249 temperature=76.147 | | Etotal =-17595.251 grad(E)=13.853 E(BOND)=869.920 E(ANGL)=475.582 | | E(DIHE)=2258.509 E(IMPR)=99.989 E(VDW )=1654.447 E(ELEC)=-22996.650 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.683 E(kin)=25.530 temperature=1.711 | | Etotal =92.333 grad(E)=0.388 E(BOND)=17.360 E(ANGL)=17.309 | | E(DIHE)=3.151 E(IMPR)=4.272 E(VDW )=78.753 E(ELEC)=143.841 | | E(HARM)=0.000 E(CDIH)=1.260 E(NCS )=0.000 E(NOE )=2.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16522.658 E(kin)=1108.774 temperature=74.306 | | Etotal =-17631.432 grad(E)=13.993 E(BOND)=883.455 E(ANGL)=486.625 | | E(DIHE)=2259.869 E(IMPR)=105.247 E(VDW )=1608.034 E(ELEC)=-23016.164 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16525.397 E(kin)=1118.677 temperature=74.969 | | Etotal =-17644.073 grad(E)=13.659 E(BOND)=861.989 E(ANGL)=468.966 | | E(DIHE)=2261.909 E(IMPR)=101.587 E(VDW )=1647.941 E(ELEC)=-23033.026 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=41.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.155 E(kin)=8.404 temperature=0.563 | | Etotal =8.870 grad(E)=0.182 E(BOND)=12.844 E(ANGL)=8.864 | | E(DIHE)=4.181 E(IMPR)=6.011 E(VDW )=25.645 E(ELEC)=27.687 | | E(HARM)=0.000 E(CDIH)=1.380 E(NCS )=0.000 E(NOE )=2.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16475.601 E(kin)=1131.856 temperature=75.852 | | Etotal =-17607.457 grad(E)=13.804 E(BOND)=867.937 E(ANGL)=473.928 | | E(DIHE)=2259.359 E(IMPR)=100.389 E(VDW )=1652.821 E(ELEC)=-23005.744 | | E(HARM)=0.000 E(CDIH)=4.659 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.570 E(kin)=23.757 temperature=1.592 | | Etotal =82.829 grad(E)=0.358 E(BOND)=16.705 E(ANGL)=15.892 | | E(DIHE)=3.740 E(IMPR)=4.817 E(VDW )=69.454 E(ELEC)=126.323 | | E(HARM)=0.000 E(CDIH)=1.291 E(NCS )=0.000 E(NOE )=3.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : -0.00632 -0.00307 -0.01240 ang. mom. [amu A/ps] : -79076.76170 -19933.79719 -23103.58816 kin. ener. [Kcal/mol] : 0.06077 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-16882.500 E(kin)=748.932 temperature=50.190 | | Etotal =-17631.432 grad(E)=13.993 E(BOND)=883.455 E(ANGL)=486.625 | | E(DIHE)=2259.869 E(IMPR)=105.247 E(VDW )=1608.034 E(ELEC)=-23016.164 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=36.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 685314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17297.500 E(kin)=766.849 temperature=51.391 | | Etotal =-18064.349 grad(E)=11.229 E(BOND)=789.674 E(ANGL)=391.085 | | E(DIHE)=2250.626 E(IMPR)=84.520 E(VDW )=1665.180 E(ELEC)=-23290.701 | | E(HARM)=0.000 E(CDIH)=3.342 E(NCS )=0.000 E(NOE )=41.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17141.774 E(kin)=796.685 temperature=53.391 | | Etotal =-17938.459 grad(E)=11.864 E(BOND)=793.287 E(ANGL)=407.545 | | E(DIHE)=2259.244 E(IMPR)=86.980 E(VDW )=1620.922 E(ELEC)=-23149.883 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=39.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.413 E(kin)=27.450 temperature=1.840 | | Etotal =102.528 grad(E)=0.580 E(BOND)=20.134 E(ANGL)=21.036 | | E(DIHE)=3.236 E(IMPR)=4.360 E(VDW )=24.275 E(ELEC)=89.489 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.568 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17334.433 E(kin)=748.491 temperature=50.161 | | Etotal =-18082.924 grad(E)=10.968 E(BOND)=792.976 E(ANGL)=379.708 | | E(DIHE)=2250.676 E(IMPR)=87.060 E(VDW )=1758.396 E(ELEC)=-23395.232 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=40.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17324.910 E(kin)=749.903 temperature=50.255 | | Etotal =-18074.813 grad(E)=11.223 E(BOND)=779.853 E(ANGL)=394.130 | | E(DIHE)=2251.036 E(IMPR)=83.475 E(VDW )=1724.348 E(ELEC)=-23349.994 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=38.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.961 E(kin)=9.840 temperature=0.659 | | Etotal =11.587 grad(E)=0.222 E(BOND)=15.124 E(ANGL)=9.285 | | E(DIHE)=2.515 E(IMPR)=3.165 E(VDW )=27.355 E(ELEC)=37.237 | | E(HARM)=0.000 E(CDIH)=0.408 E(NCS )=0.000 E(NOE )=1.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17233.342 E(kin)=773.294 temperature=51.823 | | Etotal =-18006.636 grad(E)=11.544 E(BOND)=786.570 E(ANGL)=400.837 | | E(DIHE)=2255.140 E(IMPR)=85.228 E(VDW )=1672.635 E(ELEC)=-23249.938 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=38.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.687 E(kin)=31.182 temperature=2.090 | | Etotal =99.856 grad(E)=0.544 E(BOND)=19.031 E(ANGL)=17.589 | | E(DIHE)=5.024 E(IMPR)=4.194 E(VDW )=57.819 E(ELEC)=121.279 | | E(HARM)=0.000 E(CDIH)=0.789 E(NCS )=0.000 E(NOE )=2.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687711 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17326.850 E(kin)=749.826 temperature=50.250 | | Etotal =-18076.676 grad(E)=11.129 E(BOND)=788.788 E(ANGL)=389.826 | | E(DIHE)=2249.405 E(IMPR)=79.383 E(VDW )=1728.449 E(ELEC)=-23354.194 | | E(HARM)=0.000 E(CDIH)=3.849 E(NCS )=0.000 E(NOE )=37.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17329.866 E(kin)=745.371 temperature=49.952 | | Etotal =-18075.237 grad(E)=11.211 E(BOND)=781.662 E(ANGL)=388.988 | | E(DIHE)=2249.657 E(IMPR)=82.648 E(VDW )=1745.885 E(ELEC)=-23366.372 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=38.334 | | 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 50 steps ----------------------- | E(kin)+E(total)=2.789 E(kin)=6.014 temperature=0.403 | | Etotal =6.535 grad(E)=0.131 E(BOND)=15.346 E(ANGL)=7.824 | | E(DIHE)=1.726 E(IMPR)=3.024 E(VDW )=15.877 E(ELEC)=23.343 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=1.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17265.517 E(kin)=763.986 temperature=51.199 | | Etotal =-18029.503 grad(E)=11.433 E(BOND)=784.934 E(ANGL)=396.888 | | E(DIHE)=2253.312 E(IMPR)=84.368 E(VDW )=1697.052 E(ELEC)=-23288.750 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=38.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.017 E(kin)=28.871 temperature=1.935 | | Etotal =87.792 grad(E)=0.477 E(BOND)=18.036 E(ANGL)=16.058 | | E(DIHE)=4.950 E(IMPR)=4.031 E(VDW )=59.204 E(ELEC)=114.017 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 689509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17313.180 E(kin)=747.153 temperature=50.071 | | Etotal =-18060.333 grad(E)=11.393 E(BOND)=800.041 E(ANGL)=401.159 | | E(DIHE)=2252.757 E(IMPR)=80.755 E(VDW )=1680.709 E(ELEC)=-23313.416 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=32.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17323.456 E(kin)=744.579 temperature=49.899 | | Etotal =-18068.035 grad(E)=11.236 E(BOND)=779.227 E(ANGL)=388.957 | | E(DIHE)=2251.858 E(IMPR)=81.850 E(VDW )=1696.758 E(ELEC)=-23307.960 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=37.330 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.306 E(kin)=6.076 temperature=0.407 | | Etotal =7.817 grad(E)=0.134 E(BOND)=15.069 E(ANGL)=6.913 | | E(DIHE)=2.335 E(IMPR)=2.111 E(VDW )=13.296 E(ELEC)=23.133 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=2.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17280.002 E(kin)=759.134 temperature=50.874 | | Etotal =-18039.136 grad(E)=11.383 E(BOND)=783.507 E(ANGL)=394.905 | | E(DIHE)=2252.949 E(IMPR)=83.738 E(VDW )=1696.978 E(ELEC)=-23293.552 | | E(HARM)=0.000 E(CDIH)=4.029 E(NCS )=0.000 E(NOE )=38.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.063 E(kin)=26.552 temperature=1.779 | | Etotal =77.938 grad(E)=0.427 E(BOND)=17.517 E(ANGL)=14.735 | | E(DIHE)=4.487 E(IMPR)=3.807 E(VDW )=51.701 E(ELEC)=99.764 | | E(HARM)=0.000 E(CDIH)=0.862 E(NCS )=0.000 E(NOE )=2.326 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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 5006 SELRPN: 779 atoms have been selected out of 5006 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 5006 SELRPN: 779 atoms have been selected out of 5006 SELRPN: 779 atoms have been selected out of 5006 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 SELRPN: 5006 atoms have been selected out of 5006 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 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 SELRPN: 11 atoms have been selected out of 5006 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 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 SELRPN: 9 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 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 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 SELRPN: 6 atoms have been selected out of 5006 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 96 atoms have been selected out of 5006 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 SELRPN: 101 atoms have been selected out of 5006 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5006 atoms have been selected out of 5006 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= 15018 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 velocity [A/ps] : 0.00160 -0.00460 0.00189 ang. mom. [amu A/ps] : 19803.77746 150.00302 -2754.55710 kin. ener. [Kcal/mol] : 0.00817 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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)=-17690.614 E(kin)=369.718 temperature=24.777 | | Etotal =-18060.333 grad(E)=11.393 E(BOND)=800.041 E(ANGL)=401.159 | | E(DIHE)=2252.757 E(IMPR)=80.755 E(VDW )=1680.709 E(ELEC)=-23313.416 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=32.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18084.147 E(kin)=386.789 temperature=25.921 | | Etotal =-18470.935 grad(E)=7.936 E(BOND)=701.165 E(ANGL)=314.946 | | E(DIHE)=2246.417 E(IMPR)=66.628 E(VDW )=1761.884 E(ELEC)=-23602.712 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=36.239 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17945.443 E(kin)=421.132 temperature=28.223 | | Etotal =-18366.575 grad(E)=8.605 E(BOND)=701.100 E(ANGL)=325.254 | | E(DIHE)=2250.036 E(IMPR)=71.561 E(VDW )=1693.598 E(ELEC)=-23448.707 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=36.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.214 E(kin)=30.060 temperature=2.014 | | Etotal =98.593 grad(E)=0.793 E(BOND)=22.725 E(ANGL)=19.461 | | E(DIHE)=2.033 E(IMPR)=3.523 E(VDW )=29.667 E(ELEC)=95.328 | | E(HARM)=0.000 E(CDIH)=0.693 E(NCS )=0.000 E(NOE )=2.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18126.928 E(kin)=381.471 temperature=25.565 | | Etotal =-18508.399 grad(E)=7.381 E(BOND)=710.987 E(ANGL)=299.653 | | E(DIHE)=2247.825 E(IMPR)=67.624 E(VDW )=1865.616 E(ELEC)=-23739.290 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=35.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18110.990 E(kin)=377.999 temperature=25.332 | | Etotal =-18488.989 grad(E)=7.812 E(BOND)=692.977 E(ANGL)=311.307 | | E(DIHE)=2247.317 E(IMPR)=67.503 E(VDW )=1824.355 E(ELEC)=-23673.674 | | E(HARM)=0.000 E(CDIH)=3.646 E(NCS )=0.000 E(NOE )=37.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.745 E(kin)=9.415 temperature=0.631 | | Etotal =13.704 grad(E)=0.358 E(BOND)=18.157 E(ANGL)=8.394 | | E(DIHE)=1.024 E(IMPR)=1.819 E(VDW )=33.454 E(ELEC)=48.042 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=1.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18028.216 E(kin)=399.565 temperature=26.777 | | Etotal =-18427.782 grad(E)=8.209 E(BOND)=697.039 E(ANGL)=318.280 | | E(DIHE)=2248.676 E(IMPR)=69.532 E(VDW )=1758.976 E(ELEC)=-23561.191 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=37.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.444 E(kin)=31.004 temperature=2.078 | | Etotal =93.277 grad(E)=0.732 E(BOND)=20.965 E(ANGL)=16.530 | | E(DIHE)=2.107 E(IMPR)=3.461 E(VDW )=72.622 E(ELEC)=135.463 | | E(HARM)=0.000 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18130.838 E(kin)=380.066 temperature=25.471 | | Etotal =-18510.904 grad(E)=7.519 E(BOND)=690.995 E(ANGL)=304.138 | | E(DIHE)=2248.175 E(IMPR)=70.275 E(VDW )=1802.442 E(ELEC)=-23669.636 | | E(HARM)=0.000 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=39.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18131.822 E(kin)=373.671 temperature=25.042 | | Etotal =-18505.493 grad(E)=7.720 E(BOND)=689.679 E(ANGL)=309.642 | | E(DIHE)=2247.378 E(IMPR)=69.492 E(VDW )=1836.250 E(ELEC)=-23698.007 | | E(HARM)=0.000 E(CDIH)=3.721 E(NCS )=0.000 E(NOE )=36.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.649 E(kin)=7.264 temperature=0.487 | | Etotal =7.747 grad(E)=0.285 E(BOND)=15.931 E(ANGL)=6.516 | | E(DIHE)=2.025 E(IMPR)=1.784 E(VDW )=22.071 E(ELEC)=24.460 | | E(HARM)=0.000 E(CDIH)=0.371 E(NCS )=0.000 E(NOE )=1.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18062.752 E(kin)=390.934 temperature=26.199 | | Etotal =-18453.685 grad(E)=8.046 E(BOND)=694.585 E(ANGL)=315.401 | | E(DIHE)=2248.243 E(IMPR)=69.519 E(VDW )=1784.734 E(ELEC)=-23606.796 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=36.847 | | 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 150 steps ----------------------- | E(kin)+E(total)=109.082 E(kin)=28.415 temperature=1.904 | | Etotal =84.631 grad(E)=0.661 E(BOND)=19.740 E(ANGL)=14.591 | | E(DIHE)=2.168 E(IMPR)=3.007 E(VDW )=70.748 E(ELEC)=128.812 | | E(HARM)=0.000 E(CDIH)=0.587 E(NCS )=0.000 E(NOE )=1.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18095.772 E(kin)=359.291 temperature=24.078 | | Etotal =-18455.063 grad(E)=8.197 E(BOND)=705.759 E(ANGL)=319.196 | | E(DIHE)=2249.702 E(IMPR)=70.784 E(VDW )=1768.373 E(ELEC)=-23609.874 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=36.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18115.518 E(kin)=368.579 temperature=24.701 | | Etotal =-18484.097 grad(E)=7.804 E(BOND)=687.396 E(ANGL)=306.827 | | E(DIHE)=2250.146 E(IMPR)=68.608 E(VDW )=1777.614 E(ELEC)=-23616.382 | | E(HARM)=0.000 E(CDIH)=3.927 E(NCS )=0.000 E(NOE )=37.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.720 E(kin)=4.861 temperature=0.326 | | Etotal =12.658 grad(E)=0.186 E(BOND)=15.869 E(ANGL)=5.116 | | E(DIHE)=1.814 E(IMPR)=2.293 E(VDW )=13.853 E(ELEC)=24.072 | | E(HARM)=0.000 E(CDIH)=0.582 E(NCS )=0.000 E(NOE )=1.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-18075.943 E(kin)=385.345 temperature=25.824 | | Etotal =-18461.288 grad(E)=7.985 E(BOND)=692.788 E(ANGL)=313.257 | | E(DIHE)=2248.719 E(IMPR)=69.291 E(VDW )=1782.954 E(ELEC)=-23609.193 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=37.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.340 E(kin)=26.555 temperature=1.780 | | Etotal =74.734 grad(E)=0.590 E(BOND)=19.102 E(ANGL)=13.416 | | E(DIHE)=2.242 E(IMPR)=2.873 E(VDW )=61.737 E(ELEC)=112.279 | | E(HARM)=0.000 E(CDIH)=0.589 E(NCS )=0.000 E(NOE )=1.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.88197 -11.14700 -19.76910 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= 15018 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18455.063 grad(E)=8.197 E(BOND)=705.759 E(ANGL)=319.196 | | E(DIHE)=2249.702 E(IMPR)=70.784 E(VDW )=1768.373 E(ELEC)=-23609.874 | | E(HARM)=0.000 E(CDIH)=4.581 E(NCS )=0.000 E(NOE )=36.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-18463.121 grad(E)=7.919 E(BOND)=701.794 E(ANGL)=315.456 | | E(DIHE)=2249.727 E(IMPR)=70.284 E(VDW )=1768.309 E(ELEC)=-23609.644 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=36.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-18523.107 grad(E)=5.587 E(BOND)=670.998 E(ANGL)=288.336 | | E(DIHE)=2249.979 E(IMPR)=66.734 E(VDW )=1767.831 E(ELEC)=-23607.569 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=36.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-18575.723 grad(E)=4.078 E(BOND)=634.477 E(ANGL)=269.889 | | E(DIHE)=2250.720 E(IMPR)=64.937 E(VDW )=1767.414 E(ELEC)=-23603.088 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=35.980 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18598.465 grad(E)=5.820 E(BOND)=614.083 E(ANGL)=263.154 | | E(DIHE)=2250.428 E(IMPR)=71.993 E(VDW )=1765.089 E(ELEC)=-23602.808 | | E(HARM)=0.000 E(CDIH)=3.868 E(NCS )=0.000 E(NOE )=35.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-18599.831 grad(E)=4.638 E(BOND)=616.834 E(ANGL)=264.132 | | E(DIHE)=2250.473 E(IMPR)=66.430 E(VDW )=1765.510 E(ELEC)=-23602.862 | | E(HARM)=0.000 E(CDIH)=3.879 E(NCS )=0.000 E(NOE )=35.774 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-18628.794 grad(E)=2.345 E(BOND)=606.738 E(ANGL)=257.792 | | E(DIHE)=2250.320 E(IMPR)=58.608 E(VDW )=1762.536 E(ELEC)=-23604.197 | | E(HARM)=0.000 E(CDIH)=3.854 E(NCS )=0.000 E(NOE )=35.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-18630.009 grad(E)=2.691 E(BOND)=606.767 E(ANGL)=257.330 | | E(DIHE)=2250.299 E(IMPR)=58.913 E(VDW )=1761.851 E(ELEC)=-23604.532 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=35.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18640.067 grad(E)=2.754 E(BOND)=604.366 E(ANGL)=254.726 | | E(DIHE)=2250.381 E(IMPR)=58.334 E(VDW )=1759.924 E(ELEC)=-23606.906 | | E(HARM)=0.000 E(CDIH)=3.746 E(NCS )=0.000 E(NOE )=35.363 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-18640.068 grad(E)=2.727 E(BOND)=604.376 E(ANGL)=254.742 | | E(DIHE)=2250.380 E(IMPR)=58.262 E(VDW )=1759.943 E(ELEC)=-23606.882 | | E(HARM)=0.000 E(CDIH)=3.747 E(NCS )=0.000 E(NOE )=35.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18653.659 grad(E)=2.040 E(BOND)=601.775 E(ANGL)=251.600 | | E(DIHE)=2250.324 E(IMPR)=56.776 E(VDW )=1757.455 E(ELEC)=-23610.532 | | E(HARM)=0.000 E(CDIH)=3.683 E(NCS )=0.000 E(NOE )=35.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18655.567 grad(E)=2.776 E(BOND)=602.045 E(ANGL)=250.883 | | E(DIHE)=2250.323 E(IMPR)=58.610 E(VDW )=1756.190 E(ELEC)=-23612.498 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=35.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-18669.214 grad(E)=3.045 E(BOND)=602.052 E(ANGL)=247.261 | | E(DIHE)=2250.476 E(IMPR)=59.029 E(VDW )=1751.776 E(ELEC)=-23618.873 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=35.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18669.411 grad(E)=2.704 E(BOND)=601.681 E(ANGL)=247.413 | | E(DIHE)=2250.442 E(IMPR)=57.995 E(VDW )=1752.214 E(ELEC)=-23618.197 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=35.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18679.112 grad(E)=3.233 E(BOND)=602.220 E(ANGL)=245.157 | | E(DIHE)=2250.482 E(IMPR)=59.678 E(VDW )=1748.181 E(ELEC)=-23624.235 | | E(HARM)=0.000 E(CDIH)=4.004 E(NCS )=0.000 E(NOE )=35.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-18679.823 grad(E)=2.501 E(BOND)=601.553 E(ANGL)=245.301 | | E(DIHE)=2250.462 E(IMPR)=57.572 E(VDW )=1748.965 E(ELEC)=-23622.991 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=35.365 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18692.815 grad(E)=1.752 E(BOND)=601.176 E(ANGL)=243.647 | | E(DIHE)=2250.190 E(IMPR)=54.793 E(VDW )=1746.355 E(ELEC)=-23628.359 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=35.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18696.255 grad(E)=2.444 E(BOND)=603.207 E(ANGL)=243.763 | | E(DIHE)=2250.045 E(IMPR)=55.683 E(VDW )=1744.420 E(ELEC)=-23632.856 | | E(HARM)=0.000 E(CDIH)=3.892 E(NCS )=0.000 E(NOE )=35.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18714.097 grad(E)=2.050 E(BOND)=603.408 E(ANGL)=244.179 | | E(DIHE)=2250.836 E(IMPR)=53.790 E(VDW )=1740.860 E(ELEC)=-23646.420 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=35.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-18714.439 grad(E)=2.344 E(BOND)=604.351 E(ANGL)=244.912 | | E(DIHE)=2250.991 E(IMPR)=54.227 E(VDW )=1740.409 E(ELEC)=-23648.567 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=35.852 | | 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= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-18721.835 grad(E)=4.129 E(BOND)=608.636 E(ANGL)=243.839 | | E(DIHE)=2251.409 E(IMPR)=60.062 E(VDW )=1737.560 E(ELEC)=-23663.168 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=36.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18725.169 grad(E)=2.517 E(BOND)=605.464 E(ANGL)=243.488 | | E(DIHE)=2251.244 E(IMPR)=54.599 E(VDW )=1738.392 E(ELEC)=-23657.954 | | E(HARM)=0.000 E(CDIH)=3.485 E(NCS )=0.000 E(NOE )=36.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18730.422 grad(E)=2.825 E(BOND)=609.347 E(ANGL)=242.379 | | E(DIHE)=2250.903 E(IMPR)=55.809 E(VDW )=1736.941 E(ELEC)=-23665.950 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=36.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= -0.0001 ----------------------- | Etotal =-18732.273 grad(E)=1.666 E(BOND)=607.183 E(ANGL)=242.248 | | E(DIHE)=2251.001 E(IMPR)=53.247 E(VDW )=1737.348 E(ELEC)=-23663.252 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=36.289 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0001 ----------------------- | Etotal =-18737.013 grad(E)=1.234 E(BOND)=606.277 E(ANGL)=240.954 | | E(DIHE)=2250.988 E(IMPR)=52.496 E(VDW )=1737.018 E(ELEC)=-23664.717 | | E(HARM)=0.000 E(CDIH)=3.669 E(NCS )=0.000 E(NOE )=36.303 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-18738.815 grad(E)=1.833 E(BOND)=606.179 E(ANGL)=240.044 | | E(DIHE)=2250.991 E(IMPR)=53.559 E(VDW )=1736.736 E(ELEC)=-23666.332 | | E(HARM)=0.000 E(CDIH)=3.686 E(NCS )=0.000 E(NOE )=36.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-18745.979 grad(E)=1.959 E(BOND)=604.647 E(ANGL)=238.815 | | E(DIHE)=2250.870 E(IMPR)=53.561 E(VDW )=1736.595 E(ELEC)=-23670.362 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=36.278 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-18746.045 grad(E)=2.156 E(BOND)=604.633 E(ANGL)=238.792 | | E(DIHE)=2250.860 E(IMPR)=53.967 E(VDW )=1736.601 E(ELEC)=-23670.784 | | E(HARM)=0.000 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=36.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18753.947 grad(E)=1.827 E(BOND)=602.858 E(ANGL)=238.786 | | E(DIHE)=2250.381 E(IMPR)=53.704 E(VDW )=1737.108 E(ELEC)=-23676.506 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=36.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18754.016 grad(E)=2.003 E(BOND)=602.842 E(ANGL)=238.893 | | E(DIHE)=2250.334 E(IMPR)=54.112 E(VDW )=1737.186 E(ELEC)=-23677.092 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=36.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18759.657 grad(E)=2.175 E(BOND)=601.565 E(ANGL)=239.586 | | E(DIHE)=2249.953 E(IMPR)=55.009 E(VDW )=1737.972 E(ELEC)=-23683.417 | | E(HARM)=0.000 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18759.835 grad(E)=1.829 E(BOND)=601.509 E(ANGL)=239.357 | | E(DIHE)=2250.006 E(IMPR)=54.267 E(VDW )=1737.827 E(ELEC)=-23682.476 | | E(HARM)=0.000 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=36.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18763.856 grad(E)=1.688 E(BOND)=600.743 E(ANGL)=239.514 | | E(DIHE)=2249.887 E(IMPR)=54.130 E(VDW )=1738.609 E(ELEC)=-23686.346 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=36.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-18763.984 grad(E)=1.409 E(BOND)=600.709 E(ANGL)=239.402 | | E(DIHE)=2249.902 E(IMPR)=53.678 E(VDW )=1738.477 E(ELEC)=-23685.768 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=36.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-18767.728 grad(E)=1.017 E(BOND)=599.723 E(ANGL)=238.536 | | E(DIHE)=2249.736 E(IMPR)=53.064 E(VDW )=1739.060 E(ELEC)=-23687.386 | | E(HARM)=0.000 E(CDIH)=3.332 E(NCS )=0.000 E(NOE )=36.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0002 ----------------------- | Etotal =-18769.190 grad(E)=1.462 E(BOND)=599.351 E(ANGL)=238.079 | | E(DIHE)=2249.569 E(IMPR)=53.744 E(VDW )=1739.795 E(ELEC)=-23689.203 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=36.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-18775.531 grad(E)=1.429 E(BOND)=599.316 E(ANGL)=236.201 | | E(DIHE)=2249.385 E(IMPR)=53.628 E(VDW )=1741.801 E(ELEC)=-23695.304 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=36.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-18775.847 grad(E)=1.780 E(BOND)=599.717 E(ANGL)=235.986 | | E(DIHE)=2249.345 E(IMPR)=54.243 E(VDW )=1742.418 E(ELEC)=-23696.998 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=36.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-18776.865 grad(E)=3.177 E(BOND)=602.887 E(ANGL)=235.633 | | E(DIHE)=2248.985 E(IMPR)=58.390 E(VDW )=1745.602 E(ELEC)=-23707.897 | | E(HARM)=0.000 E(CDIH)=3.439 E(NCS )=0.000 E(NOE )=36.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-18779.451 grad(E)=1.516 E(BOND)=601.050 E(ANGL)=235.500 | | E(DIHE)=2249.136 E(IMPR)=54.216 E(VDW )=1744.072 E(ELEC)=-23702.907 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=36.083 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-18783.498 grad(E)=1.022 E(BOND)=602.001 E(ANGL)=235.237 | | E(DIHE)=2248.966 E(IMPR)=53.631 E(VDW )=1745.332 E(ELEC)=-23708.175 | | E(HARM)=0.000 E(CDIH)=3.371 E(NCS )=0.000 E(NOE )=36.140 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-18785.249 grad(E)=1.304 E(BOND)=604.299 E(ANGL)=235.644 | | E(DIHE)=2248.781 E(IMPR)=54.039 E(VDW )=1746.992 E(ELEC)=-23714.578 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=36.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-18790.048 grad(E)=1.369 E(BOND)=604.357 E(ANGL)=235.075 | | E(DIHE)=2248.606 E(IMPR)=53.650 E(VDW )=1748.986 E(ELEC)=-23720.175 | | E(HARM)=0.000 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=36.255 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18790.117 grad(E)=1.543 E(BOND)=604.544 E(ANGL)=235.110 | | E(DIHE)=2248.590 E(IMPR)=53.849 E(VDW )=1749.276 E(ELEC)=-23720.927 | | E(HARM)=0.000 E(CDIH)=3.180 E(NCS )=0.000 E(NOE )=36.262 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-18792.383 grad(E)=2.356 E(BOND)=604.898 E(ANGL)=234.467 | | E(DIHE)=2248.385 E(IMPR)=54.763 E(VDW )=1752.003 E(ELEC)=-23726.328 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=36.230 | | 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= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-18793.289 grad(E)=1.439 E(BOND)=604.469 E(ANGL)=234.518 | | E(DIHE)=2248.451 E(IMPR)=53.286 E(VDW )=1751.012 E(ELEC)=-23724.453 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=36.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18796.554 grad(E)=1.134 E(BOND)=604.320 E(ANGL)=233.692 | | E(DIHE)=2248.173 E(IMPR)=53.190 E(VDW )=1752.717 E(ELEC)=-23728.173 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=36.219 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18796.678 grad(E)=1.357 E(BOND)=604.441 E(ANGL)=233.595 | | E(DIHE)=2248.113 E(IMPR)=53.530 E(VDW )=1753.139 E(ELEC)=-23729.051 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=36.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18799.407 grad(E)=1.421 E(BOND)=604.646 E(ANGL)=233.446 | | E(DIHE)=2247.974 E(IMPR)=53.852 E(VDW )=1755.056 E(ELEC)=-23734.031 | | E(HARM)=0.000 E(CDIH)=3.445 E(NCS )=0.000 E(NOE )=36.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-18799.437 grad(E)=1.279 E(BOND)=604.569 E(ANGL)=233.424 | | E(DIHE)=2247.986 E(IMPR)=53.635 E(VDW )=1754.867 E(ELEC)=-23733.558 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=36.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18802.545 grad(E)=0.933 E(BOND)=604.391 E(ANGL)=233.802 | | E(DIHE)=2248.020 E(IMPR)=53.215 E(VDW )=1756.058 E(ELEC)=-23737.664 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=36.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-18802.819 grad(E)=1.198 E(BOND)=604.561 E(ANGL)=234.112 | | E(DIHE)=2248.045 E(IMPR)=53.558 E(VDW )=1756.563 E(ELEC)=-23739.297 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=36.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-18806.364 grad(E)=1.018 E(BOND)=603.234 E(ANGL)=233.962 | | E(DIHE)=2247.600 E(IMPR)=53.677 E(VDW )=1757.950 E(ELEC)=-23742.327 | | E(HARM)=0.000 E(CDIH)=3.231 E(NCS )=0.000 E(NOE )=36.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-18806.491 grad(E)=1.220 E(BOND)=603.135 E(ANGL)=234.063 | | E(DIHE)=2247.505 E(IMPR)=54.009 E(VDW )=1758.291 E(ELEC)=-23743.017 | | E(HARM)=0.000 E(CDIH)=3.199 E(NCS )=0.000 E(NOE )=36.325 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18806.593 grad(E)=2.525 E(BOND)=601.653 E(ANGL)=233.676 | | E(DIHE)=2247.230 E(IMPR)=56.686 E(VDW )=1760.282 E(ELEC)=-23745.753 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=36.463 | | 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= 56 ------ stepsize= -0.0002 ----------------------- | Etotal =-18808.352 grad(E)=1.133 E(BOND)=602.118 E(ANGL)=233.679 | | E(DIHE)=2247.358 E(IMPR)=54.063 E(VDW )=1759.267 E(ELEC)=-23744.406 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=36.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-18810.569 grad(E)=0.716 E(BOND)=601.312 E(ANGL)=233.265 | | E(DIHE)=2247.321 E(IMPR)=53.579 E(VDW )=1760.145 E(ELEC)=-23745.916 | | E(HARM)=0.000 E(CDIH)=3.250 E(NCS )=0.000 E(NOE )=36.474 | | 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= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-18810.958 grad(E)=0.920 E(BOND)=601.135 E(ANGL)=233.218 | | E(DIHE)=2247.303 E(IMPR)=53.692 E(VDW )=1760.725 E(ELEC)=-23746.864 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=36.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-18813.300 grad(E)=0.729 E(BOND)=601.251 E(ANGL)=233.488 | | E(DIHE)=2247.411 E(IMPR)=53.262 E(VDW )=1761.648 E(ELEC)=-23750.307 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=36.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-18813.653 grad(E)=1.015 E(BOND)=601.652 E(ANGL)=233.868 | | E(DIHE)=2247.480 E(IMPR)=53.376 E(VDW )=1762.200 E(ELEC)=-23752.257 | | E(HARM)=0.000 E(CDIH)=3.347 E(NCS )=0.000 E(NOE )=36.681 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-18815.342 grad(E)=1.692 E(BOND)=602.782 E(ANGL)=233.967 | | E(DIHE)=2247.337 E(IMPR)=54.083 E(VDW )=1763.861 E(ELEC)=-23757.452 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=36.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-18815.616 grad(E)=1.201 E(BOND)=602.348 E(ANGL)=233.849 | | E(DIHE)=2247.372 E(IMPR)=53.400 E(VDW )=1763.392 E(ELEC)=-23756.040 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=36.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-18817.710 grad(E)=1.014 E(BOND)=602.955 E(ANGL)=233.390 | | E(DIHE)=2247.133 E(IMPR)=53.298 E(VDW )=1764.679 E(ELEC)=-23759.287 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=36.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18817.719 grad(E)=1.083 E(BOND)=603.030 E(ANGL)=233.378 | | E(DIHE)=2247.116 E(IMPR)=53.372 E(VDW )=1764.775 E(ELEC)=-23759.519 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=36.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18819.539 grad(E)=0.934 E(BOND)=603.079 E(ANGL)=232.805 | | E(DIHE)=2247.078 E(IMPR)=53.181 E(VDW )=1766.025 E(ELEC)=-23761.894 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=36.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18819.544 grad(E)=0.987 E(BOND)=603.101 E(ANGL)=232.787 | | E(DIHE)=2247.076 E(IMPR)=53.232 E(VDW )=1766.100 E(ELEC)=-23762.033 | | E(HARM)=0.000 E(CDIH)=3.376 E(NCS )=0.000 E(NOE )=36.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18821.173 grad(E)=0.842 E(BOND)=603.328 E(ANGL)=232.537 | | E(DIHE)=2247.111 E(IMPR)=53.197 E(VDW )=1767.238 E(ELEC)=-23764.792 | | E(HARM)=0.000 E(CDIH)=3.335 E(NCS )=0.000 E(NOE )=36.874 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18821.184 grad(E)=0.914 E(BOND)=603.381 E(ANGL)=232.534 | | E(DIHE)=2247.115 E(IMPR)=53.272 E(VDW )=1767.344 E(ELEC)=-23765.042 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=36.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-18822.966 grad(E)=0.690 E(BOND)=604.130 E(ANGL)=232.498 | | E(DIHE)=2246.978 E(IMPR)=53.321 E(VDW )=1768.517 E(ELEC)=-23768.546 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=36.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-18823.097 grad(E)=0.876 E(BOND)=604.529 E(ANGL)=232.572 | | E(DIHE)=2246.934 E(IMPR)=53.593 E(VDW )=1768.947 E(ELEC)=-23769.786 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=36.905 | | 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= 71 ------ stepsize= 0.0003 ----------------------- | Etotal =-18824.942 grad(E)=0.979 E(BOND)=605.370 E(ANGL)=232.222 | | E(DIHE)=2246.904 E(IMPR)=53.993 E(VDW )=1770.447 E(ELEC)=-23773.961 | | E(HARM)=0.000 E(CDIH)=3.226 E(NCS )=0.000 E(NOE )=36.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-18824.947 grad(E)=1.032 E(BOND)=605.445 E(ANGL)=232.221 | | E(DIHE)=2246.903 E(IMPR)=54.062 E(VDW )=1770.534 E(ELEC)=-23774.193 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=36.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-18825.942 grad(E)=1.326 E(BOND)=605.607 E(ANGL)=231.988 | | E(DIHE)=2246.870 E(IMPR)=54.412 E(VDW )=1772.209 E(ELEC)=-23777.213 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=36.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-18826.212 grad(E)=0.846 E(BOND)=605.463 E(ANGL)=231.995 | | E(DIHE)=2246.878 E(IMPR)=53.895 E(VDW )=1771.667 E(ELEC)=-23776.260 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=36.823 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18827.545 grad(E)=0.591 E(BOND)=604.605 E(ANGL)=231.698 | | E(DIHE)=2246.804 E(IMPR)=53.597 E(VDW )=1772.443 E(ELEC)=-23776.905 | | E(HARM)=0.000 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=36.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0002 ----------------------- | Etotal =-18828.207 grad(E)=0.782 E(BOND)=603.840 E(ANGL)=231.583 | | E(DIHE)=2246.712 E(IMPR)=53.571 E(VDW )=1773.540 E(ELEC)=-23777.779 | | E(HARM)=0.000 E(CDIH)=3.495 E(NCS )=0.000 E(NOE )=36.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0004 ----------------------- | Etotal =-18829.992 grad(E)=0.794 E(BOND)=603.817 E(ANGL)=231.710 | | E(DIHE)=2246.875 E(IMPR)=53.493 E(VDW )=1775.146 E(ELEC)=-23781.075 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=36.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-18829.996 grad(E)=0.830 E(BOND)=603.842 E(ANGL)=231.733 | | E(DIHE)=2246.883 E(IMPR)=53.520 E(VDW )=1775.223 E(ELEC)=-23781.227 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=36.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18830.720 grad(E)=1.402 E(BOND)=604.927 E(ANGL)=232.435 | | E(DIHE)=2247.204 E(IMPR)=54.069 E(VDW )=1776.998 E(ELEC)=-23786.192 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=36.617 | | 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= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-18831.118 grad(E)=0.823 E(BOND)=604.398 E(ANGL)=232.082 | | E(DIHE)=2247.081 E(IMPR)=53.433 E(VDW )=1776.322 E(ELEC)=-23784.341 | | E(HARM)=0.000 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=36.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18832.381 grad(E)=0.672 E(BOND)=604.567 E(ANGL)=232.400 | | E(DIHE)=2247.094 E(IMPR)=53.289 E(VDW )=1777.652 E(ELEC)=-23787.254 | | E(HARM)=0.000 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=36.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-18832.405 grad(E)=0.768 E(BOND)=604.642 E(ANGL)=232.482 | | E(DIHE)=2247.098 E(IMPR)=53.354 E(VDW )=1777.868 E(ELEC)=-23787.717 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=36.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-18833.581 grad(E)=0.847 E(BOND)=604.061 E(ANGL)=232.445 | | E(DIHE)=2247.121 E(IMPR)=53.329 E(VDW )=1779.477 E(ELEC)=-23789.821 | | E(HARM)=0.000 E(CDIH)=3.354 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18833.585 grad(E)=0.896 E(BOND)=604.041 E(ANGL)=232.452 | | E(DIHE)=2247.123 E(IMPR)=53.367 E(VDW )=1779.574 E(ELEC)=-23789.945 | | E(HARM)=0.000 E(CDIH)=3.355 E(NCS )=0.000 E(NOE )=36.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18834.828 grad(E)=0.767 E(BOND)=603.660 E(ANGL)=232.280 | | E(DIHE)=2247.098 E(IMPR)=53.326 E(VDW )=1781.380 E(ELEC)=-23792.256 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=36.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18834.831 grad(E)=0.808 E(BOND)=603.653 E(ANGL)=232.280 | | E(DIHE)=2247.097 E(IMPR)=53.363 E(VDW )=1781.485 E(ELEC)=-23792.387 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=36.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18836.159 grad(E)=0.590 E(BOND)=604.084 E(ANGL)=232.105 | | E(DIHE)=2246.910 E(IMPR)=53.359 E(VDW )=1783.049 E(ELEC)=-23795.282 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=36.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18836.297 grad(E)=0.771 E(BOND)=604.406 E(ANGL)=232.110 | | E(DIHE)=2246.834 E(IMPR)=53.566 E(VDW )=1783.756 E(ELEC)=-23796.561 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=36.277 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-18836.885 grad(E)=1.419 E(BOND)=605.649 E(ANGL)=232.336 | | E(DIHE)=2246.509 E(IMPR)=54.324 E(VDW )=1785.920 E(ELEC)=-23801.219 | | E(HARM)=0.000 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=36.179 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-18837.155 grad(E)=0.865 E(BOND)=605.127 E(ANGL)=232.201 | | E(DIHE)=2246.624 E(IMPR)=53.716 E(VDW )=1785.133 E(ELEC)=-23799.547 | | E(HARM)=0.000 E(CDIH)=3.377 E(NCS )=0.000 E(NOE )=36.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18838.258 grad(E)=0.531 E(BOND)=605.834 E(ANGL)=232.415 | | E(DIHE)=2246.380 E(IMPR)=53.577 E(VDW )=1786.539 E(ELEC)=-23802.623 | | E(HARM)=0.000 E(CDIH)=3.442 E(NCS )=0.000 E(NOE )=36.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-18838.356 grad(E)=0.653 E(BOND)=606.214 E(ANGL)=232.561 | | E(DIHE)=2246.285 E(IMPR)=53.684 E(VDW )=1787.111 E(ELEC)=-23803.850 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=36.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-18839.382 grad(E)=0.474 E(BOND)=605.858 E(ANGL)=232.296 | | E(DIHE)=2246.226 E(IMPR)=53.666 E(VDW )=1788.312 E(ELEC)=-23805.250 | | E(HARM)=0.000 E(CDIH)=3.336 E(NCS )=0.000 E(NOE )=36.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-18839.709 grad(E)=0.683 E(BOND)=605.753 E(ANGL)=232.200 | | E(DIHE)=2246.175 E(IMPR)=53.854 E(VDW )=1789.487 E(ELEC)=-23806.591 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=36.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0004 ----------------------- | Etotal =-18840.677 grad(E)=1.077 E(BOND)=605.568 E(ANGL)=231.844 | | E(DIHE)=2246.024 E(IMPR)=54.070 E(VDW )=1791.882 E(ELEC)=-23809.541 | | E(HARM)=0.000 E(CDIH)=3.272 E(NCS )=0.000 E(NOE )=36.202 | | 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= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-18840.761 grad(E)=0.826 E(BOND)=605.548 E(ANGL)=231.882 | | E(DIHE)=2246.056 E(IMPR)=53.839 E(VDW )=1791.346 E(ELEC)=-23808.892 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=36.198 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18841.973 grad(E)=0.608 E(BOND)=605.809 E(ANGL)=231.997 | | E(DIHE)=2245.925 E(IMPR)=53.326 E(VDW )=1793.260 E(ELEC)=-23811.892 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=36.209 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18842.000 grad(E)=0.699 E(BOND)=605.902 E(ANGL)=232.051 | | E(DIHE)=2245.904 E(IMPR)=53.328 E(VDW )=1793.602 E(ELEC)=-23812.419 | | E(HARM)=0.000 E(CDIH)=3.420 E(NCS )=0.000 E(NOE )=36.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18843.084 grad(E)=0.625 E(BOND)=606.051 E(ANGL)=232.456 | | E(DIHE)=2245.817 E(IMPR)=53.278 E(VDW )=1795.344 E(ELEC)=-23815.632 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=36.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-18843.138 grad(E)=0.774 E(BOND)=606.156 E(ANGL)=232.615 | | E(DIHE)=2245.794 E(IMPR)=53.385 E(VDW )=1795.832 E(ELEC)=-23816.519 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=36.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-18843.617 grad(E)=1.177 E(BOND)=606.476 E(ANGL)=232.873 | | E(DIHE)=2245.650 E(IMPR)=53.982 E(VDW )=1798.092 E(ELEC)=-23820.236 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=36.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-18843.858 grad(E)=0.692 E(BOND)=606.281 E(ANGL)=232.735 | | E(DIHE)=2245.701 E(IMPR)=53.480 E(VDW )=1797.256 E(ELEC)=-23818.875 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=36.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18844.633 grad(E)=0.484 E(BOND)=606.063 E(ANGL)=232.344 | | E(DIHE)=2245.592 E(IMPR)=53.527 E(VDW )=1798.391 E(ELEC)=-23820.102 | | E(HARM)=0.000 E(CDIH)=3.276 E(NCS )=0.000 E(NOE )=36.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-18844.730 grad(E)=0.639 E(BOND)=606.023 E(ANGL)=232.192 | | E(DIHE)=2245.539 E(IMPR)=53.717 E(VDW )=1798.964 E(ELEC)=-23820.714 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=36.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18845.598 grad(E)=0.603 E(BOND)=605.778 E(ANGL)=231.604 | | E(DIHE)=2245.480 E(IMPR)=53.665 E(VDW )=1800.421 E(ELEC)=-23822.181 | | E(HARM)=0.000 E(CDIH)=3.340 E(NCS )=0.000 E(NOE )=36.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-18845.625 grad(E)=0.717 E(BOND)=605.764 E(ANGL)=231.506 | | E(DIHE)=2245.468 E(IMPR)=53.738 E(VDW )=1800.732 E(ELEC)=-23822.490 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=36.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18846.287 grad(E)=0.910 E(BOND)=605.928 E(ANGL)=231.449 | | E(DIHE)=2245.509 E(IMPR)=53.797 E(VDW )=1802.580 E(ELEC)=-23825.271 | | E(HARM)=0.000 E(CDIH)=3.401 E(NCS )=0.000 E(NOE )=36.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-18846.335 grad(E)=0.708 E(BOND)=605.864 E(ANGL)=231.441 | | E(DIHE)=2245.500 E(IMPR)=53.655 E(VDW )=1802.196 E(ELEC)=-23824.699 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=36.316 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18847.272 grad(E)=0.463 E(BOND)=606.291 E(ANGL)=231.931 | | E(DIHE)=2245.460 E(IMPR)=53.400 E(VDW )=1803.660 E(ELEC)=-23827.707 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=36.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18847.405 grad(E)=0.600 E(BOND)=606.642 E(ANGL)=232.281 | | E(DIHE)=2245.441 E(IMPR)=53.412 E(VDW )=1804.467 E(ELEC)=-23829.341 | | E(HARM)=0.000 E(CDIH)=3.333 E(NCS )=0.000 E(NOE )=36.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-18848.294 grad(E)=0.620 E(BOND)=607.008 E(ANGL)=232.557 | | E(DIHE)=2245.492 E(IMPR)=53.349 E(VDW )=1806.075 E(ELEC)=-23832.471 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=36.389 | | 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= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-18848.316 grad(E)=0.726 E(BOND)=607.112 E(ANGL)=232.632 | | E(DIHE)=2245.502 E(IMPR)=53.412 E(VDW )=1806.375 E(ELEC)=-23833.047 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=36.394 | | 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= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18849.129 grad(E)=0.674 E(BOND)=607.277 E(ANGL)=232.643 | | E(DIHE)=2245.686 E(IMPR)=53.140 E(VDW )=1808.301 E(ELEC)=-23835.899 | | E(HARM)=0.000 E(CDIH)=3.314 E(NCS )=0.000 E(NOE )=36.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-18849.139 grad(E)=0.605 E(BOND)=607.242 E(ANGL)=232.629 | | E(DIHE)=2245.667 E(IMPR)=53.113 E(VDW )=1808.111 E(ELEC)=-23835.622 | | E(HARM)=0.000 E(CDIH)=3.312 E(NCS )=0.000 E(NOE )=36.408 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18849.985 grad(E)=0.433 E(BOND)=606.868 E(ANGL)=232.243 | | E(DIHE)=2245.719 E(IMPR)=52.985 E(VDW )=1809.399 E(ELEC)=-23836.889 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=36.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-18850.243 grad(E)=0.617 E(BOND)=606.721 E(ANGL)=232.010 | | E(DIHE)=2245.773 E(IMPR)=53.035 E(VDW )=1810.618 E(ELEC)=-23838.068 | | E(HARM)=0.000 E(CDIH)=3.279 E(NCS )=0.000 E(NOE )=36.389 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693364 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 117 ------ stepsize= 0.0004 ----------------------- | Etotal =-18850.677 grad(E)=1.264 E(BOND)=607.222 E(ANGL)=231.861 | | E(DIHE)=2245.941 E(IMPR)=53.682 E(VDW )=1813.119 E(ELEC)=-23842.110 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=36.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-18850.930 grad(E)=0.752 E(BOND)=606.961 E(ANGL)=231.870 | | E(DIHE)=2245.875 E(IMPR)=53.155 E(VDW )=1812.167 E(ELEC)=-23840.586 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=36.390 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18851.749 grad(E)=0.503 E(BOND)=607.480 E(ANGL)=231.914 | | E(DIHE)=2245.935 E(IMPR)=53.134 E(VDW )=1813.650 E(ELEC)=-23843.493 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=36.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-18851.780 grad(E)=0.596 E(BOND)=607.643 E(ANGL)=231.953 | | E(DIHE)=2245.950 E(IMPR)=53.214 E(VDW )=1814.003 E(ELEC)=-23844.177 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=36.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-18852.548 grad(E)=0.461 E(BOND)=607.580 E(ANGL)=231.848 | | E(DIHE)=2245.922 E(IMPR)=53.107 E(VDW )=1815.110 E(ELEC)=-23845.805 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=36.394 | | 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= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-18852.728 grad(E)=0.675 E(BOND)=607.643 E(ANGL)=231.840 | | E(DIHE)=2245.908 E(IMPR)=53.225 E(VDW )=1815.975 E(ELEC)=-23847.058 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=36.389 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-18853.174 grad(E)=1.109 E(BOND)=607.139 E(ANGL)=231.521 | | E(DIHE)=2245.885 E(IMPR)=53.554 E(VDW )=1817.912 E(ELEC)=-23848.953 | | E(HARM)=0.000 E(CDIH)=3.402 E(NCS )=0.000 E(NOE )=36.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-18853.347 grad(E)=0.688 E(BOND)=607.258 E(ANGL)=231.593 | | E(DIHE)=2245.892 E(IMPR)=53.217 E(VDW )=1817.235 E(ELEC)=-23848.300 | | E(HARM)=0.000 E(CDIH)=3.383 E(NCS )=0.000 E(NOE )=36.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18854.049 grad(E)=0.482 E(BOND)=606.709 E(ANGL)=231.277 | | E(DIHE)=2245.927 E(IMPR)=53.171 E(VDW )=1818.474 E(ELEC)=-23849.284 | | E(HARM)=0.000 E(CDIH)=3.338 E(NCS )=0.000 E(NOE )=36.340 | | 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= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18854.061 grad(E)=0.546 E(BOND)=606.647 E(ANGL)=231.244 | | E(DIHE)=2245.933 E(IMPR)=53.216 E(VDW )=1818.665 E(ELEC)=-23849.433 | | E(HARM)=0.000 E(CDIH)=3.331 E(NCS )=0.000 E(NOE )=36.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18854.698 grad(E)=0.412 E(BOND)=606.570 E(ANGL)=231.134 | | E(DIHE)=2245.953 E(IMPR)=53.279 E(VDW )=1819.540 E(ELEC)=-23850.774 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=36.313 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-18854.840 grad(E)=0.591 E(BOND)=606.611 E(ANGL)=231.115 | | E(DIHE)=2245.971 E(IMPR)=53.479 E(VDW )=1820.201 E(ELEC)=-23851.773 | | E(HARM)=0.000 E(CDIH)=3.259 E(NCS )=0.000 E(NOE )=36.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-18855.416 grad(E)=0.775 E(BOND)=607.066 E(ANGL)=231.309 | | E(DIHE)=2245.895 E(IMPR)=53.652 E(VDW )=1821.781 E(ELEC)=-23854.675 | | E(HARM)=0.000 E(CDIH)=3.297 E(NCS )=0.000 E(NOE )=36.260 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-18855.458 grad(E)=0.602 E(BOND)=606.942 E(ANGL)=231.247 | | E(DIHE)=2245.910 E(IMPR)=53.512 E(VDW )=1821.451 E(ELEC)=-23854.075 | | E(HARM)=0.000 E(CDIH)=3.288 E(NCS )=0.000 E(NOE )=36.267 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-18856.244 grad(E)=0.420 E(BOND)=607.338 E(ANGL)=231.356 | | E(DIHE)=2245.869 E(IMPR)=53.220 E(VDW )=1822.686 E(ELEC)=-23856.301 | | E(HARM)=0.000 E(CDIH)=3.349 E(NCS )=0.000 E(NOE )=36.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18856.307 grad(E)=0.530 E(BOND)=607.558 E(ANGL)=231.445 | | E(DIHE)=2245.855 E(IMPR)=53.210 E(VDW )=1823.155 E(ELEC)=-23857.133 | | E(HARM)=0.000 E(CDIH)=3.374 E(NCS )=0.000 E(NOE )=36.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-18857.106 grad(E)=0.435 E(BOND)=607.561 E(ANGL)=230.992 | | E(DIHE)=2245.904 E(IMPR)=53.122 E(VDW )=1824.498 E(ELEC)=-23858.669 | | E(HARM)=0.000 E(CDIH)=3.298 E(NCS )=0.000 E(NOE )=36.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-18857.142 grad(E)=0.530 E(BOND)=607.619 E(ANGL)=230.911 | | E(DIHE)=2245.918 E(IMPR)=53.167 E(VDW )=1824.854 E(ELEC)=-23859.069 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=36.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0004 ----------------------- | Etotal =-18857.675 grad(E)=0.887 E(BOND)=607.943 E(ANGL)=230.788 | | E(DIHE)=2245.885 E(IMPR)=53.407 E(VDW )=1826.559 E(ELEC)=-23861.670 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=36.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-18857.756 grad(E)=0.636 E(BOND)=607.808 E(ANGL)=230.789 | | E(DIHE)=2245.892 E(IMPR)=53.210 E(VDW )=1826.102 E(ELEC)=-23860.981 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=36.140 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-18858.328 grad(E)=0.607 E(BOND)=608.230 E(ANGL)=231.102 | | E(DIHE)=2245.839 E(IMPR)=53.174 E(VDW )=1827.379 E(ELEC)=-23863.484 | | E(HARM)=0.000 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=36.108 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-18858.330 grad(E)=0.567 E(BOND)=608.195 E(ANGL)=231.077 | | E(DIHE)=2245.842 E(IMPR)=53.152 E(VDW )=1827.297 E(ELEC)=-23863.325 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=36.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-18858.940 grad(E)=0.393 E(BOND)=608.403 E(ANGL)=231.445 | | E(DIHE)=2245.876 E(IMPR)=53.034 E(VDW )=1828.283 E(ELEC)=-23865.371 | | E(HARM)=0.000 E(CDIH)=3.300 E(NCS )=0.000 E(NOE )=36.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-18859.014 grad(E)=0.515 E(BOND)=608.565 E(ANGL)=231.662 | | E(DIHE)=2245.895 E(IMPR)=53.094 E(VDW )=1828.771 E(ELEC)=-23866.371 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=36.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-18859.651 grad(E)=0.478 E(BOND)=608.533 E(ANGL)=231.618 | | E(DIHE)=2245.860 E(IMPR)=53.181 E(VDW )=1830.089 E(ELEC)=-23868.208 | | E(HARM)=0.000 E(CDIH)=3.200 E(NCS )=0.000 E(NOE )=36.077 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-18859.663 grad(E)=0.547 E(BOND)=608.553 E(ANGL)=231.626 | | E(DIHE)=2245.856 E(IMPR)=53.237 E(VDW )=1830.297 E(ELEC)=-23868.494 | | E(HARM)=0.000 E(CDIH)=3.187 E(NCS )=0.000 E(NOE )=36.077 | | 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= 143 ------ stepsize= 0.0003 ----------------------- | Etotal =-18860.154 grad(E)=0.709 E(BOND)=608.272 E(ANGL)=231.128 | | E(DIHE)=2245.797 E(IMPR)=53.361 E(VDW )=1831.864 E(ELEC)=-23869.874 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=36.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= -0.0001 ----------------------- | Etotal =-18860.185 grad(E)=0.560 E(BOND)=608.304 E(ANGL)=231.209 | | E(DIHE)=2245.808 E(IMPR)=53.255 E(VDW )=1831.555 E(ELEC)=-23869.605 | | E(HARM)=0.000 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=36.097 | | 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= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18860.821 grad(E)=0.425 E(BOND)=608.145 E(ANGL)=230.861 | | E(DIHE)=2245.887 E(IMPR)=52.952 E(VDW )=1832.771 E(ELEC)=-23870.855 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=36.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-18860.853 grad(E)=0.521 E(BOND)=608.144 E(ANGL)=230.791 | | E(DIHE)=2245.910 E(IMPR)=52.933 E(VDW )=1833.115 E(ELEC)=-23871.203 | | E(HARM)=0.000 E(CDIH)=3.308 E(NCS )=0.000 E(NOE )=36.149 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-18861.247 grad(E)=0.814 E(BOND)=608.301 E(ANGL)=230.972 | | E(DIHE)=2245.942 E(IMPR)=52.950 E(VDW )=1834.476 E(ELEC)=-23873.374 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=36.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-18861.292 grad(E)=0.604 E(BOND)=608.238 E(ANGL)=230.911 | | E(DIHE)=2245.934 E(IMPR)=52.851 E(VDW )=1834.144 E(ELEC)=-23872.848 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=36.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-18861.827 grad(E)=0.380 E(BOND)=608.491 E(ANGL)=231.245 | | E(DIHE)=2245.884 E(IMPR)=52.665 E(VDW )=1835.139 E(ELEC)=-23874.719 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=36.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18861.854 grad(E)=0.456 E(BOND)=608.598 E(ANGL)=231.362 | | E(DIHE)=2245.871 E(IMPR)=52.671 E(VDW )=1835.422 E(ELEC)=-23875.245 | | E(HARM)=0.000 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=36.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18862.306 grad(E)=0.392 E(BOND)=608.587 E(ANGL)=231.311 | | E(DIHE)=2245.858 E(IMPR)=52.667 E(VDW )=1836.017 E(ELEC)=-23876.223 | | E(HARM)=0.000 E(CDIH)=3.257 E(NCS )=0.000 E(NOE )=36.220 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0001 ----------------------- | Etotal =-18862.394 grad(E)=0.582 E(BOND)=608.644 E(ANGL)=231.317 | | E(DIHE)=2245.852 E(IMPR)=52.765 E(VDW )=1836.426 E(ELEC)=-23876.886 | | E(HARM)=0.000 E(CDIH)=3.262 E(NCS )=0.000 E(NOE )=36.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-18862.718 grad(E)=0.715 E(BOND)=608.701 E(ANGL)=231.211 | | E(DIHE)=2245.846 E(IMPR)=52.882 E(VDW )=1837.325 E(ELEC)=-23878.226 | | E(HARM)=0.000 E(CDIH)=3.295 E(NCS )=0.000 E(NOE )=36.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18862.780 grad(E)=0.485 E(BOND)=608.658 E(ANGL)=231.224 | | E(DIHE)=2245.847 E(IMPR)=52.744 E(VDW )=1837.066 E(ELEC)=-23877.844 | | E(HARM)=0.000 E(CDIH)=3.284 E(NCS )=0.000 E(NOE )=36.241 | | E(COUP)=0.000 E(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 =-18863.200 grad(E)=0.337 E(BOND)=608.510 E(ANGL)=231.182 | | E(DIHE)=2245.847 E(IMPR)=52.661 E(VDW )=1837.483 E(ELEC)=-23878.400 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=36.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0002 ----------------------- | Etotal =-18863.378 grad(E)=0.458 E(BOND)=608.438 E(ANGL)=231.204 | | E(DIHE)=2245.850 E(IMPR)=52.690 E(VDW )=1837.991 E(ELEC)=-23879.065 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=36.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-18863.848 grad(E)=0.560 E(BOND)=608.779 E(ANGL)=231.659 | | E(DIHE)=2245.845 E(IMPR)=52.643 E(VDW )=1838.691 E(ELEC)=-23880.951 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18863.855 grad(E)=0.500 E(BOND)=608.731 E(ANGL)=231.604 | | E(DIHE)=2245.845 E(IMPR)=52.616 E(VDW )=1838.617 E(ELEC)=-23880.756 | | E(HARM)=0.000 E(CDIH)=3.238 E(NCS )=0.000 E(NOE )=36.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-18864.316 grad(E)=0.513 E(BOND)=609.215 E(ANGL)=231.978 | | E(DIHE)=2245.877 E(IMPR)=52.559 E(VDW )=1839.079 E(ELEC)=-23882.492 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=36.245 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-18864.316 grad(E)=0.497 E(BOND)=609.197 E(ANGL)=231.964 | | E(DIHE)=2245.876 E(IMPR)=52.552 E(VDW )=1839.064 E(ELEC)=-23882.438 | | E(HARM)=0.000 E(CDIH)=3.222 E(NCS )=0.000 E(NOE )=36.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-18864.851 grad(E)=0.369 E(BOND)=609.382 E(ANGL)=231.887 | | E(DIHE)=2245.879 E(IMPR)=52.565 E(VDW )=1839.429 E(ELEC)=-23883.451 | | E(HARM)=0.000 E(CDIH)=3.213 E(NCS )=0.000 E(NOE )=36.246 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18864.867 grad(E)=0.433 E(BOND)=609.448 E(ANGL)=231.889 | | E(DIHE)=2245.881 E(IMPR)=52.613 E(VDW )=1839.506 E(ELEC)=-23883.662 | | E(HARM)=0.000 E(CDIH)=3.211 E(NCS )=0.000 E(NOE )=36.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-18865.366 grad(E)=0.407 E(BOND)=608.982 E(ANGL)=231.441 | | E(DIHE)=2245.845 E(IMPR)=52.773 E(VDW )=1839.858 E(ELEC)=-23883.711 | | E(HARM)=0.000 E(CDIH)=3.178 E(NCS )=0.000 E(NOE )=36.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18865.385 grad(E)=0.492 E(BOND)=608.906 E(ANGL)=231.355 | | E(DIHE)=2245.838 E(IMPR)=52.849 E(VDW )=1839.943 E(ELEC)=-23883.721 | | E(HARM)=0.000 E(CDIH)=3.173 E(NCS )=0.000 E(NOE )=36.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-18865.590 grad(E)=0.836 E(BOND)=608.727 E(ANGL)=231.151 | | E(DIHE)=2245.850 E(IMPR)=53.184 E(VDW )=1840.291 E(ELEC)=-23884.278 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=36.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= -0.0001 ----------------------- | Etotal =-18865.708 grad(E)=0.488 E(BOND)=608.766 E(ANGL)=231.210 | | E(DIHE)=2245.844 E(IMPR)=52.915 E(VDW )=1840.158 E(ELEC)=-23884.070 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=36.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18866.153 grad(E)=0.319 E(BOND)=608.892 E(ANGL)=231.307 | | E(DIHE)=2245.784 E(IMPR)=52.931 E(VDW )=1840.301 E(ELEC)=-23884.891 | | E(HARM)=0.000 E(CDIH)=3.195 E(NCS )=0.000 E(NOE )=36.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-18866.239 grad(E)=0.421 E(BOND)=609.047 E(ANGL)=231.419 | | E(DIHE)=2245.746 E(IMPR)=53.020 E(VDW )=1840.402 E(ELEC)=-23885.440 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=36.349 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0003 ----------------------- | Etotal =-18866.722 grad(E)=0.342 E(BOND)=609.159 E(ANGL)=231.589 | | E(DIHE)=2245.726 E(IMPR)=52.916 E(VDW )=1840.617 E(ELEC)=-23886.342 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=36.389 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-18866.747 grad(E)=0.424 E(BOND)=609.224 E(ANGL)=231.661 | | E(DIHE)=2245.721 E(IMPR)=52.937 E(VDW )=1840.681 E(ELEC)=-23886.599 | | E(HARM)=0.000 E(CDIH)=3.228 E(NCS )=0.000 E(NOE )=36.400 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0004 ----------------------- | Etotal =-18867.141 grad(E)=0.578 E(BOND)=608.654 E(ANGL)=231.404 | | E(DIHE)=2245.812 E(IMPR)=52.883 E(VDW )=1841.012 E(ELEC)=-23886.576 | | E(HARM)=0.000 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=36.453 | | 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= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-18867.162 grad(E)=0.465 E(BOND)=608.735 E(ANGL)=231.436 | | E(DIHE)=2245.795 E(IMPR)=52.843 E(VDW )=1840.949 E(ELEC)=-23886.581 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=36.443 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18867.385 grad(E)=0.707 E(BOND)=608.318 E(ANGL)=231.127 | | E(DIHE)=2245.734 E(IMPR)=53.049 E(VDW )=1841.188 E(ELEC)=-23886.496 | | E(HARM)=0.000 E(CDIH)=3.208 E(NCS )=0.000 E(NOE )=36.487 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-18867.446 grad(E)=0.460 E(BOND)=608.428 E(ANGL)=231.211 | | E(DIHE)=2245.753 E(IMPR)=52.892 E(VDW )=1841.111 E(ELEC)=-23886.524 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=36.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18867.804 grad(E)=0.325 E(BOND)=608.336 E(ANGL)=231.048 | | E(DIHE)=2245.660 E(IMPR)=52.933 E(VDW )=1841.259 E(ELEC)=-23886.739 | | E(HARM)=0.000 E(CDIH)=3.215 E(NCS )=0.000 E(NOE )=36.484 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-18867.837 grad(E)=0.418 E(BOND)=608.329 E(ANGL)=231.000 | | E(DIHE)=2245.623 E(IMPR)=53.006 E(VDW )=1841.321 E(ELEC)=-23886.825 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=36.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.188 grad(E)=0.433 E(BOND)=608.656 E(ANGL)=231.106 | | E(DIHE)=2245.583 E(IMPR)=53.066 E(VDW )=1841.464 E(ELEC)=-23887.760 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=36.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-18868.191 grad(E)=0.477 E(BOND)=608.697 E(ANGL)=231.122 | | E(DIHE)=2245.579 E(IMPR)=53.092 E(VDW )=1841.479 E(ELEC)=-23887.857 | | E(HARM)=0.000 E(CDIH)=3.225 E(NCS )=0.000 E(NOE )=36.471 | | 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= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.527 grad(E)=0.417 E(BOND)=609.099 E(ANGL)=231.369 | | E(DIHE)=2245.607 E(IMPR)=52.999 E(VDW )=1841.618 E(ELEC)=-23888.887 | | E(HARM)=0.000 E(CDIH)=3.235 E(NCS )=0.000 E(NOE )=36.435 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18868.527 grad(E)=0.396 E(BOND)=609.075 E(ANGL)=231.354 | | E(DIHE)=2245.605 E(IMPR)=52.994 E(VDW )=1841.610 E(ELEC)=-23888.836 | | E(HARM)=0.000 E(CDIH)=3.234 E(NCS )=0.000 E(NOE )=36.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-18868.835 grad(E)=0.347 E(BOND)=609.078 E(ANGL)=231.365 | | E(DIHE)=2245.611 E(IMPR)=52.895 E(VDW )=1841.645 E(ELEC)=-23889.088 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=36.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-18868.872 grad(E)=0.479 E(BOND)=609.107 E(ANGL)=231.389 | | E(DIHE)=2245.615 E(IMPR)=52.911 E(VDW )=1841.663 E(ELEC)=-23889.210 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=36.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.201 grad(E)=0.416 E(BOND)=609.145 E(ANGL)=231.325 | | E(DIHE)=2245.565 E(IMPR)=52.785 E(VDW )=1841.705 E(ELEC)=-23889.380 | | E(HARM)=0.000 E(CDIH)=3.265 E(NCS )=0.000 E(NOE )=36.389 | | 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= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-18869.201 grad(E)=0.398 E(BOND)=609.140 E(ANGL)=231.326 | | E(DIHE)=2245.567 E(IMPR)=52.781 E(VDW )=1841.703 E(ELEC)=-23889.373 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=36.389 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.547 grad(E)=0.274 E(BOND)=609.275 E(ANGL)=231.188 | | E(DIHE)=2245.570 E(IMPR)=52.722 E(VDW )=1841.746 E(ELEC)=-23889.704 | | E(HARM)=0.000 E(CDIH)=3.268 E(NCS )=0.000 E(NOE )=36.389 | | 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= 186 ------ stepsize= 0.0002 ----------------------- | Etotal =-18869.675 grad(E)=0.373 E(BOND)=609.513 E(ANGL)=231.095 | | E(DIHE)=2245.575 E(IMPR)=52.741 E(VDW )=1841.797 E(ELEC)=-23890.059 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=36.389 | | 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= 187 ------ stepsize= 0.0004 ----------------------- | Etotal =-18870.072 grad(E)=0.440 E(BOND)=609.957 E(ANGL)=231.080 | | E(DIHE)=2245.511 E(IMPR)=52.936 E(VDW )=1841.945 E(ELEC)=-23891.130 | | E(HARM)=0.000 E(CDIH)=3.242 E(NCS )=0.000 E(NOE )=36.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18870.073 grad(E)=0.421 E(BOND)=609.933 E(ANGL)=231.077 | | E(DIHE)=2245.514 E(IMPR)=52.919 E(VDW )=1841.939 E(ELEC)=-23891.083 | | E(HARM)=0.000 E(CDIH)=3.243 E(NCS )=0.000 E(NOE )=36.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-18870.294 grad(E)=0.663 E(BOND)=610.092 E(ANGL)=231.010 | | E(DIHE)=2245.490 E(IMPR)=53.129 E(VDW )=1842.017 E(ELEC)=-23891.651 | | E(HARM)=0.000 E(CDIH)=3.240 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-18870.348 grad(E)=0.442 E(BOND)=610.021 E(ANGL)=231.016 | | E(DIHE)=2245.497 E(IMPR)=52.984 E(VDW )=1841.992 E(ELEC)=-23891.478 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=36.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18870.664 grad(E)=0.323 E(BOND)=609.840 E(ANGL)=230.894 | | E(DIHE)=2245.525 E(IMPR)=52.906 E(VDW )=1841.995 E(ELEC)=-23891.454 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=36.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-18870.671 grad(E)=0.371 E(BOND)=609.821 E(ANGL)=230.881 | | E(DIHE)=2245.530 E(IMPR)=52.918 E(VDW )=1841.996 E(ELEC)=-23891.449 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=36.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-18870.976 grad(E)=0.287 E(BOND)=609.510 E(ANGL)=230.781 | | E(DIHE)=2245.557 E(IMPR)=52.823 E(VDW )=1842.026 E(ELEC)=-23891.309 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=36.346 | | 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= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-18871.016 grad(E)=0.391 E(BOND)=609.382 E(ANGL)=230.751 | | E(DIHE)=2245.572 E(IMPR)=52.829 E(VDW )=1842.043 E(ELEC)=-23891.234 | | E(HARM)=0.000 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=36.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-18871.197 grad(E)=0.628 E(BOND)=609.209 E(ANGL)=230.945 | | E(DIHE)=2245.612 E(IMPR)=52.858 E(VDW )=1842.161 E(ELEC)=-23891.588 | | E(HARM)=0.000 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=36.298 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18871.250 grad(E)=0.406 E(BOND)=609.246 E(ANGL)=230.871 | | E(DIHE)=2245.598 E(IMPR)=52.771 E(VDW )=1842.122 E(ELEC)=-23891.475 | | E(HARM)=0.000 E(CDIH)=3.307 E(NCS )=0.000 E(NOE )=36.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18871.536 grad(E)=0.326 E(BOND)=609.289 E(ANGL)=231.115 | | E(DIHE)=2245.653 E(IMPR)=52.692 E(VDW )=1842.213 E(ELEC)=-23892.064 | | E(HARM)=0.000 E(CDIH)=3.292 E(NCS )=0.000 E(NOE )=36.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-18871.551 grad(E)=0.404 E(BOND)=609.319 E(ANGL)=231.197 | | E(DIHE)=2245.669 E(IMPR)=52.705 E(VDW )=1842.241 E(ELEC)=-23892.234 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=36.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18871.767 grad(E)=0.525 E(BOND)=609.531 E(ANGL)=231.401 | | E(DIHE)=2245.671 E(IMPR)=52.822 E(VDW )=1842.302 E(ELEC)=-23893.010 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=36.230 | | 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= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-18871.785 grad(E)=0.405 E(BOND)=609.474 E(ANGL)=231.351 | | E(DIHE)=2245.670 E(IMPR)=52.754 E(VDW )=1842.288 E(ELEC)=-23892.845 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=36.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.5)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.5)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.025, #(violat.> 0.4)= 0 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.4)= 0 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 509 ========== set-i-atoms 51 LYS HN set-j-atoms 52 THR HN R= 3.447 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.367 E(NOE)= 6.745 NOEPRI: RMS diff. = 0.025, #(violat.> 0.3)= 1 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.3)= 1 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 433 ========== set-i-atoms 46 LYS HA set-j-atoms 47 GLU HN R= 3.314 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.294 E(NOE)= 4.322 ========== spectrum 1 restraint 509 ========== set-i-atoms 51 LYS HN set-j-atoms 52 THR HN R= 3.447 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.367 E(NOE)= 6.745 NOEPRI: RMS diff. = 0.025, #(violat.> 0.2)= 2 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.2)= 2 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 50 PRO HA set-j-atoms 51 LYS HN R= 2.755 NOE= 0.00 (- 0.00/+ 2.62) Delta= -0.135 E(NOE)= 0.913 ========== spectrum 1 restraint 8 ========== set-i-atoms 99 LYS HN set-j-atoms 99 LYS HA R= 2.835 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.185 E(NOE)= 1.716 ========== spectrum 1 restraint 15 ========== set-i-atoms 81 LEU HA set-j-atoms 81 LEU HB1 R= 2.980 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.120 E(NOE)= 0.718 ========== spectrum 1 restraint 77 ========== set-i-atoms 47 GLU HN set-j-atoms 47 GLU HA R= 2.881 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.171 E(NOE)= 1.454 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.103 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.153 E(NOE)= 1.164 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.086 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.196 E(NOE)= 1.918 ========== spectrum 1 restraint 177 ========== set-i-atoms 42 TRP HD1 set-j-atoms 46 LYS HB2 R= 4.317 NOE= 0.00 (- 0.00/+ 4.20) Delta= -0.117 E(NOE)= 0.687 ========== spectrum 1 restraint 433 ========== set-i-atoms 46 LYS HA set-j-atoms 47 GLU HN R= 3.314 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.294 E(NOE)= 4.322 ========== spectrum 1 restraint 509 ========== set-i-atoms 51 LYS HN set-j-atoms 52 THR HN R= 3.447 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.367 E(NOE)= 6.745 ========== spectrum 1 restraint 537 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.834 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.184 E(NOE)= 1.691 ========== spectrum 1 restraint 584 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.620 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.140 E(NOE)= 0.977 ========== spectrum 1 restraint 612 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.416 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.146 E(NOE)= 1.067 ========== spectrum 1 restraint 646 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA1 R= 5.619 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.119 E(NOE)= 0.704 ========== spectrum 1 restraint 710 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.580 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.140 E(NOE)= 0.982 NOEPRI: RMS diff. = 0.025, #(violat.> 0.1)= 14 of 1129 NOEs NOEPRI: RMS diff. class NIL = 0.025, #(viol.> 0.1)= 14 of 1129 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.253365E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.665 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.664823 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 9 C | 10 N ) 1.276 1.329 -0.053 0.714 250.000 ( 46 C | 47 N ) 1.265 1.329 -0.064 1.022 250.000 ( 51 N | 51 CA ) 1.378 1.458 -0.080 1.589 250.000 ( 51 C | 52 N ) 1.240 1.329 -0.089 1.987 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.192285E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 HE2 | 5 NE2 | 5 CE1 ) 119.434 125.190 -5.756 0.505 50.000 ( 11 CA | 11 CB | 11 CG ) 120.416 114.059 6.357 3.078 250.000 ( 13 HH11| 13 NH1 | 13 HH12) 114.739 120.002 -5.263 0.422 50.000 ( 23 N | 23 CA | 23 C ) 105.011 111.140 -6.129 2.860 250.000 ( 23 CE | 23 NZ | 23 HZ1 ) 114.559 109.469 5.090 0.395 50.000 ( 34 HN | 34 N | 34 CA ) 113.693 119.237 -5.544 0.468 50.000 ( 34 CB | 34 CG | 34 HG ) 101.294 109.249 -7.955 0.964 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.698 108.128 5.570 0.473 50.000 ( 47 CA | 47 CB | 47 CG ) 119.350 114.059 5.291 2.132 250.000 ( 46 C | 47 N | 47 HN ) 113.594 119.249 -5.655 0.487 50.000 ( 51 HN | 51 N | 51 CA ) 112.134 119.237 -7.102 0.768 50.000 ( 51 N | 51 CA | 51 HA ) 99.834 108.051 -8.217 1.028 50.000 ( 51 N | 51 CA | 51 CB ) 116.940 110.476 6.464 3.182 250.000 ( 51 HA | 51 CA | 51 C ) 100.811 108.991 -8.181 1.019 50.000 ( 51 CB | 51 CA | 51 C ) 116.114 110.109 6.004 2.745 250.000 ( 52 HN | 52 N | 52 CA ) 124.507 119.237 5.270 0.423 50.000 ( 51 C | 52 N | 52 HN ) 109.970 119.249 -9.279 1.311 50.000 ( 58 N | 58 CA | 58 C ) 106.016 111.140 -5.124 1.999 250.000 ( 68 CB | 68 OG | 68 HG ) 103.669 109.497 -5.828 0.517 50.000 ( 75 HH21| 75 NH2 | 75 HH22) 114.931 120.002 -5.071 0.392 50.000 ( 81 CA | 81 CB | 81 HB2 ) 103.857 109.283 -5.426 0.448 50.000 ( 91 CA | 91 CB | 91 HB ) 102.537 108.278 -5.741 0.502 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 22 RMS deviation= 1.107 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10730 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 22.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 172.565 180.000 7.435 1.684 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 174.501 180.000 5.499 0.921 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -171.437 180.000 -8.563 2.233 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) -173.022 180.000 -6.978 1.483 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -174.265 180.000 -5.735 1.002 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 174.870 180.000 5.130 0.802 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 173.237 180.000 6.763 1.393 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -172.217 180.000 -7.783 1.845 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) -174.810 180.000 -5.190 0.820 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) -170.432 180.000 -9.568 2.788 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.728 180.000 -5.272 0.847 100.000 0 ( 69 CA | 69 C | 70 N | 70 CA ) 173.646 180.000 6.354 1.230 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.219 180.000 5.781 1.018 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -174.733 180.000 -5.267 0.845 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 172.759 180.000 7.241 1.597 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 15 RMS deviation= 1.318 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.31799 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 15.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5006 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 5006 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 155865 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3402.055 grad(E)=3.104 E(BOND)=55.609 E(ANGL)=187.004 | | E(DIHE)=449.134 E(IMPR)=52.754 E(VDW )=-381.824 E(ELEC)=-3804.254 | | E(HARM)=0.000 E(CDIH)=3.285 E(NCS )=0.000 E(NOE )=36.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 5006 ASSFIL: file /u/lytle/at3g01050/valid/c168c2/refined_input/refined_16.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 5006 current= 0 HEAP: maximum use= 2522280 current use= 822672 X-PLOR: total CPU time= 932.7800 s X-PLOR: entry time at 08:19:07 12-Jan-04 X-PLOR: exit time at 08:34:42 12-Jan-04