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: 27-Dec-04 00:04:38 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_3.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_3.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_3.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_3.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_3.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5253.24 COOR>REMARK E-NOE_restraints: 25.9421 COOR>REMARK E-CDIH_restraints: 2.29766 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.043886E-02 COOR>REMARK RMS-CDIH_restraints: 0.517179 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 12 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:56:39 created by user: COOR>ATOM 1 HA MET 1 2.323 -1.020 -1.494 1.00 0.00 COOR>ATOM 2 CB MET 1 1.211 0.597 -2.359 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.915000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -23.308000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 37.958000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.091000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 40.730000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -6.313000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1827(MAXA= 36000) NBOND= 1801(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1827(MAXA= 36000) NBOND= 1801(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1827(MAXA= 36000) NBOND= 1801(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 154(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1974(MAXA= 36000) NBOND= 1899(MAXB= 36000) NTHETA= 3163(MAXT= 36000) NGRP= 203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2622(MAXA= 36000) NBOND= 2331(MAXB= 36000) NTHETA= 3379(MAXT= 36000) NGRP= 419(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2214(MAXA= 36000) NBOND= 2059(MAXB= 36000) NTHETA= 3243(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2862(MAXA= 36000) NBOND= 2491(MAXB= 36000) NTHETA= 3459(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2247(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2895(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2247(MAXA= 36000) NBOND= 2081(MAXB= 36000) NTHETA= 3254(MAXT= 36000) NGRP= 294(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2895(MAXA= 36000) NBOND= 2513(MAXB= 36000) NTHETA= 3470(MAXT= 36000) NGRP= 510(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2328(MAXA= 36000) NBOND= 2135(MAXB= 36000) NTHETA= 3281(MAXT= 36000) NGRP= 321(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2409(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3308(MAXT= 36000) NGRP= 348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3057(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 3524(MAXT= 36000) NGRP= 564(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2535(MAXA= 36000) NBOND= 2273(MAXB= 36000) NTHETA= 3350(MAXT= 36000) NGRP= 390(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3183(MAXA= 36000) NBOND= 2705(MAXB= 36000) NTHETA= 3566(MAXT= 36000) NGRP= 606(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2697(MAXA= 36000) NBOND= 2381(MAXB= 36000) NTHETA= 3404(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3345(MAXA= 36000) NBOND= 2813(MAXB= 36000) NTHETA= 3620(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2835(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3450(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2835(MAXA= 36000) NBOND= 2473(MAXB= 36000) NTHETA= 3450(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3483(MAXA= 36000) NBOND= 2905(MAXB= 36000) NTHETA= 3666(MAXT= 36000) NGRP= 706(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2949(MAXA= 36000) NBOND= 2549(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 528(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3597(MAXA= 36000) NBOND= 2981(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 744(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3072(MAXA= 36000) NBOND= 2631(MAXB= 36000) NTHETA= 3529(MAXT= 36000) NGRP= 569(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3720(MAXA= 36000) NBOND= 3063(MAXB= 36000) NTHETA= 3745(MAXT= 36000) NGRP= 785(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3153(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3285(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 3600(MAXT= 36000) NGRP= 640(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3933(MAXA= 36000) NBOND= 3205(MAXB= 36000) NTHETA= 3816(MAXT= 36000) NGRP= 856(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3318(MAXA= 36000) NBOND= 2795(MAXB= 36000) NTHETA= 3611(MAXT= 36000) NGRP= 651(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3966(MAXA= 36000) NBOND= 3227(MAXB= 36000) NTHETA= 3827(MAXT= 36000) NGRP= 867(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3528(MAXA= 36000) NBOND= 2935(MAXB= 36000) NTHETA= 3681(MAXT= 36000) NGRP= 721(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3741(MAXA= 36000) NBOND= 3077(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 792(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4389(MAXA= 36000) NBOND= 3509(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1008(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3756(MAXA= 36000) NBOND= 3087(MAXB= 36000) NTHETA= 3757(MAXT= 36000) NGRP= 797(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4404(MAXA= 36000) NBOND= 3519(MAXB= 36000) NTHETA= 3973(MAXT= 36000) NGRP= 1013(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3846(MAXA= 36000) NBOND= 3147(MAXB= 36000) NTHETA= 3787(MAXT= 36000) NGRP= 827(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3924(MAXA= 36000) NBOND= 3199(MAXB= 36000) NTHETA= 3813(MAXT= 36000) NGRP= 853(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4572(MAXA= 36000) NBOND= 3631(MAXB= 36000) NTHETA= 4029(MAXT= 36000) NGRP= 1069(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3936(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4584(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3936(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4584(MAXA= 36000) NBOND= 3639(MAXB= 36000) NTHETA= 4033(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3993(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4236(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 957(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4884(MAXA= 36000) NBOND= 3839(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1173(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4461(MAXA= 36000) NBOND= 3557(MAXB= 36000) NTHETA= 3992(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5109(MAXA= 36000) NBOND= 3989(MAXB= 36000) NTHETA= 4208(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4473(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5121(MAXA= 36000) NBOND= 3997(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4473(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5121(MAXA= 36000) NBOND= 3997(MAXB= 36000) NTHETA= 4212(MAXT= 36000) NGRP= 1252(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4650(MAXA= 36000) NBOND= 3683(MAXB= 36000) NTHETA= 4055(MAXT= 36000) NGRP= 1095(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5298(MAXA= 36000) NBOND= 4115(MAXB= 36000) NTHETA= 4271(MAXT= 36000) NGRP= 1311(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4875(MAXA= 36000) NBOND= 3833(MAXB= 36000) NTHETA= 4130(MAXT= 36000) NGRP= 1170(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4265(MAXB= 36000) NTHETA= 4346(MAXT= 36000) NGRP= 1386(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4878(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4131(MAXT= 36000) NGRP= 1171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5526(MAXA= 36000) NBOND= 4267(MAXB= 36000) NTHETA= 4347(MAXT= 36000) NGRP= 1387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5544(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5544(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5544(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4896(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4137(MAXT= 36000) NGRP= 1177(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5544(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4353(MAXT= 36000) NGRP= 1393(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5553(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4356(MAXT= 36000) NGRP= 1396(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4905(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4140(MAXT= 36000) NGRP= 1180(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4905 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 3 atoms have been selected out of 4905 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 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 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 1 atoms have been selected out of 4905 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4905 SELRPN: 2 atoms have been selected out of 4905 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4905 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3228 atoms have been selected out of 4905 SELRPN: 3228 atoms have been selected out of 4905 SELRPN: 3228 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4905 SELRPN: 1677 atoms have been selected out of 4905 SELRPN: 1677 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9684 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 472519 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9038.918 grad(E)=15.876 E(BOND)=202.217 E(ANGL)=163.904 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=888.735 E(ELEC)=-11098.149 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9126.616 grad(E)=14.748 E(BOND)=207.221 E(ANGL)=171.171 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=879.770 E(ELEC)=-11189.152 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9242.932 grad(E)=14.370 E(BOND)=287.100 E(ANGL)=282.941 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=853.406 E(ELEC)=-11470.754 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9389.731 grad(E)=13.522 E(BOND)=401.086 E(ANGL)=212.886 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=832.964 E(ELEC)=-11641.042 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9448.047 grad(E)=13.752 E(BOND)=597.933 E(ANGL)=172.389 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=811.837 E(ELEC)=-11834.581 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9641.439 grad(E)=13.468 E(BOND)=631.131 E(ANGL)=174.252 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=813.938 E(ELEC)=-12065.135 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9774.789 grad(E)=14.686 E(BOND)=895.207 E(ANGL)=191.820 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=831.769 E(ELEC)=-12497.959 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10099.921 grad(E)=16.595 E(BOND)=763.438 E(ANGL)=242.525 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=875.081 E(ELEC)=-12785.339 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10099.922 grad(E)=16.604 E(BOND)=763.419 E(ANGL)=242.826 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=875.175 E(ELEC)=-12785.715 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10450.240 grad(E)=15.033 E(BOND)=738.235 E(ANGL)=232.663 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=919.450 E(ELEC)=-13144.962 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10451.217 grad(E)=14.835 E(BOND)=733.735 E(ANGL)=222.454 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=915.924 E(ELEC)=-13127.704 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10577.353 grad(E)=13.951 E(BOND)=532.407 E(ANGL)=203.707 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=904.710 E(ELEC)=-13022.553 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10582.518 grad(E)=13.524 E(BOND)=556.502 E(ANGL)=190.408 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=906.241 E(ELEC)=-13040.043 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10641.594 grad(E)=13.181 E(BOND)=482.010 E(ANGL)=175.286 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=903.581 E(ELEC)=-13006.845 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10655.917 grad(E)=13.447 E(BOND)=439.733 E(ANGL)=178.717 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=901.882 E(ELEC)=-12980.623 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10709.574 grad(E)=13.629 E(BOND)=383.209 E(ANGL)=245.546 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=890.898 E(ELEC)=-13033.602 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10711.265 grad(E)=13.415 E(BOND)=389.847 E(ANGL)=227.893 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=892.345 E(ELEC)=-13025.724 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10796.015 grad(E)=13.300 E(BOND)=348.141 E(ANGL)=224.545 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=887.660 E(ELEC)=-13060.735 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10885.786 grad(E)=14.113 E(BOND)=343.078 E(ANGL)=227.389 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=886.818 E(ELEC)=-13147.446 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11083.760 grad(E)=14.316 E(BOND)=465.238 E(ANGL)=203.123 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=866.599 E(ELEC)=-13423.094 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-11087.230 grad(E)=14.625 E(BOND)=496.179 E(ANGL)=211.157 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=865.946 E(ELEC)=-13464.886 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-11124.023 grad(E)=15.018 E(BOND)=825.473 E(ANGL)=237.842 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=838.818 E(ELEC)=-13830.531 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-11199.039 grad(E)=13.246 E(BOND)=637.181 E(ANGL)=178.737 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=847.827 E(ELEC)=-13667.158 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-11234.737 grad(E)=13.092 E(BOND)=589.509 E(ANGL)=177.778 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=844.394 E(ELEC)=-13650.792 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-11261.247 grad(E)=13.313 E(BOND)=534.294 E(ANGL)=182.006 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=838.492 E(ELEC)=-13620.413 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11302.575 grad(E)=14.041 E(BOND)=487.718 E(ANGL)=229.966 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=849.292 E(ELEC)=-13673.924 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-11308.478 grad(E)=13.509 E(BOND)=496.415 E(ANGL)=204.832 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=846.003 E(ELEC)=-13660.103 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 472746 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11376.686 grad(E)=13.416 E(BOND)=465.608 E(ANGL)=211.161 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=864.782 E(ELEC)=-13722.612 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11393.329 grad(E)=13.753 E(BOND)=465.732 E(ANGL)=226.957 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=885.340 E(ELEC)=-13775.733 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-11426.737 grad(E)=14.229 E(BOND)=434.481 E(ANGL)=204.974 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=900.116 E(ELEC)=-13770.681 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-11445.591 grad(E)=13.268 E(BOND)=441.991 E(ANGL)=186.669 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=893.966 E(ELEC)=-13772.592 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11488.750 grad(E)=13.109 E(BOND)=452.273 E(ANGL)=183.561 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=899.676 E(ELEC)=-13828.634 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11549.153 grad(E)=13.638 E(BOND)=554.401 E(ANGL)=203.667 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=929.114 E(ELEC)=-14040.708 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0002 ----------------------- | Etotal =-11551.895 grad(E)=13.380 E(BOND)=529.802 E(ANGL)=195.176 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=923.183 E(ELEC)=-14004.430 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0010 ----------------------- | Etotal =-11602.535 grad(E)=14.225 E(BOND)=644.693 E(ANGL)=219.729 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=968.280 E(ELEC)=-14239.611 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0003 ----------------------- | Etotal =-11616.373 grad(E)=13.491 E(BOND)=593.872 E(ANGL)=197.120 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=950.525 E(ELEC)=-14162.265 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-11703.039 grad(E)=13.159 E(BOND)=541.833 E(ANGL)=182.278 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=984.684 E(ELEC)=-14216.209 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0003 ----------------------- | Etotal =-11711.530 grad(E)=13.409 E(BOND)=534.610 E(ANGL)=187.056 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=1002.609 E(ELEC)=-14240.180 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473455 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0008 ----------------------- | Etotal =-11649.949 grad(E)=15.277 E(BOND)=624.047 E(ANGL)=287.702 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=1084.419 E(ELEC)=-14450.492 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0003 ----------------------- | Etotal =-11739.029 grad(E)=13.323 E(BOND)=550.702 E(ANGL)=196.923 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=1030.346 E(ELEC)=-14321.375 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- 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 4905 X-PLOR> vector do (refx=x) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4905 SELRPN: 0 atoms have been selected out of 4905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 473356 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 =-11739.029 grad(E)=13.323 E(BOND)=550.702 E(ANGL)=196.923 | | E(DIHE)=718.285 E(IMPR)=57.849 E(VDW )=1030.346 E(ELEC)=-14321.375 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=25.942 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11752.188 grad(E)=12.995 E(BOND)=540.342 E(ANGL)=195.629 | | E(DIHE)=718.235 E(IMPR)=57.723 E(VDW )=1028.881 E(ELEC)=-14321.156 | | E(HARM)=0.001 E(CDIH)=2.271 E(NCS )=0.000 E(NOE )=25.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11855.811 grad(E)=10.126 E(BOND)=460.017 E(ANGL)=185.571 | | E(DIHE)=717.779 E(IMPR)=56.641 E(VDW )=1015.872 E(ELEC)=-14319.187 | | E(HARM)=0.060 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=25.390 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-12008.358 grad(E)=5.631 E(BOND)=361.233 E(ANGL)=172.587 | | E(DIHE)=716.229 E(IMPR)=53.730 E(VDW )=974.146 E(ELEC)=-14312.509 | | E(HARM)=0.985 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=23.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12089.226 grad(E)=4.281 E(BOND)=330.805 E(ANGL)=165.726 | | E(DIHE)=715.041 E(IMPR)=50.261 E(VDW )=942.261 E(ELEC)=-14317.755 | | E(HARM)=1.392 E(CDIH)=1.419 E(NCS )=0.000 E(NOE )=21.626 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12162.714 grad(E)=6.094 E(BOND)=341.255 E(ANGL)=163.722 | | E(DIHE)=712.483 E(IMPR)=46.521 E(VDW )=879.654 E(ELEC)=-14328.935 | | E(HARM)=3.339 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=17.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-12335.291 grad(E)=5.160 E(BOND)=301.452 E(ANGL)=173.687 | | E(DIHE)=708.027 E(IMPR)=53.350 E(VDW )=792.715 E(ELEC)=-14387.836 | | E(HARM)=9.433 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=10.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-12338.009 grad(E)=5.911 E(BOND)=309.022 E(ANGL)=180.604 | | E(DIHE)=707.422 E(IMPR)=54.677 E(VDW )=782.108 E(ELEC)=-14396.114 | | E(HARM)=10.696 E(CDIH)=3.780 E(NCS )=0.000 E(NOE )=9.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12456.514 grad(E)=6.514 E(BOND)=308.297 E(ANGL)=205.902 | | E(DIHE)=701.542 E(IMPR)=64.602 E(VDW )=699.030 E(ELEC)=-14472.497 | | E(HARM)=25.192 E(CDIH)=5.760 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12464.396 grad(E)=5.170 E(BOND)=287.188 E(ANGL)=194.875 | | E(DIHE)=702.632 E(IMPR)=62.164 E(VDW )=713.477 E(ELEC)=-14457.523 | | E(HARM)=21.653 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=6.218 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12565.915 grad(E)=4.566 E(BOND)=282.723 E(ANGL)=199.633 | | E(DIHE)=699.760 E(IMPR)=68.659 E(VDW )=682.389 E(ELEC)=-14539.559 | | E(HARM)=31.573 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=5.335 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-12568.402 grad(E)=5.153 E(BOND)=293.908 E(ANGL)=203.001 | | E(DIHE)=699.267 E(IMPR)=70.038 E(VDW )=677.374 E(ELEC)=-14554.483 | | E(HARM)=33.721 E(CDIH)=3.533 E(NCS )=0.000 E(NOE )=5.239 | | 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= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-12645.074 grad(E)=5.333 E(BOND)=359.542 E(ANGL)=207.428 | | E(DIHE)=697.456 E(IMPR)=74.853 E(VDW )=655.279 E(ELEC)=-14694.151 | | E(HARM)=46.844 E(CDIH)=2.308 E(NCS )=0.000 E(NOE )=5.365 | | 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= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-12647.628 grad(E)=4.659 E(BOND)=338.391 E(ANGL)=204.685 | | E(DIHE)=697.722 E(IMPR)=74.006 E(VDW )=658.285 E(ELEC)=-14672.917 | | E(HARM)=44.587 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12711.353 grad(E)=5.055 E(BOND)=365.722 E(ANGL)=185.902 | | E(DIHE)=696.031 E(IMPR)=78.944 E(VDW )=633.512 E(ELEC)=-14733.467 | | E(HARM)=55.034 E(CDIH)=1.457 E(NCS )=0.000 E(NOE )=5.513 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12713.838 grad(E)=4.166 E(BOND)=351.370 E(ANGL)=186.551 | | E(DIHE)=696.301 E(IMPR)=78.081 E(VDW )=637.315 E(ELEC)=-14723.659 | | E(HARM)=53.184 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=5.471 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12781.080 grad(E)=3.005 E(BOND)=360.884 E(ANGL)=179.923 | | E(DIHE)=695.314 E(IMPR)=81.023 E(VDW )=622.422 E(ELEC)=-14792.712 | | E(HARM)=64.791 E(CDIH)=1.433 E(NCS )=0.000 E(NOE )=5.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12786.444 grad(E)=3.804 E(BOND)=378.079 E(ANGL)=181.599 | | E(DIHE)=694.962 E(IMPR)=82.324 E(VDW )=617.590 E(ELEC)=-14818.361 | | E(HARM)=69.707 E(CDIH)=1.634 E(NCS )=0.000 E(NOE )=6.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12857.064 grad(E)=3.481 E(BOND)=349.277 E(ANGL)=178.823 | | E(DIHE)=694.438 E(IMPR)=85.322 E(VDW )=604.749 E(ELEC)=-14862.446 | | E(HARM)=84.664 E(CDIH)=1.649 E(NCS )=0.000 E(NOE )=6.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-12859.070 grad(E)=4.113 E(BOND)=351.820 E(ANGL)=181.053 | | E(DIHE)=694.352 E(IMPR)=86.021 E(VDW )=602.568 E(ELEC)=-14871.165 | | E(HARM)=87.995 E(CDIH)=1.715 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12918.506 grad(E)=4.184 E(BOND)=315.113 E(ANGL)=198.805 | | E(DIHE)=692.901 E(IMPR)=87.624 E(VDW )=586.629 E(ELEC)=-14923.843 | | E(HARM)=114.726 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=7.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12920.604 grad(E)=3.480 E(BOND)=312.777 E(ANGL)=193.858 | | E(DIHE)=693.108 E(IMPR)=87.270 E(VDW )=588.673 E(ELEC)=-14915.706 | | E(HARM)=110.164 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=7.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12968.107 grad(E)=2.977 E(BOND)=287.206 E(ANGL)=198.071 | | E(DIHE)=691.988 E(IMPR)=89.543 E(VDW )=582.447 E(ELEC)=-14956.896 | | E(HARM)=130.054 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=8.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12968.477 grad(E)=3.236 E(BOND)=287.939 E(ANGL)=199.061 | | E(DIHE)=691.888 E(IMPR)=89.794 E(VDW )=581.995 E(ELEC)=-14960.843 | | E(HARM)=132.114 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=8.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-13020.113 grad(E)=2.865 E(BOND)=280.379 E(ANGL)=191.718 | | E(DIHE)=690.947 E(IMPR)=88.477 E(VDW )=576.780 E(ELEC)=-15007.316 | | E(HARM)=148.583 E(CDIH)=1.847 E(NCS )=0.000 E(NOE )=8.471 | | 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= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-13022.372 grad(E)=3.536 E(BOND)=286.133 E(ANGL)=192.044 | | E(DIHE)=690.721 E(IMPR)=88.256 E(VDW )=575.782 E(ELEC)=-15019.266 | | E(HARM)=153.186 E(CDIH)=2.161 E(NCS )=0.000 E(NOE )=8.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13074.555 grad(E)=3.478 E(BOND)=315.063 E(ANGL)=199.843 | | E(DIHE)=689.274 E(IMPR)=87.432 E(VDW )=572.527 E(ELEC)=-15133.338 | | E(HARM)=182.580 E(CDIH)=2.683 E(NCS )=0.000 E(NOE )=9.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-13074.663 grad(E)=3.333 E(BOND)=312.196 E(ANGL)=199.008 | | E(DIHE)=689.332 E(IMPR)=87.437 E(VDW )=572.576 E(ELEC)=-15128.374 | | E(HARM)=181.203 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=9.337 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13109.053 grad(E)=3.414 E(BOND)=344.620 E(ANGL)=199.252 | | E(DIHE)=687.308 E(IMPR)=87.890 E(VDW )=573.015 E(ELEC)=-15225.538 | | E(HARM)=212.281 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=9.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13110.615 grad(E)=2.870 E(BOND)=333.650 E(ANGL)=197.848 | | E(DIHE)=687.637 E(IMPR)=87.746 E(VDW )=572.692 E(ELEC)=-15208.782 | | E(HARM)=206.639 E(CDIH)=2.142 E(NCS )=0.000 E(NOE )=9.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 473502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13142.503 grad(E)=2.544 E(BOND)=333.956 E(ANGL)=195.182 | | E(DIHE)=686.753 E(IMPR)=86.958 E(VDW )=574.374 E(ELEC)=-15252.508 | | E(HARM)=221.548 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=9.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-13142.851 grad(E)=2.820 E(BOND)=336.706 E(ANGL)=195.271 | | E(DIHE)=686.655 E(IMPR)=86.888 E(VDW )=574.639 E(ELEC)=-15257.572 | | E(HARM)=223.358 E(CDIH)=1.280 E(NCS )=0.000 E(NOE )=9.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13179.890 grad(E)=2.525 E(BOND)=336.863 E(ANGL)=198.450 | | E(DIHE)=685.623 E(IMPR)=86.079 E(VDW )=578.943 E(ELEC)=-15315.763 | | E(HARM)=238.862 E(CDIH)=0.985 E(NCS )=0.000 E(NOE )=10.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13181.269 grad(E)=3.050 E(BOND)=342.171 E(ANGL)=200.608 | | E(DIHE)=685.392 E(IMPR)=85.956 E(VDW )=580.136 E(ELEC)=-15329.385 | | E(HARM)=242.724 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=10.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13223.544 grad(E)=2.814 E(BOND)=323.040 E(ANGL)=201.984 | | E(DIHE)=683.613 E(IMPR)=83.472 E(VDW )=583.858 E(ELEC)=-15372.982 | | E(HARM)=261.905 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=10.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-13223.933 grad(E)=3.095 E(BOND)=323.906 E(ANGL)=202.927 | | E(DIHE)=683.432 E(IMPR)=83.250 E(VDW )=584.375 E(ELEC)=-15377.600 | | E(HARM)=264.094 E(CDIH)=1.172 E(NCS )=0.000 E(NOE )=10.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13264.955 grad(E)=2.876 E(BOND)=297.941 E(ANGL)=206.210 | | E(DIHE)=681.534 E(IMPR)=81.059 E(VDW )=589.428 E(ELEC)=-15414.176 | | E(HARM)=280.511 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=11.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13264.998 grad(E)=2.782 E(BOND)=297.780 E(ANGL)=205.865 | | E(DIHE)=681.593 E(IMPR)=81.117 E(VDW )=589.230 E(ELEC)=-15413.028 | | E(HARM)=279.950 E(CDIH)=1.458 E(NCS )=0.000 E(NOE )=11.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13299.755 grad(E)=2.675 E(BOND)=295.864 E(ANGL)=212.613 | | E(DIHE)=680.357 E(IMPR)=78.996 E(VDW )=598.733 E(ELEC)=-15473.097 | | E(HARM)=293.434 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=11.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13299.830 grad(E)=2.803 E(BOND)=296.949 E(ANGL)=213.241 | | E(DIHE)=680.298 E(IMPR)=78.908 E(VDW )=599.245 E(ELEC)=-15476.028 | | E(HARM)=294.147 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=11.884 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13593.976 grad(E)=2.848 E(BOND)=296.949 E(ANGL)=213.241 | | E(DIHE)=680.298 E(IMPR)=78.908 E(VDW )=599.245 E(ELEC)=-15476.028 | | E(HARM)=0.000 E(CDIH)=1.527 E(NCS )=0.000 E(NOE )=11.884 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13602.522 grad(E)=2.099 E(BOND)=292.419 E(ANGL)=210.148 | | E(DIHE)=680.144 E(IMPR)=78.918 E(VDW )=598.926 E(ELEC)=-15476.254 | | E(HARM)=0.006 E(CDIH)=1.322 E(NCS )=0.000 E(NOE )=11.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13611.166 grad(E)=1.970 E(BOND)=291.668 E(ANGL)=204.234 | | E(DIHE)=679.771 E(IMPR)=78.955 E(VDW )=598.188 E(ELEC)=-15476.804 | | E(HARM)=0.071 E(CDIH)=0.984 E(NCS )=0.000 E(NOE )=11.768 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13624.104 grad(E)=1.439 E(BOND)=296.479 E(ANGL)=199.859 | | E(DIHE)=679.660 E(IMPR)=79.272 E(VDW )=598.611 E(ELEC)=-15490.723 | | E(HARM)=0.152 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=11.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13630.364 grad(E)=2.084 E(BOND)=311.706 E(ANGL)=195.692 | | E(DIHE)=679.519 E(IMPR)=79.734 E(VDW )=599.270 E(ELEC)=-15509.377 | | E(HARM)=0.376 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=11.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13649.416 grad(E)=2.297 E(BOND)=337.997 E(ANGL)=195.096 | | E(DIHE)=679.258 E(IMPR)=80.966 E(VDW )=600.896 E(ELEC)=-15557.498 | | E(HARM)=1.126 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=11.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13649.417 grad(E)=2.282 E(BOND)=337.743 E(ANGL)=195.073 | | E(DIHE)=679.259 E(IMPR)=80.957 E(VDW )=600.885 E(ELEC)=-15557.192 | | E(HARM)=1.120 E(CDIH)=1.353 E(NCS )=0.000 E(NOE )=11.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13673.020 grad(E)=1.967 E(BOND)=343.277 E(ANGL)=192.246 | | E(DIHE)=678.559 E(IMPR)=82.320 E(VDW )=600.242 E(ELEC)=-15585.217 | | E(HARM)=2.462 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=11.214 | | 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= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-13674.360 grad(E)=2.462 E(BOND)=348.770 E(ANGL)=192.896 | | E(DIHE)=678.355 E(IMPR)=82.789 E(VDW )=600.158 E(ELEC)=-15593.671 | | E(HARM)=3.012 E(CDIH)=2.143 E(NCS )=0.000 E(NOE )=11.187 | | 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= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13702.070 grad(E)=2.270 E(BOND)=342.645 E(ANGL)=201.102 | | E(DIHE)=677.451 E(IMPR)=84.809 E(VDW )=602.563 E(ELEC)=-15629.725 | | E(HARM)=6.163 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=11.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13702.424 grad(E)=2.537 E(BOND)=344.176 E(ANGL)=202.743 | | E(DIHE)=677.341 E(IMPR)=85.095 E(VDW )=602.946 E(ELEC)=-15634.300 | | E(HARM)=6.667 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=11.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13734.087 grad(E)=2.419 E(BOND)=322.910 E(ANGL)=219.591 | | E(DIHE)=676.400 E(IMPR)=87.450 E(VDW )=610.218 E(ELEC)=-15675.027 | | E(HARM)=12.047 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=10.813 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13734.598 grad(E)=2.744 E(BOND)=322.607 E(ANGL)=222.930 | | E(DIHE)=676.268 E(IMPR)=87.827 E(VDW )=611.377 E(ELEC)=-15680.945 | | E(HARM)=12.992 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=10.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0006 ----------------------- | Etotal =-13763.444 grad(E)=2.774 E(BOND)=289.850 E(ANGL)=227.903 | | E(DIHE)=674.916 E(IMPR)=90.095 E(VDW )=622.370 E(ELEC)=-15702.457 | | E(HARM)=21.880 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=10.267 | | 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= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-13763.718 grad(E)=2.517 E(BOND)=290.680 E(ANGL)=226.942 | | E(DIHE)=675.034 E(IMPR)=89.878 E(VDW )=621.330 E(ELEC)=-15700.528 | | E(HARM)=20.976 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=10.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0005 ----------------------- | Etotal =-13793.302 grad(E)=2.256 E(BOND)=288.724 E(ANGL)=230.010 | | E(DIHE)=674.042 E(IMPR)=90.802 E(VDW )=632.088 E(ELEC)=-15749.676 | | E(HARM)=29.437 E(CDIH)=1.379 E(NCS )=0.000 E(NOE )=9.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =-13794.560 grad(E)=2.758 E(BOND)=292.901 E(ANGL)=231.842 | | E(DIHE)=673.797 E(IMPR)=91.064 E(VDW )=634.975 E(ELEC)=-15762.201 | | E(HARM)=31.878 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=9.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-13827.802 grad(E)=2.669 E(BOND)=319.014 E(ANGL)=240.039 | | E(DIHE)=672.739 E(IMPR)=92.030 E(VDW )=649.349 E(ELEC)=-15857.175 | | E(HARM)=45.389 E(CDIH)=1.337 E(NCS )=0.000 E(NOE )=9.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13827.987 grad(E)=2.874 E(BOND)=322.915 E(ANGL)=241.195 | | E(DIHE)=672.657 E(IMPR)=92.123 E(VDW )=650.580 E(ELEC)=-15864.892 | | E(HARM)=46.613 E(CDIH)=1.365 E(NCS )=0.000 E(NOE )=9.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13865.109 grad(E)=2.449 E(BOND)=342.773 E(ANGL)=233.111 | | E(DIHE)=671.310 E(IMPR)=92.103 E(VDW )=666.071 E(ELEC)=-15945.019 | | E(HARM)=64.270 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=9.341 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13865.596 grad(E)=2.733 E(BOND)=348.171 E(ANGL)=233.037 | | E(DIHE)=671.146 E(IMPR)=92.137 E(VDW )=668.210 E(ELEC)=-15955.413 | | E(HARM)=66.803 E(CDIH)=0.969 E(NCS )=0.000 E(NOE )=9.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13896.461 grad(E)=2.967 E(BOND)=367.779 E(ANGL)=235.313 | | E(DIHE)=669.800 E(IMPR)=91.505 E(VDW )=687.937 E(ELEC)=-16047.980 | | E(HARM)=87.867 E(CDIH)=1.806 E(NCS )=0.000 E(NOE )=9.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13896.734 grad(E)=2.706 E(BOND)=363.909 E(ANGL)=234.638 | | E(DIHE)=669.911 E(IMPR)=91.537 E(VDW )=686.164 E(ELEC)=-16039.988 | | E(HARM)=85.913 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=9.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13927.978 grad(E)=2.580 E(BOND)=364.714 E(ANGL)=235.896 | | E(DIHE)=668.914 E(IMPR)=90.748 E(VDW )=703.022 E(ELEC)=-16109.403 | | E(HARM)=106.590 E(CDIH)=1.713 E(NCS )=0.000 E(NOE )=9.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13928.010 grad(E)=2.660 E(BOND)=365.483 E(ANGL)=236.100 | | E(DIHE)=668.882 E(IMPR)=90.730 E(VDW )=703.607 E(ELEC)=-16111.710 | | E(HARM)=107.323 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=9.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13959.274 grad(E)=2.471 E(BOND)=335.208 E(ANGL)=231.178 | | E(DIHE)=667.498 E(IMPR)=89.570 E(VDW )=718.935 E(ELEC)=-16143.271 | | E(HARM)=129.575 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=10.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13959.307 grad(E)=2.550 E(BOND)=334.916 E(ANGL)=231.216 | | E(DIHE)=667.453 E(IMPR)=89.541 E(VDW )=719.476 E(ELEC)=-16144.338 | | E(HARM)=130.367 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=10.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13986.274 grad(E)=2.479 E(BOND)=319.742 E(ANGL)=238.813 | | E(DIHE)=666.123 E(IMPR)=88.719 E(VDW )=731.752 E(ELEC)=-16196.959 | | E(HARM)=152.907 E(CDIH)=2.232 E(NCS )=0.000 E(NOE )=10.397 | | 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= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13986.368 grad(E)=2.339 E(BOND)=319.486 E(ANGL)=238.055 | | E(DIHE)=666.196 E(IMPR)=88.749 E(VDW )=731.020 E(ELEC)=-16194.011 | | E(HARM)=151.583 E(CDIH)=2.173 E(NCS )=0.000 E(NOE )=10.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-14008.430 grad(E)=2.222 E(BOND)=318.092 E(ANGL)=240.032 | | E(DIHE)=665.303 E(IMPR)=87.675 E(VDW )=739.219 E(ELEC)=-16241.482 | | E(HARM)=169.760 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=10.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14008.442 grad(E)=2.171 E(BOND)=317.735 E(ANGL)=239.905 | | E(DIHE)=665.323 E(IMPR)=87.694 E(VDW )=739.017 E(ELEC)=-16240.397 | | E(HARM)=169.328 E(CDIH)=2.221 E(NCS )=0.000 E(NOE )=10.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-14030.141 grad(E)=2.088 E(BOND)=321.484 E(ANGL)=232.008 | | E(DIHE)=664.403 E(IMPR)=87.204 E(VDW )=747.145 E(ELEC)=-16280.885 | | E(HARM)=184.731 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=11.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-14030.592 grad(E)=2.402 E(BOND)=324.381 E(ANGL)=231.300 | | E(DIHE)=664.254 E(IMPR)=87.163 E(VDW )=748.604 E(ELEC)=-16287.667 | | E(HARM)=187.419 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=11.516 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-14054.684 grad(E)=1.928 E(BOND)=342.080 E(ANGL)=233.629 | | E(DIHE)=663.022 E(IMPR)=87.226 E(VDW )=760.147 E(ELEC)=-16361.332 | | E(HARM)=205.708 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=12.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14054.862 grad(E)=2.088 E(BOND)=345.164 E(ANGL)=234.286 | | E(DIHE)=662.910 E(IMPR)=87.264 E(VDW )=761.314 E(ELEC)=-16368.272 | | E(HARM)=207.510 E(CDIH)=2.421 E(NCS )=0.000 E(NOE )=12.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14069.664 grad(E)=2.221 E(BOND)=355.098 E(ANGL)=234.912 | | E(DIHE)=661.795 E(IMPR)=87.820 E(VDW )=769.833 E(ELEC)=-16416.524 | | E(HARM)=222.099 E(CDIH)=2.354 E(NCS )=0.000 E(NOE )=12.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-14070.181 grad(E)=1.862 E(BOND)=351.364 E(ANGL)=234.384 | | E(DIHE)=661.965 E(IMPR)=87.710 E(VDW )=768.449 E(ELEC)=-16409.021 | | E(HARM)=219.759 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=12.878 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14086.386 grad(E)=1.644 E(BOND)=348.345 E(ANGL)=233.244 | | E(DIHE)=660.980 E(IMPR)=88.546 E(VDW )=770.459 E(ELEC)=-16431.852 | | E(HARM)=228.769 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=12.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14088.541 grad(E)=2.265 E(BOND)=351.306 E(ANGL)=233.800 | | E(DIHE)=660.475 E(IMPR)=89.043 E(VDW )=771.656 E(ELEC)=-16443.774 | | E(HARM)=233.676 E(CDIH)=2.265 E(NCS )=0.000 E(NOE )=13.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-14109.639 grad(E)=1.805 E(BOND)=348.998 E(ANGL)=244.511 | | E(DIHE)=658.948 E(IMPR)=90.724 E(VDW )=771.917 E(ELEC)=-16487.738 | | E(HARM)=247.549 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=13.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.45801 19.51533 20.00170 velocity [A/ps] : 0.01140 -0.01605 -0.00393 ang. mom. [amu A/ps] : 25188.29607 -49212.06276 99627.93890 kin. ener. [Kcal/mol] : 0.11809 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.45801 19.51533 20.00170 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)=-12919.251 E(kin)=1437.938 temperature=98.349 | | Etotal =-14357.188 grad(E)=1.872 E(BOND)=348.998 E(ANGL)=244.511 | | E(DIHE)=658.948 E(IMPR)=90.724 E(VDW )=771.917 E(ELEC)=-16487.738 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=13.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11553.901 E(kin)=1307.750 temperature=89.445 | | Etotal =-12861.651 grad(E)=16.280 E(BOND)=784.551 E(ANGL)=543.901 | | E(DIHE)=657.134 E(IMPR)=115.846 E(VDW )=727.370 E(ELEC)=-16181.275 | | E(HARM)=472.036 E(CDIH)=3.124 E(NCS )=0.000 E(NOE )=15.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12060.717 E(kin)=1242.378 temperature=84.974 | | Etotal =-13303.095 grad(E)=13.469 E(BOND)=619.942 E(ANGL)=466.765 | | E(DIHE)=657.058 E(IMPR)=104.390 E(VDW )=769.299 E(ELEC)=-16305.778 | | E(HARM)=367.715 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=13.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=433.115 E(kin)=150.843 temperature=10.317 | | Etotal =349.729 grad(E)=2.305 E(BOND)=82.132 E(ANGL)=69.438 | | E(DIHE)=1.309 E(IMPR)=7.273 E(VDW )=27.069 E(ELEC)=99.252 | | E(HARM)=165.578 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=1.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11749.934 E(kin)=1481.729 temperature=101.344 | | Etotal =-13231.663 grad(E)=15.532 E(BOND)=607.239 E(ANGL)=536.007 | | E(DIHE)=652.627 E(IMPR)=118.845 E(VDW )=838.999 E(ELEC)=-16449.945 | | E(HARM)=448.137 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=13.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11624.101 E(kin)=1500.841 temperature=102.651 | | Etotal =-13124.943 grad(E)=14.693 E(BOND)=667.469 E(ANGL)=514.893 | | E(DIHE)=653.120 E(IMPR)=119.079 E(VDW )=807.232 E(ELEC)=-16385.473 | | E(HARM)=479.179 E(CDIH)=4.115 E(NCS )=0.000 E(NOE )=15.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.354 E(kin)=103.134 temperature=7.054 | | Etotal =120.539 grad(E)=1.516 E(BOND)=70.332 E(ANGL)=52.057 | | E(DIHE)=1.834 E(IMPR)=2.806 E(VDW )=31.847 E(ELEC)=95.520 | | E(HARM)=23.001 E(CDIH)=1.084 E(NCS )=0.000 E(NOE )=1.667 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11842.409 E(kin)=1371.610 temperature=93.812 | | Etotal =-13214.019 grad(E)=14.081 E(BOND)=643.705 E(ANGL)=490.829 | | E(DIHE)=655.089 E(IMPR)=111.734 E(VDW )=788.266 E(ELEC)=-16345.626 | | E(HARM)=423.447 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=14.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=378.515 E(kin)=182.745 temperature=12.499 | | Etotal =276.323 grad(E)=2.045 E(BOND)=80.068 E(ANGL)=65.915 | | E(DIHE)=2.533 E(IMPR)=9.183 E(VDW )=35.117 E(ELEC)=105.239 | | E(HARM)=130.685 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=1.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11739.605 E(kin)=1529.395 temperature=104.604 | | Etotal =-13269.000 grad(E)=13.394 E(BOND)=629.725 E(ANGL)=462.851 | | E(DIHE)=660.451 E(IMPR)=120.292 E(VDW )=751.682 E(ELEC)=-16361.780 | | E(HARM)=449.198 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=16.158 | | 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)=-11765.912 E(kin)=1461.578 temperature=99.966 | | Etotal =-13227.490 grad(E)=14.263 E(BOND)=645.249 E(ANGL)=496.525 | | E(DIHE)=656.340 E(IMPR)=115.787 E(VDW )=786.295 E(ELEC)=-16378.454 | | E(HARM)=433.221 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=13.919 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.216 E(kin)=84.105 temperature=5.752 | | Etotal =81.715 grad(E)=1.264 E(BOND)=62.631 E(ANGL)=36.418 | | E(DIHE)=2.265 E(IMPR)=2.016 E(VDW )=26.873 E(ELEC)=31.958 | | E(HARM)=14.859 E(CDIH)=0.443 E(NCS )=0.000 E(NOE )=1.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11816.910 E(kin)=1401.599 temperature=95.864 | | Etotal =-13218.509 grad(E)=14.142 E(BOND)=644.220 E(ANGL)=492.728 | | E(DIHE)=655.506 E(IMPR)=113.085 E(VDW )=787.609 E(ELEC)=-16356.568 | | E(HARM)=426.705 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=14.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=311.294 E(kin)=162.544 temperature=11.117 | | Etotal =230.584 grad(E)=1.824 E(BOND)=74.713 E(ANGL)=57.843 | | E(DIHE)=2.517 E(IMPR)=7.824 E(VDW )=32.615 E(ELEC)=89.238 | | E(HARM)=107.147 E(CDIH)=1.071 E(NCS )=0.000 E(NOE )=1.833 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11782.155 E(kin)=1404.595 temperature=96.069 | | Etotal =-13186.749 grad(E)=14.781 E(BOND)=676.561 E(ANGL)=493.335 | | E(DIHE)=662.642 E(IMPR)=112.107 E(VDW )=799.623 E(ELEC)=-16385.941 | | E(HARM)=434.959 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=16.302 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11761.069 E(kin)=1468.037 temperature=100.408 | | Etotal =-13229.106 grad(E)=14.302 E(BOND)=643.348 E(ANGL)=488.864 | | E(DIHE)=664.523 E(IMPR)=116.636 E(VDW )=785.884 E(ELEC)=-16393.996 | | E(HARM)=446.115 E(CDIH)=3.304 E(NCS )=0.000 E(NOE )=16.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.581 E(kin)=60.161 temperature=4.115 | | Etotal =57.278 grad(E)=0.760 E(BOND)=43.560 E(ANGL)=22.792 | | E(DIHE)=1.174 E(IMPR)=3.313 E(VDW )=17.239 E(ELEC)=16.914 | | E(HARM)=6.135 E(CDIH)=0.723 E(NCS )=0.000 E(NOE )=1.702 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11802.950 E(kin)=1418.209 temperature=97.000 | | Etotal =-13221.159 grad(E)=14.182 E(BOND)=644.002 E(ANGL)=491.762 | | E(DIHE)=657.760 E(IMPR)=113.973 E(VDW )=787.178 E(ELEC)=-16365.925 | | E(HARM)=431.558 E(CDIH)=3.691 E(NCS )=0.000 E(NOE )=14.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=270.744 E(kin)=146.792 temperature=10.040 | | Etotal =201.787 grad(E)=1.626 E(BOND)=68.272 E(ANGL)=51.401 | | E(DIHE)=4.510 E(IMPR)=7.143 E(VDW )=29.540 E(ELEC)=79.415 | | E(HARM)=93.222 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=1.967 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46158 19.51550 20.00257 velocity [A/ps] : 0.00904 -0.00746 0.00541 ang. mom. [amu A/ps] : 60463.99164 109483.70878 75567.99174 kin. ener. [Kcal/mol] : 0.04888 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46158 19.51550 20.00257 velocity [A/ps] : 0.02146 0.02467 0.01946 ang. mom. [amu A/ps] : -66967.84794 48252.74145 51900.95491 kin. ener. [Kcal/mol] : 0.42433 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46158 19.51550 20.00257 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)=-10679.335 E(kin)=2942.373 temperature=201.246 | | Etotal =-13621.708 grad(E)=14.528 E(BOND)=676.561 E(ANGL)=493.335 | | E(DIHE)=662.642 E(IMPR)=112.107 E(VDW )=799.623 E(ELEC)=-16385.941 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=16.302 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8770.721 E(kin)=2762.826 temperature=188.966 | | Etotal =-11533.546 grad(E)=23.499 E(BOND)=1234.641 E(ANGL)=872.284 | | E(DIHE)=670.023 E(IMPR)=129.298 E(VDW )=728.886 E(ELEC)=-16057.102 | | E(HARM)=866.067 E(CDIH)=5.244 E(NCS )=0.000 E(NOE )=17.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9519.167 E(kin)=2612.257 temperature=178.668 | | Etotal =-12131.424 grad(E)=21.395 E(BOND)=1058.794 E(ANGL)=768.905 | | E(DIHE)=666.283 E(IMPR)=119.622 E(VDW )=824.417 E(ELEC)=-16278.944 | | E(HARM)=686.344 E(CDIH)=5.786 E(NCS )=0.000 E(NOE )=17.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=622.301 E(kin)=182.929 temperature=12.512 | | Etotal =521.163 grad(E)=1.804 E(BOND)=104.609 E(ANGL)=87.440 | | E(DIHE)=3.550 E(IMPR)=4.928 E(VDW )=51.626 E(ELEC)=125.086 | | E(HARM)=291.583 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=1.315 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8869.559 E(kin)=2926.174 temperature=200.138 | | Etotal =-11795.733 grad(E)=23.575 E(BOND)=1103.884 E(ANGL)=929.491 | | E(DIHE)=663.773 E(IMPR)=131.962 E(VDW )=895.031 E(ELEC)=-16313.195 | | E(HARM)=767.789 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=20.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8764.201 E(kin)=2945.621 temperature=201.468 | | Etotal =-11709.822 grad(E)=22.954 E(BOND)=1156.515 E(ANGL)=860.616 | | E(DIHE)=665.687 E(IMPR)=126.013 E(VDW )=784.485 E(ELEC)=-16138.619 | | E(HARM)=813.103 E(CDIH)=5.493 E(NCS )=0.000 E(NOE )=16.885 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.067 E(kin)=99.612 temperature=6.813 | | Etotal =115.356 grad(E)=0.906 E(BOND)=67.989 E(ANGL)=55.980 | | E(DIHE)=1.764 E(IMPR)=3.030 E(VDW )=52.362 E(ELEC)=92.532 | | E(HARM)=27.051 E(CDIH)=1.479 E(NCS )=0.000 E(NOE )=1.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9141.684 E(kin)=2778.939 temperature=190.068 | | Etotal =-11920.623 grad(E)=22.174 E(BOND)=1107.655 E(ANGL)=814.761 | | E(DIHE)=665.985 E(IMPR)=122.818 E(VDW )=804.451 E(ELEC)=-16208.782 | | E(HARM)=749.724 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=17.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=580.884 E(kin)=222.431 temperature=15.213 | | Etotal =432.315 grad(E)=1.627 E(BOND)=100.847 E(ANGL)=86.559 | | E(DIHE)=2.819 E(IMPR)=5.190 E(VDW )=55.697 E(ELEC)=130.488 | | E(HARM)=216.548 E(CDIH)=1.762 E(NCS )=0.000 E(NOE )=1.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475630 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8850.613 E(kin)=2950.663 temperature=201.813 | | Etotal =-11801.277 grad(E)=22.508 E(BOND)=1160.337 E(ANGL)=814.353 | | E(DIHE)=660.445 E(IMPR)=132.101 E(VDW )=782.345 E(ELEC)=-16174.745 | | E(HARM)=798.762 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=20.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8874.735 E(kin)=2921.106 temperature=199.792 | | Etotal =-11795.841 grad(E)=22.698 E(BOND)=1142.008 E(ANGL)=840.437 | | E(DIHE)=664.032 E(IMPR)=122.302 E(VDW )=855.438 E(ELEC)=-16220.015 | | E(HARM)=774.076 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=19.845 | | 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)=18.365 E(kin)=78.137 temperature=5.344 | | Etotal =77.701 grad(E)=0.808 E(BOND)=57.751 E(ANGL)=40.485 | | E(DIHE)=3.165 E(IMPR)=4.792 E(VDW )=42.742 E(ELEC)=54.933 | | E(HARM)=17.129 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=2.302 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9052.701 E(kin)=2826.328 temperature=193.309 | | Etotal =-11879.029 grad(E)=22.349 E(BOND)=1119.106 E(ANGL)=823.320 | | E(DIHE)=665.334 E(IMPR)=122.646 E(VDW )=821.446 E(ELEC)=-16212.526 | | E(HARM)=757.841 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=18.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=490.815 E(kin)=198.772 temperature=13.595 | | Etotal =360.652 grad(E)=1.429 E(BOND)=90.300 E(ANGL)=75.418 | | E(DIHE)=3.079 E(IMPR)=5.067 E(VDW )=57.051 E(ELEC)=111.289 | | E(HARM)=177.459 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=2.148 | | 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 475455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8957.527 E(kin)=2993.146 temperature=204.719 | | Etotal =-11950.673 grad(E)=21.964 E(BOND)=1130.551 E(ANGL)=778.424 | | E(DIHE)=662.937 E(IMPR)=116.435 E(VDW )=834.559 E(ELEC)=-16244.065 | | E(HARM)=751.206 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=14.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8881.606 E(kin)=2943.553 temperature=201.327 | | Etotal =-11825.159 grad(E)=22.696 E(BOND)=1143.351 E(ANGL)=831.133 | | E(DIHE)=663.974 E(IMPR)=129.008 E(VDW )=815.113 E(ELEC)=-16223.189 | | E(HARM)=792.723 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=17.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.064 E(kin)=59.381 temperature=4.061 | | Etotal =71.886 grad(E)=0.609 E(BOND)=42.634 E(ANGL)=36.303 | | E(DIHE)=2.419 E(IMPR)=5.144 E(VDW )=29.354 E(ELEC)=47.090 | | E(HARM)=25.378 E(CDIH)=1.470 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 200 steps ----------------------------- | E(kin)+E(total)=-9009.927 E(kin)=2855.634 temperature=195.314 | | Etotal =-11865.562 grad(E)=22.436 E(BOND)=1125.167 E(ANGL)=825.273 | | E(DIHE)=664.994 E(IMPR)=124.236 E(VDW )=819.863 E(ELEC)=-16215.192 | | E(HARM)=766.562 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=17.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=431.764 E(kin)=181.909 temperature=12.442 | | Etotal =315.259 grad(E)=1.283 E(BOND)=81.732 E(ANGL)=67.873 | | E(DIHE)=2.987 E(IMPR)=5.784 E(VDW )=51.614 E(ELEC)=99.321 | | E(HARM)=154.945 E(CDIH)=1.701 E(NCS )=0.000 E(NOE )=2.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46068 19.51662 20.00314 velocity [A/ps] : -0.01605 -0.02126 -0.01051 ang. mom. [amu A/ps] : 6221.69468 22500.68498 101737.34401 kin. ener. [Kcal/mol] : 0.24038 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46068 19.51662 20.00314 velocity [A/ps] : -0.04372 0.01518 -0.01857 ang. mom. [amu A/ps] : 83795.08068 -46061.27633 148397.22699 kin. ener. [Kcal/mol] : 0.72892 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46068 19.51662 20.00314 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)=-8155.606 E(kin)=4546.273 temperature=310.946 | | Etotal =-12701.879 grad(E)=21.558 E(BOND)=1130.551 E(ANGL)=778.424 | | E(DIHE)=662.937 E(IMPR)=116.435 E(VDW )=834.559 E(ELEC)=-16244.065 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=14.206 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5781.950 E(kin)=4232.314 temperature=289.473 | | Etotal =-10014.264 grad(E)=29.630 E(BOND)=1749.427 E(ANGL)=1211.747 | | E(DIHE)=668.883 E(IMPR)=140.526 E(VDW )=715.145 E(ELEC)=-15752.121 | | E(HARM)=1228.854 E(CDIH)=5.309 E(NCS )=0.000 E(NOE )=17.965 | | 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)=-6780.843 E(kin)=3995.345 temperature=273.265 | | Etotal =-10776.188 grad(E)=27.382 E(BOND)=1522.062 E(ANGL)=1091.862 | | E(DIHE)=666.555 E(IMPR)=127.632 E(VDW )=846.958 E(ELEC)=-16021.689 | | E(HARM)=968.056 E(CDIH)=6.352 E(NCS )=0.000 E(NOE )=16.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=803.215 E(kin)=218.232 temperature=14.926 | | Etotal =710.443 grad(E)=1.814 E(BOND)=127.442 E(ANGL)=107.853 | | E(DIHE)=2.835 E(IMPR)=9.061 E(VDW )=82.140 E(ELEC)=181.695 | | E(HARM)=414.702 E(CDIH)=1.531 E(NCS )=0.000 E(NOE )=1.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5850.346 E(kin)=4420.630 temperature=302.353 | | Etotal =-10270.976 grad(E)=29.611 E(BOND)=1655.947 E(ANGL)=1280.407 | | E(DIHE)=664.489 E(IMPR)=137.190 E(VDW )=964.315 E(ELEC)=-16126.696 | | E(HARM)=1125.501 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=23.249 | | 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)=-5781.864 E(kin)=4403.842 temperature=301.205 | | Etotal =-10185.706 grad(E)=29.060 E(BOND)=1665.545 E(ANGL)=1207.724 | | E(DIHE)=667.345 E(IMPR)=141.748 E(VDW )=787.983 E(ELEC)=-15847.465 | | E(HARM)=1162.872 E(CDIH)=7.265 E(NCS )=0.000 E(NOE )=21.277 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.078 E(kin)=102.581 temperature=7.016 | | Etotal =108.043 grad(E)=0.973 E(BOND)=71.874 E(ANGL)=65.073 | | E(DIHE)=2.618 E(IMPR)=3.450 E(VDW )=77.677 E(ELEC)=120.376 | | E(HARM)=20.750 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=2.316 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6281.354 E(kin)=4199.594 temperature=287.235 | | Etotal =-10480.947 grad(E)=28.221 E(BOND)=1593.804 E(ANGL)=1149.793 | | E(DIHE)=666.950 E(IMPR)=134.690 E(VDW )=817.470 E(ELEC)=-15934.577 | | E(HARM)=1065.464 E(CDIH)=6.808 E(NCS )=0.000 E(NOE )=18.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=756.594 E(kin)=266.067 temperature=18.198 | | Etotal =587.681 grad(E)=1.680 E(BOND)=125.899 E(ANGL)=106.252 | | E(DIHE)=2.757 E(IMPR)=9.840 E(VDW )=85.205 E(ELEC)=177.032 | | E(HARM)=309.342 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=3.392 | | 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 476337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5890.196 E(kin)=4304.962 temperature=294.442 | | Etotal =-10195.159 grad(E)=28.800 E(BOND)=1690.105 E(ANGL)=1192.612 | | E(DIHE)=664.990 E(IMPR)=136.350 E(VDW )=804.801 E(ELEC)=-15828.371 | | E(HARM)=1114.691 E(CDIH)=6.530 E(NCS )=0.000 E(NOE )=23.133 | | 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)=-5925.601 E(kin)=4388.092 temperature=300.128 | | Etotal =-10313.694 grad(E)=28.796 E(BOND)=1640.933 E(ANGL)=1190.760 | | E(DIHE)=662.766 E(IMPR)=130.553 E(VDW )=852.449 E(ELEC)=-15899.412 | | E(HARM)=1079.612 E(CDIH)=7.319 E(NCS )=0.000 E(NOE )=21.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.072 E(kin)=84.443 temperature=5.776 | | Etotal =85.992 grad(E)=0.662 E(BOND)=63.483 E(ANGL)=56.249 | | E(DIHE)=1.055 E(IMPR)=4.039 E(VDW )=74.105 E(ELEC)=99.740 | | E(HARM)=20.539 E(CDIH)=1.848 E(NCS )=0.000 E(NOE )=3.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6162.769 E(kin)=4262.427 temperature=291.533 | | Etotal =-10425.196 grad(E)=28.413 E(BOND)=1609.513 E(ANGL)=1163.449 | | E(DIHE)=665.555 E(IMPR)=133.311 E(VDW )=829.130 E(ELEC)=-15922.855 | | E(HARM)=1070.180 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=19.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=640.400 E(kin)=239.723 temperature=16.396 | | Etotal =488.802 grad(E)=1.450 E(BOND)=111.373 E(ANGL)=94.625 | | E(DIHE)=3.054 E(IMPR)=8.590 E(VDW )=83.320 E(ELEC)=156.475 | | E(HARM)=252.943 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=3.760 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5993.284 E(kin)=4507.467 temperature=308.292 | | Etotal =-10500.752 grad(E)=27.924 E(BOND)=1563.913 E(ANGL)=1152.643 | | E(DIHE)=673.587 E(IMPR)=132.391 E(VDW )=864.687 E(ELEC)=-16000.072 | | E(HARM)=1089.458 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=16.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5912.339 E(kin)=4409.200 temperature=301.571 | | Etotal =-10321.538 grad(E)=28.795 E(BOND)=1641.005 E(ANGL)=1182.334 | | E(DIHE)=668.605 E(IMPR)=138.911 E(VDW )=828.854 E(ELEC)=-15949.363 | | E(HARM)=1141.151 E(CDIH)=6.593 E(NCS )=0.000 E(NOE )=20.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.174 E(kin)=65.870 temperature=4.505 | | Etotal =81.861 grad(E)=0.637 E(BOND)=68.710 E(ANGL)=38.421 | | E(DIHE)=2.410 E(IMPR)=1.970 E(VDW )=17.937 E(ELEC)=77.399 | | E(HARM)=24.401 E(CDIH)=1.500 E(NCS )=0.000 E(NOE )=2.755 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6100.162 E(kin)=4299.120 temperature=294.042 | | Etotal =-10399.282 grad(E)=28.508 E(BOND)=1617.386 E(ANGL)=1168.170 | | E(DIHE)=666.318 E(IMPR)=134.711 E(VDW )=829.061 E(ELEC)=-15929.482 | | E(HARM)=1087.923 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=19.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=565.426 E(kin)=219.600 temperature=15.020 | | Etotal =427.651 grad(E)=1.306 E(BOND)=103.292 E(ANGL)=84.566 | | E(DIHE)=3.193 E(IMPR)=7.886 E(VDW )=72.713 E(ELEC)=141.395 | | E(HARM)=221.536 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=3.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.45773 19.51225 20.00926 velocity [A/ps] : 0.01146 -0.01495 0.07537 ang. mom. [amu A/ps] :-107187.26595-101527.55784 7224.99697 kin. ener. [Kcal/mol] : 1.76862 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.45773 19.51225 20.00926 velocity [A/ps] : 0.04154 0.01074 0.01425 ang. mom. [amu A/ps] :-117200.33288 61746.32895 -2609.94221 kin. ener. [Kcal/mol] : 0.59898 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.45773 19.51225 20.00926 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)=-5801.209 E(kin)=5789.001 temperature=395.944 | | Etotal =-11590.209 grad(E)=27.431 E(BOND)=1563.913 E(ANGL)=1152.643 | | E(DIHE)=673.587 E(IMPR)=132.391 E(VDW )=864.687 E(ELEC)=-16000.072 | | E(HARM)=0.000 E(CDIH)=6.253 E(NCS )=0.000 E(NOE )=16.389 | | 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 476253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2839.968 E(kin)=5682.660 temperature=388.671 | | Etotal =-8522.628 grad(E)=34.423 E(BOND)=2299.269 E(ANGL)=1519.934 | | E(DIHE)=667.620 E(IMPR)=156.073 E(VDW )=681.730 E(ELEC)=-15497.443 | | E(HARM)=1618.077 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=23.629 | | 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)=-4105.404 E(kin)=5362.739 temperature=366.789 | | Etotal =-9468.143 grad(E)=32.159 E(BOND)=1980.088 E(ANGL)=1436.321 | | E(DIHE)=670.199 E(IMPR)=145.426 E(VDW )=799.799 E(ELEC)=-15765.696 | | E(HARM)=1231.618 E(CDIH)=8.482 E(NCS )=0.000 E(NOE )=25.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=982.928 E(kin)=228.662 temperature=15.640 | | Etotal =870.567 grad(E)=1.608 E(BOND)=153.155 E(ANGL)=114.314 | | E(DIHE)=3.555 E(IMPR)=8.308 E(VDW )=88.938 E(ELEC)=205.650 | | E(HARM)=541.717 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476544 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2923.076 E(kin)=5859.710 temperature=400.780 | | Etotal =-8782.787 grad(E)=34.288 E(BOND)=2174.328 E(ANGL)=1624.600 | | E(DIHE)=664.836 E(IMPR)=147.800 E(VDW )=905.958 E(ELEC)=-15860.553 | | E(HARM)=1517.075 E(CDIH)=15.452 E(NCS )=0.000 E(NOE )=27.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2868.989 E(kin)=5866.559 temperature=401.249 | | Etotal =-8735.548 grad(E)=34.041 E(BOND)=2168.834 E(ANGL)=1548.652 | | E(DIHE)=663.107 E(IMPR)=153.059 E(VDW )=792.148 E(ELEC)=-15592.705 | | E(HARM)=1494.114 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=27.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.881 E(kin)=74.173 temperature=5.073 | | Etotal =81.812 grad(E)=0.507 E(BOND)=82.570 E(ANGL)=44.881 | | E(DIHE)=4.717 E(IMPR)=4.865 E(VDW )=59.212 E(ELEC)=104.956 | | E(HARM)=33.334 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=3.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3487.196 E(kin)=5614.649 temperature=384.019 | | Etotal =-9101.845 grad(E)=33.100 E(BOND)=2074.461 E(ANGL)=1492.486 | | E(DIHE)=666.653 E(IMPR)=149.242 E(VDW )=795.974 E(ELEC)=-15679.201 | | E(HARM)=1362.866 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=26.393 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=930.618 E(kin)=303.896 temperature=20.785 | | Etotal =718.654 grad(E)=1.519 E(BOND)=155.059 E(ANGL)=103.419 | | E(DIHE)=5.479 E(IMPR)=7.804 E(VDW )=75.648 E(ELEC)=184.757 | | E(HARM)=405.598 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=3.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2963.895 E(kin)=5844.644 temperature=399.750 | | Etotal =-8808.539 grad(E)=34.121 E(BOND)=2154.873 E(ANGL)=1544.086 | | E(DIHE)=662.802 E(IMPR)=155.317 E(VDW )=795.990 E(ELEC)=-15598.745 | | E(HARM)=1443.374 E(CDIH)=6.712 E(NCS )=0.000 E(NOE )=27.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.003 E(kin)=5854.939 temperature=400.454 | | Etotal =-8826.942 grad(E)=33.765 E(BOND)=2143.976 E(ANGL)=1546.557 | | E(DIHE)=661.197 E(IMPR)=149.442 E(VDW )=828.737 E(ELEC)=-15647.664 | | E(HARM)=1457.012 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=25.934 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.473 E(kin)=60.224 temperature=4.119 | | Etotal =59.789 grad(E)=0.357 E(BOND)=63.528 E(ANGL)=28.993 | | E(DIHE)=2.943 E(IMPR)=5.590 E(VDW )=51.173 E(ELEC)=82.252 | | E(HARM)=32.725 E(CDIH)=3.635 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3315.465 E(kin)=5694.746 temperature=389.497 | | Etotal =-9010.211 grad(E)=33.322 E(BOND)=2097.632 E(ANGL)=1510.510 | | E(DIHE)=664.834 E(IMPR)=149.309 E(VDW )=806.895 E(ELEC)=-15668.688 | | E(HARM)=1394.248 E(CDIH)=8.809 E(NCS )=0.000 E(NOE )=26.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=797.862 E(kin)=274.970 temperature=18.807 | | Etotal =601.909 grad(E)=1.296 E(BOND)=135.823 E(ANGL)=89.779 | | E(DIHE)=5.433 E(IMPR)=7.144 E(VDW )=70.189 E(ELEC)=158.849 | | E(HARM)=334.664 E(CDIH)=3.014 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476742 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2958.773 E(kin)=5939.544 temperature=406.241 | | Etotal =-8898.318 grad(E)=32.922 E(BOND)=2018.982 E(ANGL)=1534.395 | | E(DIHE)=673.627 E(IMPR)=152.956 E(VDW )=811.204 E(ELEC)=-15528.333 | | E(HARM)=1399.305 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=29.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2963.962 E(kin)=5847.578 temperature=399.950 | | Etotal =-8811.540 grad(E)=33.751 E(BOND)=2124.305 E(ANGL)=1555.728 | | E(DIHE)=670.693 E(IMPR)=155.464 E(VDW )=771.760 E(ELEC)=-15569.470 | | E(HARM)=1447.522 E(CDIH)=9.134 E(NCS )=0.000 E(NOE )=23.325 | | 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)=16.509 E(kin)=58.610 temperature=4.009 | | Etotal =58.375 grad(E)=0.422 E(BOND)=69.700 E(ANGL)=39.099 | | E(DIHE)=5.449 E(IMPR)=5.210 E(VDW )=21.573 E(ELEC)=48.331 | | E(HARM)=31.176 E(CDIH)=3.319 E(NCS )=0.000 E(NOE )=3.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3227.589 E(kin)=5732.954 temperature=392.111 | | Etotal =-8960.543 grad(E)=33.429 E(BOND)=2104.300 E(ANGL)=1521.814 | | E(DIHE)=666.299 E(IMPR)=150.848 E(VDW )=798.111 E(ELEC)=-15643.884 | | E(HARM)=1407.566 E(CDIH)=8.891 E(NCS )=0.000 E(NOE )=25.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=707.582 E(kin)=248.887 temperature=17.023 | | Etotal =529.125 grad(E)=1.157 E(BOND)=123.223 E(ANGL)=82.527 | | E(DIHE)=6.000 E(IMPR)=7.223 E(VDW )=63.582 E(ELEC)=146.132 | | E(HARM)=291.162 E(CDIH)=3.096 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.45687 19.51851 20.00591 velocity [A/ps] : -0.03918 -0.01210 -0.02911 ang. mom. [amu A/ps] : 157551.57085 -63394.17375-144761.35132 kin. ener. [Kcal/mol] : 0.74105 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1925 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.45687 19.51851 20.00591 velocity [A/ps] : -0.00424 -0.02781 0.02441 ang. mom. [amu A/ps] : 22905.98478 79445.23106-100512.97458 kin. ener. [Kcal/mol] : 0.40652 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.45687 19.51851 20.00591 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)=-2952.407 E(kin)=7345.215 temperature=502.383 | | Etotal =-10297.622 grad(E)=32.404 E(BOND)=2018.982 E(ANGL)=1534.395 | | E(DIHE)=673.627 E(IMPR)=152.956 E(VDW )=811.204 E(ELEC)=-15528.333 | | E(HARM)=0.000 E(CDIH)=10.394 E(NCS )=0.000 E(NOE )=29.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=173.121 E(kin)=7157.242 temperature=489.526 | | Etotal =-6984.121 grad(E)=38.431 E(BOND)=2761.729 E(ANGL)=1897.529 | | E(DIHE)=672.599 E(IMPR)=167.527 E(VDW )=615.815 E(ELEC)=-15073.994 | | E(HARM)=1932.701 E(CDIH)=7.517 E(NCS )=0.000 E(NOE )=34.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1199.089 E(kin)=6795.816 temperature=464.806 | | Etotal =-7994.905 grad(E)=36.536 E(BOND)=2455.892 E(ANGL)=1812.060 | | E(DIHE)=675.283 E(IMPR)=161.405 E(VDW )=778.214 E(ELEC)=-15394.952 | | E(HARM)=1474.949 E(CDIH)=10.248 E(NCS )=0.000 E(NOE )=31.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1071.340 E(kin)=259.835 temperature=17.772 | | Etotal =975.806 grad(E)=1.547 E(BOND)=157.985 E(ANGL)=130.399 | | E(DIHE)=2.485 E(IMPR)=10.286 E(VDW )=104.446 E(ELEC)=192.818 | | E(HARM)=652.908 E(CDIH)=3.233 E(NCS )=0.000 E(NOE )=9.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=163.291 E(kin)=7324.802 temperature=500.986 | | Etotal =-7161.511 grad(E)=38.530 E(BOND)=2662.830 E(ANGL)=2036.368 | | E(DIHE)=674.793 E(IMPR)=174.146 E(VDW )=822.252 E(ELEC)=-15376.581 | | E(HARM)=1809.517 E(CDIH)=11.225 E(NCS )=0.000 E(NOE )=23.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=211.488 E(kin)=7316.751 temperature=500.436 | | Etotal =-7105.263 grad(E)=38.348 E(BOND)=2668.424 E(ANGL)=1961.629 | | E(DIHE)=673.309 E(IMPR)=172.287 E(VDW )=713.977 E(ELEC)=-15130.374 | | E(HARM)=1792.907 E(CDIH)=13.866 E(NCS )=0.000 E(NOE )=28.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.351 E(kin)=93.896 temperature=6.422 | | Etotal =103.015 grad(E)=0.676 E(BOND)=87.207 E(ANGL)=57.646 | | E(DIHE)=2.535 E(IMPR)=4.571 E(VDW )=87.264 E(ELEC)=129.852 | | E(HARM)=48.551 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=5.612 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-493.800 E(kin)=7056.284 temperature=482.621 | | Etotal =-7550.084 grad(E)=37.442 E(BOND)=2562.158 E(ANGL)=1886.844 | | E(DIHE)=674.296 E(IMPR)=166.846 E(VDW )=746.095 E(ELEC)=-15262.663 | | E(HARM)=1633.928 E(CDIH)=12.057 E(NCS )=0.000 E(NOE )=30.354 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1035.519 E(kin)=325.590 temperature=22.269 | | Etotal =824.178 grad(E)=1.499 E(BOND)=166.056 E(ANGL)=125.524 | | E(DIHE)=2.697 E(IMPR)=9.641 E(VDW )=101.457 E(ELEC)=210.999 | | E(HARM)=489.487 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=7.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=67.809 E(kin)=7275.366 temperature=497.605 | | Etotal =-7207.557 grad(E)=38.360 E(BOND)=2676.892 E(ANGL)=1961.552 | | E(DIHE)=676.717 E(IMPR)=179.129 E(VDW )=768.056 E(ELEC)=-15252.789 | | E(HARM)=1737.649 E(CDIH)=7.489 E(NCS )=0.000 E(NOE )=37.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=105.473 E(kin)=7324.528 temperature=500.968 | | Etotal =-7219.055 grad(E)=38.245 E(BOND)=2636.310 E(ANGL)=1921.091 | | E(DIHE)=669.536 E(IMPR)=163.911 E(VDW )=803.538 E(ELEC)=-15196.494 | | E(HARM)=1741.811 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=28.291 | | 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)=23.885 E(kin)=69.705 temperature=4.768 | | Etotal =70.070 grad(E)=0.520 E(BOND)=65.689 E(ANGL)=47.378 | | E(DIHE)=3.027 E(IMPR)=8.472 E(VDW )=24.229 E(ELEC)=69.243 | | E(HARM)=29.430 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=5.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-294.043 E(kin)=7145.698 temperature=488.737 | | Etotal =-7439.741 grad(E)=37.710 E(BOND)=2586.875 E(ANGL)=1898.260 | | E(DIHE)=672.709 E(IMPR)=165.868 E(VDW )=765.243 E(ELEC)=-15240.607 | | E(HARM)=1669.889 E(CDIH)=12.355 E(NCS )=0.000 E(NOE )=29.666 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=891.551 E(kin)=297.123 temperature=20.322 | | Etotal =691.979 grad(E)=1.316 E(BOND)=145.063 E(ANGL)=107.298 | | E(DIHE)=3.597 E(IMPR)=9.371 E(VDW )=88.268 E(ELEC)=179.587 | | E(HARM)=403.245 E(CDIH)=5.389 E(NCS )=0.000 E(NOE )=7.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-21.811 E(kin)=7446.159 temperature=509.287 | | Etotal =-7467.969 grad(E)=37.409 E(BOND)=2587.665 E(ANGL)=1887.414 | | E(DIHE)=679.748 E(IMPR)=174.932 E(VDW )=763.105 E(ELEC)=-15284.952 | | E(HARM)=1682.846 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=33.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=37.746 E(kin)=7329.007 temperature=501.274 | | Etotal =-7291.262 grad(E)=38.167 E(BOND)=2638.487 E(ANGL)=1933.685 | | E(DIHE)=680.766 E(IMPR)=182.751 E(VDW )=742.475 E(ELEC)=-15237.792 | | E(HARM)=1720.711 E(CDIH)=11.367 E(NCS )=0.000 E(NOE )=36.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.786 E(kin)=58.344 temperature=3.991 | | Etotal =70.957 grad(E)=0.447 E(BOND)=76.377 E(ANGL)=45.019 | | E(DIHE)=3.525 E(IMPR)=5.559 E(VDW )=28.134 E(ELEC)=61.311 | | E(HARM)=12.487 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-211.096 E(kin)=7191.526 temperature=491.871 | | Etotal =-7402.621 grad(E)=37.824 E(BOND)=2599.778 E(ANGL)=1907.116 | | E(DIHE)=674.723 E(IMPR)=170.089 E(VDW )=759.551 E(ELEC)=-15239.903 | | E(HARM)=1682.595 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=31.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=785.540 E(kin)=270.856 temperature=18.525 | | Etotal =603.753 grad(E)=1.178 E(BOND)=133.193 E(ANGL)=96.833 | | E(DIHE)=4.998 E(IMPR)=11.271 E(VDW )=78.349 E(ELEC)=158.524 | | E(HARM)=349.969 E(CDIH)=4.907 E(NCS )=0.000 E(NOE )=7.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.01602 -0.01422 0.02335 ang. mom. [amu A/ps] : -86512.52689-271499.20845 183251.39042 kin. ener. [Kcal/mol] : 0.29422 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: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4905 SELRPN: 0 atoms have been selected out of 4905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.06108 -0.02781 0.02090 ang. mom. [amu A/ps] : 336488.80693 441395.14503 -48602.85361 kin. ener. [Kcal/mol] : 1.44830 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 476813 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)=-467.128 E(kin)=7324.191 temperature=500.945 | | Etotal =-7791.319 grad(E)=36.930 E(BOND)=2587.665 E(ANGL)=1887.414 | | E(DIHE)=2039.244 E(IMPR)=174.932 E(VDW )=763.105 E(ELEC)=-15284.952 | | E(HARM)=0.000 E(CDIH)=7.984 E(NCS )=0.000 E(NOE )=33.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-299.806 E(kin)=7399.964 temperature=506.127 | | Etotal =-7699.770 grad(E)=36.877 E(BOND)=2421.425 E(ANGL)=2082.252 | | E(DIHE)=1755.679 E(IMPR)=183.074 E(VDW )=535.709 E(ELEC)=-14734.050 | | E(HARM)=0.000 E(CDIH)=16.938 E(NCS )=0.000 E(NOE )=39.202 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-326.540 E(kin)=7291.474 temperature=498.707 | | Etotal =-7618.014 grad(E)=37.103 E(BOND)=2498.772 E(ANGL)=2021.581 | | E(DIHE)=1861.823 E(IMPR)=188.161 E(VDW )=717.002 E(ELEC)=-14953.185 | | E(HARM)=0.000 E(CDIH)=13.909 E(NCS )=0.000 E(NOE )=33.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.238 E(kin)=88.759 temperature=6.071 | | Etotal =122.859 grad(E)=0.345 E(BOND)=52.636 E(ANGL)=51.517 | | E(DIHE)=70.755 E(IMPR)=6.466 E(VDW )=113.108 E(ELEC)=181.486 | | E(HARM)=0.000 E(CDIH)=4.203 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 | ------------------------------------------------------------------------------- NBONDS: found 477250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-506.106 E(kin)=7288.098 temperature=498.476 | | Etotal =-7794.204 grad(E)=37.135 E(BOND)=2459.126 E(ANGL)=2156.899 | | E(DIHE)=1621.555 E(IMPR)=222.071 E(VDW )=486.647 E(ELEC)=-14788.365 | | E(HARM)=0.000 E(CDIH)=13.199 E(NCS )=0.000 E(NOE )=34.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-434.878 E(kin)=7334.687 temperature=501.663 | | Etotal =-7769.565 grad(E)=36.876 E(BOND)=2447.242 E(ANGL)=2142.407 | | E(DIHE)=1669.442 E(IMPR)=207.684 E(VDW )=465.367 E(ELEC)=-14745.795 | | E(HARM)=0.000 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=30.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.085 E(kin)=58.339 temperature=3.990 | | Etotal =80.212 grad(E)=0.279 E(BOND)=67.662 E(ANGL)=47.429 | | E(DIHE)=37.183 E(IMPR)=9.800 E(VDW )=27.199 E(ELEC)=67.002 | | E(HARM)=0.000 E(CDIH)=3.654 E(NCS )=0.000 E(NOE )=5.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-380.709 E(kin)=7313.080 temperature=500.185 | | Etotal =-7693.790 grad(E)=36.990 E(BOND)=2473.007 E(ANGL)=2081.994 | | E(DIHE)=1765.633 E(IMPR)=197.922 E(VDW )=591.184 E(ELEC)=-14849.490 | | E(HARM)=0.000 E(CDIH)=13.704 E(NCS )=0.000 E(NOE )=32.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=105.547 E(kin)=78.152 temperature=5.345 | | Etotal =128.476 grad(E)=0.334 E(BOND)=65.865 E(ANGL)=78.112 | | E(DIHE)=111.566 E(IMPR)=12.815 E(VDW )=150.321 E(ELEC)=171.656 | | E(HARM)=0.000 E(CDIH)=3.943 E(NCS )=0.000 E(NOE )=4.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 479954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483008 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-696.779 E(kin)=7340.613 temperature=502.068 | | Etotal =-8037.391 grad(E)=36.644 E(BOND)=2354.052 E(ANGL)=2119.256 | | E(DIHE)=1621.841 E(IMPR)=225.898 E(VDW )=650.526 E(ELEC)=-15064.851 | | E(HARM)=0.000 E(CDIH)=14.082 E(NCS )=0.000 E(NOE )=41.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-607.648 E(kin)=7334.884 temperature=501.676 | | Etotal =-7942.533 grad(E)=36.631 E(BOND)=2439.313 E(ANGL)=2132.894 | | E(DIHE)=1620.350 E(IMPR)=228.810 E(VDW )=581.330 E(ELEC)=-15000.527 | | E(HARM)=0.000 E(CDIH)=15.414 E(NCS )=0.000 E(NOE )=39.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.979 E(kin)=56.165 temperature=3.841 | | Etotal =75.488 grad(E)=0.301 E(BOND)=50.893 E(ANGL)=38.791 | | E(DIHE)=10.971 E(IMPR)=2.828 E(VDW )=67.012 E(ELEC)=98.971 | | E(HARM)=0.000 E(CDIH)=5.155 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-456.356 E(kin)=7320.348 temperature=500.682 | | Etotal =-7776.704 grad(E)=36.870 E(BOND)=2461.776 E(ANGL)=2098.960 | | E(DIHE)=1717.205 E(IMPR)=208.218 E(VDW )=587.900 E(ELEC)=-14899.836 | | E(HARM)=0.000 E(CDIH)=14.274 E(NCS )=0.000 E(NOE )=34.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.125 E(kin)=72.311 temperature=4.946 | | Etotal =163.258 grad(E)=0.365 E(BOND)=63.307 E(ANGL)=71.728 | | E(DIHE)=114.143 E(IMPR)=18.004 E(VDW )=128.774 E(ELEC)=167.267 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=5.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 483974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487490 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-945.901 E(kin)=7263.423 temperature=496.788 | | Etotal =-8209.324 grad(E)=36.304 E(BOND)=2426.634 E(ANGL)=2058.840 | | E(DIHE)=1557.449 E(IMPR)=242.185 E(VDW )=653.452 E(ELEC)=-15203.020 | | E(HARM)=0.000 E(CDIH)=22.823 E(NCS )=0.000 E(NOE )=32.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-838.943 E(kin)=7339.482 temperature=501.991 | | Etotal =-8178.425 grad(E)=36.356 E(BOND)=2412.838 E(ANGL)=2099.583 | | E(DIHE)=1592.206 E(IMPR)=230.241 E(VDW )=627.846 E(ELEC)=-15196.688 | | E(HARM)=0.000 E(CDIH)=17.565 E(NCS )=0.000 E(NOE )=37.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.555 E(kin)=56.549 temperature=3.868 | | Etotal =107.228 grad(E)=0.290 E(BOND)=53.120 E(ANGL)=40.778 | | E(DIHE)=25.253 E(IMPR)=7.450 E(VDW )=21.763 E(ELEC)=62.584 | | E(HARM)=0.000 E(CDIH)=4.033 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-552.002 E(kin)=7325.132 temperature=501.009 | | Etotal =-7877.134 grad(E)=36.741 E(BOND)=2449.541 E(ANGL)=2099.116 | | E(DIHE)=1685.955 E(IMPR)=213.724 E(VDW )=597.886 E(ELEC)=-14974.049 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=35.595 | | 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 200 steps ----------------------- | E(kin)+E(total)=211.802 E(kin)=69.208 temperature=4.734 | | Etotal =230.484 grad(E)=0.413 E(BOND)=64.500 E(ANGL)=65.380 | | E(DIHE)=113.404 E(IMPR)=18.653 E(VDW )=113.379 E(ELEC)=196.177 | | E(HARM)=0.000 E(CDIH)=4.583 E(NCS )=0.000 E(NOE )=5.416 | | 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 488395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1079.675 E(kin)=7354.037 temperature=502.986 | | Etotal =-8433.713 grad(E)=35.929 E(BOND)=2392.940 E(ANGL)=2102.440 | | E(DIHE)=1542.530 E(IMPR)=257.672 E(VDW )=541.615 E(ELEC)=-15326.963 | | E(HARM)=0.000 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=41.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-992.072 E(kin)=7327.625 temperature=501.180 | | Etotal =-8319.697 grad(E)=36.186 E(BOND)=2379.647 E(ANGL)=2140.705 | | E(DIHE)=1537.893 E(IMPR)=243.997 E(VDW )=605.333 E(ELEC)=-15280.257 | | E(HARM)=0.000 E(CDIH)=17.771 E(NCS )=0.000 E(NOE )=35.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.294 E(kin)=45.463 temperature=3.109 | | Etotal =76.248 grad(E)=0.256 E(BOND)=42.428 E(ANGL)=37.866 | | E(DIHE)=5.867 E(IMPR)=14.277 E(VDW )=28.051 E(ELEC)=64.379 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=3.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-640.016 E(kin)=7325.630 temperature=501.043 | | Etotal =-7965.647 grad(E)=36.630 E(BOND)=2435.562 E(ANGL)=2107.434 | | E(DIHE)=1656.343 E(IMPR)=219.779 E(VDW )=599.376 E(ELEC)=-15035.290 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=35.519 | | 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 250 steps ----------------------- | E(kin)+E(total)=259.910 E(kin)=65.163 temperature=4.457 | | Etotal =273.860 grad(E)=0.446 E(BOND)=66.857 E(ANGL)=63.112 | | E(DIHE)=117.486 E(IMPR)=21.581 E(VDW )=102.225 E(ELEC)=215.916 | | E(HARM)=0.000 E(CDIH)=4.463 E(NCS )=0.000 E(NOE )=5.148 | | 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 493387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1308.310 E(kin)=7216.689 temperature=493.592 | | Etotal =-8524.999 grad(E)=36.292 E(BOND)=2439.321 E(ANGL)=2063.905 | | E(DIHE)=1553.162 E(IMPR)=235.699 E(VDW )=592.552 E(ELEC)=-15458.103 | | E(HARM)=0.000 E(CDIH)=12.725 E(NCS )=0.000 E(NOE )=35.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1218.144 E(kin)=7337.116 temperature=501.829 | | Etotal =-8555.260 grad(E)=35.908 E(BOND)=2354.678 E(ANGL)=2120.458 | | E(DIHE)=1545.220 E(IMPR)=248.403 E(VDW )=523.690 E(ELEC)=-15401.562 | | E(HARM)=0.000 E(CDIH)=16.694 E(NCS )=0.000 E(NOE )=37.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=69.467 E(kin)=50.726 temperature=3.469 | | Etotal =74.164 grad(E)=0.358 E(BOND)=45.933 E(ANGL)=42.666 | | E(DIHE)=4.196 E(IMPR)=5.329 E(VDW )=31.706 E(ELEC)=60.212 | | E(HARM)=0.000 E(CDIH)=3.628 E(NCS )=0.000 E(NOE )=4.945 | | E(COUP)=0.000 E(CARB)=0.000 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)=-736.371 E(kin)=7327.545 temperature=501.174 | | Etotal =-8063.916 grad(E)=36.510 E(BOND)=2422.082 E(ANGL)=2109.605 | | E(DIHE)=1637.822 E(IMPR)=224.549 E(VDW )=586.761 E(ELEC)=-15096.336 | | E(HARM)=0.000 E(CDIH)=15.809 E(NCS )=0.000 E(NOE )=35.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=321.745 E(kin)=63.132 temperature=4.318 | | Etotal =334.215 grad(E)=0.509 E(BOND)=70.606 E(ANGL)=60.384 | | E(DIHE)=114.980 E(IMPR)=22.509 E(VDW )=98.344 E(ELEC)=241.011 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=5.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 499476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1419.922 E(kin)=7370.027 temperature=504.080 | | Etotal =-8789.949 grad(E)=35.368 E(BOND)=2284.771 E(ANGL)=2107.508 | | E(DIHE)=1549.919 E(IMPR)=237.837 E(VDW )=563.637 E(ELEC)=-15585.291 | | E(HARM)=0.000 E(CDIH)=18.347 E(NCS )=0.000 E(NOE )=33.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1325.999 E(kin)=7325.944 temperature=501.065 | | Etotal =-8651.943 grad(E)=35.788 E(BOND)=2340.840 E(ANGL)=2111.178 | | E(DIHE)=1555.308 E(IMPR)=241.763 E(VDW )=604.544 E(ELEC)=-15554.560 | | E(HARM)=0.000 E(CDIH)=16.786 E(NCS )=0.000 E(NOE )=32.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.368 E(kin)=45.611 temperature=3.120 | | Etotal =70.545 grad(E)=0.385 E(BOND)=41.668 E(ANGL)=48.240 | | E(DIHE)=7.554 E(IMPR)=9.086 E(VDW )=22.390 E(ELEC)=43.789 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=4.126 | | E(COUP)=0.000 E(CARB)=0.000 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)=-820.603 E(kin)=7327.316 temperature=501.158 | | Etotal =-8147.919 grad(E)=36.407 E(BOND)=2410.476 E(ANGL)=2109.829 | | E(DIHE)=1626.035 E(IMPR)=227.008 E(VDW )=589.302 E(ELEC)=-15161.796 | | E(HARM)=0.000 E(CDIH)=15.948 E(NCS )=0.000 E(NOE )=35.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=362.727 E(kin)=60.941 temperature=4.168 | | Etotal =372.550 grad(E)=0.554 E(BOND)=73.002 E(ANGL)=58.805 | | E(DIHE)=110.334 E(IMPR)=21.962 E(VDW )=91.652 E(ELEC)=275.269 | | E(HARM)=0.000 E(CDIH)=4.332 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 506994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1495.354 E(kin)=7239.332 temperature=495.141 | | Etotal =-8734.686 grad(E)=36.343 E(BOND)=2419.820 E(ANGL)=2116.044 | | E(DIHE)=1535.114 E(IMPR)=226.245 E(VDW )=431.737 E(ELEC)=-15537.918 | | E(HARM)=0.000 E(CDIH)=22.277 E(NCS )=0.000 E(NOE )=51.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1478.674 E(kin)=7319.326 temperature=500.612 | | Etotal =-8798.000 grad(E)=35.612 E(BOND)=2319.309 E(ANGL)=2076.703 | | E(DIHE)=1552.314 E(IMPR)=233.540 E(VDW )=471.080 E(ELEC)=-15508.928 | | E(HARM)=0.000 E(CDIH)=19.461 E(NCS )=0.000 E(NOE )=38.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.442 E(kin)=48.680 temperature=3.330 | | Etotal =51.291 grad(E)=0.402 E(BOND)=43.404 E(ANGL)=39.425 | | E(DIHE)=8.029 E(IMPR)=5.574 E(VDW )=36.245 E(ELEC)=31.966 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=5.653 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-902.862 E(kin)=7326.317 temperature=501.090 | | Etotal =-8229.180 grad(E)=36.308 E(BOND)=2399.080 E(ANGL)=2105.688 | | E(DIHE)=1616.820 E(IMPR)=227.825 E(VDW )=574.524 E(ELEC)=-15205.188 | | E(HARM)=0.000 E(CDIH)=16.387 E(NCS )=0.000 E(NOE )=35.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=403.186 E(kin)=59.605 temperature=4.077 | | Etotal =409.873 grad(E)=0.599 E(BOND)=76.208 E(ANGL)=57.794 | | E(DIHE)=106.087 E(IMPR)=20.751 E(VDW )=95.095 E(ELEC)=282.150 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=5.344 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 513533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1593.899 E(kin)=7298.535 temperature=499.190 | | Etotal =-8892.434 grad(E)=36.031 E(BOND)=2286.383 E(ANGL)=2126.998 | | E(DIHE)=1531.951 E(IMPR)=219.003 E(VDW )=540.831 E(ELEC)=-15646.309 | | E(HARM)=0.000 E(CDIH)=20.957 E(NCS )=0.000 E(NOE )=27.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1541.748 E(kin)=7324.264 temperature=500.950 | | Etotal =-8866.012 grad(E)=35.511 E(BOND)=2312.032 E(ANGL)=2058.545 | | E(DIHE)=1522.841 E(IMPR)=234.126 E(VDW )=505.604 E(ELEC)=-15557.199 | | E(HARM)=0.000 E(CDIH)=17.043 E(NCS )=0.000 E(NOE )=40.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.655 E(kin)=41.192 temperature=2.817 | | Etotal =54.647 grad(E)=0.424 E(BOND)=33.715 E(ANGL)=35.895 | | E(DIHE)=5.910 E(IMPR)=7.259 E(VDW )=30.719 E(ELEC)=48.750 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=7.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-973.850 E(kin)=7326.089 temperature=501.075 | | Etotal =-8299.939 grad(E)=36.219 E(BOND)=2389.408 E(ANGL)=2100.450 | | E(DIHE)=1606.377 E(IMPR)=228.525 E(VDW )=566.866 E(ELEC)=-15244.300 | | E(HARM)=0.000 E(CDIH)=16.460 E(NCS )=0.000 E(NOE )=36.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=430.009 E(kin)=57.853 temperature=3.957 | | Etotal =435.564 grad(E)=0.633 E(BOND)=77.698 E(ANGL)=57.721 | | E(DIHE)=104.308 E(IMPR)=19.812 E(VDW )=92.802 E(ELEC)=288.558 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=5.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 522000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1629.194 E(kin)=7149.544 temperature=489.000 | | Etotal =-8778.738 grad(E)=36.315 E(BOND)=2342.212 E(ANGL)=2172.929 | | E(DIHE)=1553.583 E(IMPR)=228.991 E(VDW )=508.130 E(ELEC)=-15651.989 | | E(HARM)=0.000 E(CDIH)=23.029 E(NCS )=0.000 E(NOE )=44.376 | | 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)=-1628.582 E(kin)=7311.644 temperature=500.087 | | Etotal =-8940.226 grad(E)=35.433 E(BOND)=2309.426 E(ANGL)=2061.329 | | E(DIHE)=1533.836 E(IMPR)=230.061 E(VDW )=566.607 E(ELEC)=-15695.286 | | E(HARM)=0.000 E(CDIH)=19.530 E(NCS )=0.000 E(NOE )=34.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.025 E(kin)=52.594 temperature=3.597 | | Etotal =58.911 grad(E)=0.504 E(BOND)=35.106 E(ANGL)=43.830 | | E(DIHE)=12.423 E(IMPR)=7.291 E(VDW )=18.668 E(ELEC)=29.686 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=5.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1039.323 E(kin)=7324.645 temperature=500.976 | | Etotal =-8363.967 grad(E)=36.140 E(BOND)=2381.410 E(ANGL)=2096.538 | | E(DIHE)=1599.123 E(IMPR)=228.678 E(VDW )=566.840 E(ELEC)=-15289.399 | | E(HARM)=0.000 E(CDIH)=16.767 E(NCS )=0.000 E(NOE )=36.074 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=452.811 E(kin)=57.512 temperature=3.934 | | Etotal =456.058 grad(E)=0.665 E(BOND)=78.309 E(ANGL)=57.692 | | E(DIHE)=101.396 E(IMPR)=18.942 E(VDW )=88.237 E(ELEC)=305.503 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=5.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 529671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1684.964 E(kin)=7336.538 temperature=501.789 | | Etotal =-9021.502 grad(E)=35.515 E(BOND)=2254.056 E(ANGL)=2086.396 | | E(DIHE)=1498.495 E(IMPR)=245.566 E(VDW )=502.471 E(ELEC)=-15660.987 | | E(HARM)=0.000 E(CDIH)=19.643 E(NCS )=0.000 E(NOE )=32.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1624.638 E(kin)=7321.139 temperature=500.736 | | Etotal =-8945.777 grad(E)=35.422 E(BOND)=2300.203 E(ANGL)=2092.349 | | E(DIHE)=1526.699 E(IMPR)=240.207 E(VDW )=497.270 E(ELEC)=-15652.836 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=32.878 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.618 E(kin)=52.619 temperature=3.599 | | Etotal =75.121 grad(E)=0.478 E(BOND)=36.545 E(ANGL)=42.540 | | E(DIHE)=11.704 E(IMPR)=9.269 E(VDW )=12.024 E(ELEC)=25.085 | | E(HARM)=0.000 E(CDIH)=4.423 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1092.533 E(kin)=7324.326 temperature=500.954 | | Etotal =-8416.859 grad(E)=36.075 E(BOND)=2374.027 E(ANGL)=2096.157 | | E(DIHE)=1592.539 E(IMPR)=229.727 E(VDW )=560.516 E(ELEC)=-15322.439 | | E(HARM)=0.000 E(CDIH)=16.830 E(NCS )=0.000 E(NOE )=35.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=463.583 E(kin)=57.094 temperature=3.905 | | Etotal =466.443 grad(E)=0.682 E(BOND)=79.001 E(ANGL)=56.496 | | E(DIHE)=98.957 E(IMPR)=18.574 E(VDW )=86.552 E(ELEC)=309.549 | | E(HARM)=0.000 E(CDIH)=4.428 E(NCS )=0.000 E(NOE )=5.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1758.221 E(kin)=7315.730 temperature=500.366 | | Etotal =-9073.951 grad(E)=35.339 E(BOND)=2325.772 E(ANGL)=2072.414 | | E(DIHE)=1500.527 E(IMPR)=251.984 E(VDW )=493.909 E(ELEC)=-15778.326 | | E(HARM)=0.000 E(CDIH)=16.107 E(NCS )=0.000 E(NOE )=43.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1678.435 E(kin)=7318.011 temperature=500.522 | | Etotal =-8996.446 grad(E)=35.388 E(BOND)=2293.481 E(ANGL)=2081.030 | | E(DIHE)=1510.681 E(IMPR)=255.344 E(VDW )=485.338 E(ELEC)=-15677.490 | | E(HARM)=0.000 E(CDIH)=18.400 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.701 E(kin)=65.202 temperature=4.460 | | Etotal =88.462 grad(E)=0.335 E(BOND)=34.347 E(ANGL)=39.602 | | E(DIHE)=8.191 E(IMPR)=9.408 E(VDW )=16.009 E(ELEC)=73.597 | | E(HARM)=0.000 E(CDIH)=5.742 E(NCS )=0.000 E(NOE )=6.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1141.358 E(kin)=7323.800 temperature=500.918 | | Etotal =-8465.158 grad(E)=36.018 E(BOND)=2367.315 E(ANGL)=2094.897 | | E(DIHE)=1585.718 E(IMPR)=231.861 E(VDW )=554.251 E(ELEC)=-15352.026 | | E(HARM)=0.000 E(CDIH)=16.960 E(NCS )=0.000 E(NOE )=35.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=472.790 E(kin)=57.839 temperature=3.956 | | Etotal =475.133 grad(E)=0.687 E(BOND)=79.467 E(ANGL)=55.443 | | E(DIHE)=97.436 E(IMPR)=19.332 E(VDW )=85.557 E(ELEC)=312.917 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=6.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1895.935 E(kin)=7358.716 temperature=503.306 | | Etotal =-9254.651 grad(E)=34.739 E(BOND)=2246.229 E(ANGL)=2020.920 | | E(DIHE)=1528.608 E(IMPR)=227.625 E(VDW )=523.210 E(ELEC)=-15838.002 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=23.636 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1857.504 E(kin)=7327.918 temperature=501.200 | | Etotal =-9185.423 grad(E)=35.163 E(BOND)=2276.832 E(ANGL)=2041.880 | | E(DIHE)=1525.199 E(IMPR)=235.755 E(VDW )=511.610 E(ELEC)=-15824.287 | | E(HARM)=0.000 E(CDIH)=17.566 E(NCS )=0.000 E(NOE )=30.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.980 E(kin)=35.863 temperature=2.453 | | Etotal =55.008 grad(E)=0.306 E(BOND)=28.733 E(ANGL)=31.419 | | E(DIHE)=16.165 E(IMPR)=8.881 E(VDW )=20.180 E(ELEC)=56.112 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=6.039 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1196.447 E(kin)=7324.116 temperature=500.940 | | Etotal =-8520.563 grad(E)=35.952 E(BOND)=2360.355 E(ANGL)=2090.819 | | E(DIHE)=1581.063 E(IMPR)=232.161 E(VDW )=550.971 E(ELEC)=-15388.354 | | E(HARM)=0.000 E(CDIH)=17.007 E(NCS )=0.000 E(NOE )=35.416 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=492.918 E(kin)=56.464 temperature=3.862 | | Etotal =495.434 grad(E)=0.703 E(BOND)=80.462 E(ANGL)=55.794 | | E(DIHE)=95.098 E(IMPR)=18.765 E(VDW )=83.171 E(ELEC)=326.287 | | E(HARM)=0.000 E(CDIH)=4.540 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 | ------------------------------------------------------------------------------- NBONDS: found 555436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1996.565 E(kin)=7293.111 temperature=498.819 | | Etotal =-9289.676 grad(E)=34.939 E(BOND)=2276.737 E(ANGL)=2082.090 | | E(DIHE)=1485.248 E(IMPR)=230.746 E(VDW )=444.031 E(ELEC)=-15852.508 | | E(HARM)=0.000 E(CDIH)=13.898 E(NCS )=0.000 E(NOE )=30.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1966.950 E(kin)=7321.063 temperature=500.731 | | Etotal =-9288.013 grad(E)=35.018 E(BOND)=2269.835 E(ANGL)=2054.262 | | E(DIHE)=1498.803 E(IMPR)=219.384 E(VDW )=468.909 E(ELEC)=-15846.190 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=30.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.426 E(kin)=43.512 temperature=2.976 | | Etotal =61.023 grad(E)=0.318 E(BOND)=39.980 E(ANGL)=29.828 | | E(DIHE)=12.301 E(IMPR)=5.997 E(VDW )=17.926 E(ELEC)=35.762 | | E(HARM)=0.000 E(CDIH)=4.964 E(NCS )=0.000 E(NOE )=4.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1251.483 E(kin)=7323.898 temperature=500.925 | | Etotal =-8575.381 grad(E)=35.885 E(BOND)=2353.889 E(ANGL)=2088.207 | | E(DIHE)=1575.187 E(IMPR)=231.248 E(VDW )=545.109 E(ELEC)=-15421.057 | | E(HARM)=0.000 E(CDIH)=16.961 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=514.947 E(kin)=55.644 temperature=3.806 | | Etotal =516.965 grad(E)=0.724 E(BOND)=81.666 E(ANGL)=55.162 | | E(DIHE)=94.113 E(IMPR)=18.449 E(VDW )=83.023 E(ELEC)=335.936 | | E(HARM)=0.000 E(CDIH)=4.575 E(NCS )=0.000 E(NOE )=6.211 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 563366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2027.885 E(kin)=7386.901 temperature=505.234 | | Etotal =-9414.786 grad(E)=34.693 E(BOND)=2233.925 E(ANGL)=2044.613 | | E(DIHE)=1498.419 E(IMPR)=228.457 E(VDW )=450.965 E(ELEC)=-15900.393 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=24.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.193 E(kin)=7316.517 temperature=500.420 | | Etotal =-9304.710 grad(E)=35.060 E(BOND)=2261.248 E(ANGL)=2048.863 | | E(DIHE)=1494.343 E(IMPR)=227.251 E(VDW )=438.731 E(ELEC)=-15819.542 | | E(HARM)=0.000 E(CDIH)=14.107 E(NCS )=0.000 E(NOE )=30.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.862 E(kin)=40.413 temperature=2.764 | | Etotal =45.667 grad(E)=0.285 E(BOND)=37.263 E(ANGL)=32.970 | | E(DIHE)=9.876 E(IMPR)=10.503 E(VDW )=21.850 E(ELEC)=49.896 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=2.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1300.597 E(kin)=7323.406 temperature=500.891 | | Etotal =-8624.003 grad(E)=35.830 E(BOND)=2347.713 E(ANGL)=2085.584 | | E(DIHE)=1569.797 E(IMPR)=230.982 E(VDW )=538.017 E(ELEC)=-15447.622 | | E(HARM)=0.000 E(CDIH)=16.771 E(NCS )=0.000 E(NOE )=34.755 | | 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 750 steps ----------------------- | E(kin)+E(total)=530.363 E(kin)=54.792 temperature=3.748 | | Etotal =531.670 grad(E)=0.733 E(BOND)=82.772 E(ANGL)=54.852 | | E(DIHE)=93.167 E(IMPR)=18.057 E(VDW )=84.672 E(ELEC)=339.670 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=6.148 | | 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 570525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2019.165 E(kin)=7333.012 temperature=501.548 | | Etotal =-9352.177 grad(E)=34.707 E(BOND)=2229.517 E(ANGL)=2015.394 | | E(DIHE)=1477.272 E(IMPR)=247.247 E(VDW )=347.444 E(ELEC)=-15714.255 | | E(HARM)=0.000 E(CDIH)=16.543 E(NCS )=0.000 E(NOE )=28.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2047.420 E(kin)=7307.565 temperature=499.808 | | Etotal =-9354.984 grad(E)=35.007 E(BOND)=2250.864 E(ANGL)=2023.613 | | E(DIHE)=1478.873 E(IMPR)=230.714 E(VDW )=382.150 E(ELEC)=-15763.654 | | E(HARM)=0.000 E(CDIH)=17.673 E(NCS )=0.000 E(NOE )=24.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.102 E(kin)=42.958 temperature=2.938 | | Etotal =47.347 grad(E)=0.235 E(BOND)=34.956 E(ANGL)=32.135 | | E(DIHE)=11.501 E(IMPR)=6.238 E(VDW )=46.281 E(ELEC)=82.679 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=4.375 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1347.273 E(kin)=7322.416 temperature=500.823 | | Etotal =-8669.689 grad(E)=35.779 E(BOND)=2341.660 E(ANGL)=2081.711 | | E(DIHE)=1564.114 E(IMPR)=230.965 E(VDW )=528.276 E(ELEC)=-15467.374 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=34.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=544.449 E(kin)=54.264 temperature=3.711 | | Etotal =544.476 grad(E)=0.740 E(BOND)=83.958 E(ANGL)=55.770 | | E(DIHE)=92.899 E(IMPR)=17.553 E(VDW )=90.987 E(ELEC)=338.296 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580762 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1937.942 E(kin)=7329.570 temperature=501.313 | | Etotal =-9267.512 grad(E)=35.198 E(BOND)=2278.519 E(ANGL)=2033.719 | | E(DIHE)=1486.064 E(IMPR)=259.759 E(VDW )=504.368 E(ELEC)=-15866.369 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=21.448 | | 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)=-2016.157 E(kin)=7301.007 temperature=499.359 | | Etotal =-9317.164 grad(E)=35.117 E(BOND)=2262.384 E(ANGL)=2033.167 | | E(DIHE)=1482.255 E(IMPR)=242.972 E(VDW )=373.325 E(ELEC)=-15758.573 | | E(HARM)=0.000 E(CDIH)=17.274 E(NCS )=0.000 E(NOE )=30.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.680 E(kin)=32.076 temperature=2.194 | | Etotal =49.148 grad(E)=0.222 E(BOND)=34.704 E(ANGL)=33.121 | | E(DIHE)=13.335 E(IMPR)=7.789 E(VDW )=74.446 E(ELEC)=74.242 | | E(HARM)=0.000 E(CDIH)=3.640 E(NCS )=0.000 E(NOE )=4.344 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1386.619 E(kin)=7321.157 temperature=500.737 | | Etotal =-8707.776 grad(E)=35.740 E(BOND)=2336.997 E(ANGL)=2078.856 | | E(DIHE)=1559.299 E(IMPR)=231.671 E(VDW )=519.161 E(ELEC)=-15484.504 | | E(HARM)=0.000 E(CDIH)=16.853 E(NCS )=0.000 E(NOE )=33.891 | | 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 850 steps ----------------------- | E(kin)+E(total)=551.183 E(kin)=53.453 temperature=3.656 | | Etotal =549.880 grad(E)=0.736 E(BOND)=83.983 E(ANGL)=55.878 | | E(DIHE)=92.217 E(IMPR)=17.364 E(VDW )=97.195 E(ELEC)=335.755 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=6.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2019.591 E(kin)=7298.297 temperature=499.174 | | Etotal =-9317.888 grad(E)=35.367 E(BOND)=2293.403 E(ANGL)=2028.133 | | E(DIHE)=1476.094 E(IMPR)=237.112 E(VDW )=432.159 E(ELEC)=-15832.763 | | E(HARM)=0.000 E(CDIH)=18.881 E(NCS )=0.000 E(NOE )=29.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1988.195 E(kin)=7321.052 temperature=500.730 | | Etotal =-9309.246 grad(E)=35.169 E(BOND)=2275.097 E(ANGL)=2030.541 | | E(DIHE)=1488.322 E(IMPR)=256.376 E(VDW )=418.877 E(ELEC)=-15820.922 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=24.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.471 E(kin)=40.243 temperature=2.752 | | Etotal =41.818 grad(E)=0.232 E(BOND)=30.000 E(ANGL)=34.198 | | E(DIHE)=13.236 E(IMPR)=8.631 E(VDW )=39.909 E(ELEC)=55.567 | | E(HARM)=0.000 E(CDIH)=5.473 E(NCS )=0.000 E(NOE )=4.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1420.040 E(kin)=7321.151 temperature=500.737 | | Etotal =-8741.191 grad(E)=35.708 E(BOND)=2333.558 E(ANGL)=2076.172 | | E(DIHE)=1555.356 E(IMPR)=233.044 E(VDW )=513.590 E(ELEC)=-15503.194 | | E(HARM)=0.000 E(CDIH)=16.932 E(NCS )=0.000 E(NOE )=33.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=553.121 E(kin)=52.806 temperature=3.612 | | Etotal =551.949 grad(E)=0.729 E(BOND)=83.141 E(ANGL)=56.003 | | E(DIHE)=91.135 E(IMPR)=17.915 E(VDW )=97.664 E(ELEC)=335.527 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=6.757 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2016.964 E(kin)=7295.407 temperature=498.976 | | Etotal =-9312.370 grad(E)=35.087 E(BOND)=2228.993 E(ANGL)=2062.962 | | E(DIHE)=1492.632 E(IMPR)=255.213 E(VDW )=412.055 E(ELEC)=-15809.414 | | E(HARM)=0.000 E(CDIH)=14.594 E(NCS )=0.000 E(NOE )=30.595 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2000.630 E(kin)=7309.219 temperature=499.921 | | Etotal =-9309.849 grad(E)=35.091 E(BOND)=2265.901 E(ANGL)=2051.266 | | E(DIHE)=1489.320 E(IMPR)=248.783 E(VDW )=395.719 E(ELEC)=-15804.641 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=29.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.717 E(kin)=45.660 temperature=3.123 | | Etotal =60.287 grad(E)=0.190 E(BOND)=28.229 E(ANGL)=24.431 | | E(DIHE)=8.383 E(IMPR)=8.403 E(VDW )=26.248 E(ELEC)=65.026 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=4.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1450.597 E(kin)=7320.523 temperature=500.694 | | Etotal =-8771.120 grad(E)=35.676 E(BOND)=2329.997 E(ANGL)=2074.861 | | E(DIHE)=1551.880 E(IMPR)=233.872 E(VDW )=507.386 E(ELEC)=-15519.059 | | E(HARM)=0.000 E(CDIH)=16.781 E(NCS )=0.000 E(NOE )=33.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=553.858 E(kin)=52.522 temperature=3.592 | | Etotal =552.204 grad(E)=0.724 E(BOND)=82.576 E(ANGL)=55.078 | | E(DIHE)=89.942 E(IMPR)=17.892 E(VDW )=98.819 E(ELEC)=333.776 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=6.720 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 591266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593540 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2118.204 E(kin)=7328.503 temperature=501.240 | | Etotal =-9446.708 grad(E)=35.271 E(BOND)=2226.145 E(ANGL)=2036.543 | | E(DIHE)=1486.950 E(IMPR)=246.607 E(VDW )=308.467 E(ELEC)=-15792.476 | | E(HARM)=0.000 E(CDIH)=10.550 E(NCS )=0.000 E(NOE )=30.506 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2018.309 E(kin)=7325.129 temperature=501.009 | | Etotal =-9343.438 grad(E)=35.128 E(BOND)=2271.881 E(ANGL)=2045.002 | | E(DIHE)=1484.231 E(IMPR)=244.300 E(VDW )=370.320 E(ELEC)=-15803.696 | | E(HARM)=0.000 E(CDIH)=18.566 E(NCS )=0.000 E(NOE )=25.959 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.229 E(kin)=51.689 temperature=3.535 | | Etotal =80.763 grad(E)=0.207 E(BOND)=37.899 E(ANGL)=23.042 | | E(DIHE)=7.494 E(IMPR)=6.272 E(VDW )=37.107 E(ELEC)=59.726 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=6.952 | | 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 1000 steps ----------------------------- | E(kin)+E(total)=-1478.983 E(kin)=7320.753 temperature=500.710 | | Etotal =-8799.736 grad(E)=35.648 E(BOND)=2327.091 E(ANGL)=2073.368 | | E(DIHE)=1548.498 E(IMPR)=234.394 E(VDW )=500.533 E(ELEC)=-15533.291 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=32.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=553.965 E(kin)=52.490 temperature=3.590 | | Etotal =552.781 grad(E)=0.718 E(BOND)=81.915 E(ANGL)=54.321 | | E(DIHE)=88.912 E(IMPR)=17.642 E(VDW )=101.184 E(ELEC)=331.456 | | E(HARM)=0.000 E(CDIH)=4.693 E(NCS )=0.000 E(NOE )=6.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2030.669 E(kin)=7266.556 temperature=497.003 | | Etotal =-9297.225 grad(E)=35.313 E(BOND)=2257.100 E(ANGL)=2022.400 | | E(DIHE)=1480.989 E(IMPR)=238.917 E(VDW )=256.068 E(ELEC)=-15609.836 | | E(HARM)=0.000 E(CDIH)=25.132 E(NCS )=0.000 E(NOE )=32.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2069.237 E(kin)=7297.109 temperature=499.092 | | Etotal =-9366.345 grad(E)=35.143 E(BOND)=2270.126 E(ANGL)=2047.146 | | E(DIHE)=1491.409 E(IMPR)=250.166 E(VDW )=270.750 E(ELEC)=-15739.146 | | E(HARM)=0.000 E(CDIH)=16.822 E(NCS )=0.000 E(NOE )=26.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.719 E(kin)=34.355 temperature=2.350 | | Etotal =56.302 grad(E)=0.209 E(BOND)=37.558 E(ANGL)=29.376 | | E(DIHE)=10.154 E(IMPR)=8.363 E(VDW )=36.558 E(ELEC)=57.001 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=4.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1507.090 E(kin)=7319.627 temperature=500.633 | | Etotal =-8826.718 grad(E)=35.624 E(BOND)=2324.379 E(ANGL)=2072.119 | | E(DIHE)=1545.779 E(IMPR)=235.145 E(VDW )=489.591 E(ELEC)=-15543.094 | | E(HARM)=0.000 E(CDIH)=16.868 E(NCS )=0.000 E(NOE )=32.496 | | 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 1050 steps ----------------------- | E(kin)+E(total)=555.141 E(kin)=52.015 temperature=3.558 | | Etotal =552.926 grad(E)=0.710 E(BOND)=81.270 E(ANGL)=53.690 | | E(DIHE)=87.645 E(IMPR)=17.636 E(VDW )=110.494 E(ELEC)=326.662 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=6.954 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 596039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2142.136 E(kin)=7395.930 temperature=505.851 | | Etotal =-9538.066 grad(E)=35.021 E(BOND)=2221.750 E(ANGL)=1956.729 | | E(DIHE)=1516.531 E(IMPR)=227.783 E(VDW )=284.705 E(ELEC)=-15790.214 | | E(HARM)=0.000 E(CDIH)=16.524 E(NCS )=0.000 E(NOE )=28.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2082.348 E(kin)=7326.949 temperature=501.133 | | Etotal =-9409.296 grad(E)=35.136 E(BOND)=2276.434 E(ANGL)=1981.579 | | E(DIHE)=1501.789 E(IMPR)=241.499 E(VDW )=270.887 E(ELEC)=-15727.185 | | E(HARM)=0.000 E(CDIH)=17.396 E(NCS )=0.000 E(NOE )=28.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.582 E(kin)=38.256 temperature=2.617 | | Etotal =54.112 grad(E)=0.173 E(BOND)=38.637 E(ANGL)=41.585 | | E(DIHE)=9.413 E(IMPR)=6.903 E(VDW )=20.817 E(ELEC)=62.342 | | E(HARM)=0.000 E(CDIH)=3.260 E(NCS )=0.000 E(NOE )=4.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1533.238 E(kin)=7319.960 temperature=500.655 | | Etotal =-8853.198 grad(E)=35.602 E(BOND)=2322.199 E(ANGL)=2068.004 | | E(DIHE)=1543.780 E(IMPR)=235.433 E(VDW )=479.649 E(ELEC)=-15551.461 | | E(HARM)=0.000 E(CDIH)=16.892 E(NCS )=0.000 E(NOE )=32.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=555.517 E(kin)=51.492 temperature=3.522 | | Etotal =553.796 grad(E)=0.702 E(BOND)=80.450 E(ANGL)=56.443 | | E(DIHE)=86.142 E(IMPR)=17.344 E(VDW )=117.256 E(ELEC)=321.721 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2051.646 E(kin)=7283.844 temperature=498.185 | | Etotal =-9335.490 grad(E)=34.769 E(BOND)=2264.036 E(ANGL)=2000.961 | | E(DIHE)=1505.135 E(IMPR)=236.203 E(VDW )=351.840 E(ELEC)=-15740.232 | | E(HARM)=0.000 E(CDIH)=17.271 E(NCS )=0.000 E(NOE )=29.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2139.986 E(kin)=7295.044 temperature=498.951 | | Etotal =-9435.030 grad(E)=35.080 E(BOND)=2273.702 E(ANGL)=1973.734 | | E(DIHE)=1518.931 E(IMPR)=235.252 E(VDW )=281.909 E(ELEC)=-15767.223 | | E(HARM)=0.000 E(CDIH)=16.452 E(NCS )=0.000 E(NOE )=32.212 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.977 E(kin)=52.884 temperature=3.617 | | Etotal =94.978 grad(E)=0.297 E(BOND)=37.496 E(ANGL)=29.923 | | E(DIHE)=12.009 E(IMPR)=4.748 E(VDW )=27.327 E(ELEC)=90.169 | | E(HARM)=0.000 E(CDIH)=3.803 E(NCS )=0.000 E(NOE )=2.448 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1559.619 E(kin)=7318.877 temperature=500.581 | | Etotal =-8878.495 grad(E)=35.579 E(BOND)=2320.091 E(ANGL)=2063.905 | | E(DIHE)=1542.700 E(IMPR)=235.426 E(VDW )=471.052 E(ELEC)=-15560.842 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=32.301 | | 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 1150 steps ----------------------- | E(kin)+E(total)=557.432 E(kin)=51.803 temperature=3.543 | | Etotal =554.821 grad(E)=0.698 E(BOND)=79.685 E(ANGL)=58.786 | | E(DIHE)=84.438 E(IMPR)=16.992 E(VDW )=121.695 E(ELEC)=318.267 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=6.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2035.442 E(kin)=7351.106 temperature=502.786 | | Etotal =-9386.548 grad(E)=34.692 E(BOND)=2228.370 E(ANGL)=2038.575 | | E(DIHE)=1484.147 E(IMPR)=234.718 E(VDW )=233.859 E(ELEC)=-15649.175 | | E(HARM)=0.000 E(CDIH)=17.825 E(NCS )=0.000 E(NOE )=25.133 | | 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)=-1978.516 E(kin)=7310.987 temperature=500.042 | | Etotal =-9289.503 grad(E)=35.217 E(BOND)=2279.138 E(ANGL)=2023.029 | | E(DIHE)=1491.300 E(IMPR)=235.778 E(VDW )=306.108 E(ELEC)=-15671.484 | | E(HARM)=0.000 E(CDIH)=16.423 E(NCS )=0.000 E(NOE )=30.204 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.620 E(kin)=62.400 temperature=4.268 | | Etotal =69.730 grad(E)=0.390 E(BOND)=45.490 E(ANGL)=43.522 | | E(DIHE)=9.844 E(IMPR)=2.700 E(VDW )=28.692 E(ELEC)=46.307 | | E(HARM)=0.000 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=5.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1577.073 E(kin)=7318.548 temperature=500.559 | | Etotal =-8895.621 grad(E)=35.564 E(BOND)=2318.384 E(ANGL)=2062.202 | | E(DIHE)=1540.558 E(IMPR)=235.440 E(VDW )=464.179 E(ELEC)=-15565.452 | | E(HARM)=0.000 E(CDIH)=16.854 E(NCS )=0.000 E(NOE )=32.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=552.134 E(kin)=52.311 temperature=3.578 | | Etotal =549.498 grad(E)=0.691 E(BOND)=78.983 E(ANGL)=58.800 | | E(DIHE)=83.320 E(IMPR)=16.643 E(VDW )=123.747 E(ELEC)=312.493 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=6.754 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 597160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2059.311 E(kin)=7295.139 temperature=498.958 | | Etotal =-9354.451 grad(E)=35.459 E(BOND)=2271.363 E(ANGL)=2069.732 | | E(DIHE)=1504.286 E(IMPR)=237.531 E(VDW )=231.477 E(ELEC)=-15703.312 | | E(HARM)=0.000 E(CDIH)=12.091 E(NCS )=0.000 E(NOE )=22.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2014.745 E(kin)=7313.481 temperature=500.212 | | Etotal =-9328.226 grad(E)=35.209 E(BOND)=2276.601 E(ANGL)=2026.470 | | E(DIHE)=1487.530 E(IMPR)=241.412 E(VDW )=222.136 E(ELEC)=-15628.944 | | E(HARM)=0.000 E(CDIH)=14.368 E(NCS )=0.000 E(NOE )=32.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.280 E(kin)=48.606 temperature=3.324 | | Etotal =59.752 grad(E)=0.328 E(BOND)=38.537 E(ANGL)=36.260 | | E(DIHE)=11.516 E(IMPR)=5.111 E(VDW )=22.468 E(ELEC)=45.499 | | E(HARM)=0.000 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=5.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1594.580 E(kin)=7318.345 temperature=500.545 | | Etotal =-8912.925 grad(E)=35.550 E(BOND)=2316.713 E(ANGL)=2060.773 | | E(DIHE)=1538.437 E(IMPR)=235.679 E(VDW )=454.498 E(ELEC)=-15567.992 | | E(HARM)=0.000 E(CDIH)=16.755 E(NCS )=0.000 E(NOE )=32.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=547.781 E(kin)=52.178 temperature=3.569 | | Etotal =545.160 grad(E)=0.684 E(BOND)=78.200 E(ANGL)=58.487 | | E(DIHE)=82.327 E(IMPR)=16.381 E(VDW )=130.272 E(ELEC)=306.567 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=6.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595824 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2038.106 E(kin)=7254.007 temperature=496.144 | | Etotal =-9292.113 grad(E)=35.331 E(BOND)=2279.277 E(ANGL)=1998.486 | | E(DIHE)=1485.057 E(IMPR)=220.455 E(VDW )=268.492 E(ELEC)=-15602.657 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=41.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2087.790 E(kin)=7306.740 temperature=499.751 | | Etotal =-9394.530 grad(E)=35.125 E(BOND)=2259.099 E(ANGL)=1993.470 | | E(DIHE)=1487.873 E(IMPR)=226.870 E(VDW )=258.266 E(ELEC)=-15668.500 | | E(HARM)=0.000 E(CDIH)=16.327 E(NCS )=0.000 E(NOE )=32.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.593 E(kin)=46.311 temperature=3.168 | | Etotal =53.022 grad(E)=0.371 E(BOND)=48.740 E(ANGL)=30.851 | | E(DIHE)=6.020 E(IMPR)=8.567 E(VDW )=39.058 E(ELEC)=62.403 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1613.549 E(kin)=7317.899 temperature=500.514 | | Etotal =-8931.448 grad(E)=35.534 E(BOND)=2314.497 E(ANGL)=2058.184 | | E(DIHE)=1536.492 E(IMPR)=235.340 E(VDW )=446.950 E(ELEC)=-15571.858 | | E(HARM)=0.000 E(CDIH)=16.738 E(NCS )=0.000 E(NOE )=32.208 | | 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 1300 steps ----------------------- | E(kin)+E(total)=545.466 E(kin)=52.012 temperature=3.557 | | Etotal =542.637 grad(E)=0.680 E(BOND)=78.065 E(ANGL)=59.104 | | E(DIHE)=81.321 E(IMPR)=16.239 E(VDW )=133.419 E(ELEC)=301.483 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=6.689 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595431 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2092.357 E(kin)=7287.578 temperature=498.440 | | Etotal =-9379.934 grad(E)=35.515 E(BOND)=2257.632 E(ANGL)=2073.452 | | E(DIHE)=1489.043 E(IMPR)=241.292 E(VDW )=261.962 E(ELEC)=-15741.054 | | E(HARM)=0.000 E(CDIH)=14.683 E(NCS )=0.000 E(NOE )=23.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2066.126 E(kin)=7319.377 temperature=500.615 | | Etotal =-9385.503 grad(E)=35.121 E(BOND)=2260.260 E(ANGL)=2006.482 | | E(DIHE)=1478.152 E(IMPR)=235.449 E(VDW )=261.313 E(ELEC)=-15675.180 | | E(HARM)=0.000 E(CDIH)=15.789 E(NCS )=0.000 E(NOE )=32.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.280 E(kin)=28.237 temperature=1.931 | | Etotal =30.074 grad(E)=0.201 E(BOND)=36.625 E(ANGL)=46.721 | | E(DIHE)=5.649 E(IMPR)=8.374 E(VDW )=28.662 E(ELEC)=59.520 | | E(HARM)=0.000 E(CDIH)=5.100 E(NCS )=0.000 E(NOE )=5.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1630.311 E(kin)=7317.954 temperature=500.518 | | Etotal =-8948.265 grad(E)=35.518 E(BOND)=2312.488 E(ANGL)=2056.269 | | E(DIHE)=1534.331 E(IMPR)=235.344 E(VDW )=440.075 E(ELEC)=-15575.685 | | E(HARM)=0.000 E(CDIH)=16.703 E(NCS )=0.000 E(NOE )=32.208 | | 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 1350 steps ----------------------- | E(kin)+E(total)=542.058 E(kin)=51.329 temperature=3.511 | | Etotal =539.384 grad(E)=0.673 E(BOND)=77.609 E(ANGL)=59.499 | | E(DIHE)=80.565 E(IMPR)=16.017 E(VDW )=135.650 E(ELEC)=296.711 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1977.524 E(kin)=7312.274 temperature=500.130 | | Etotal =-9289.798 grad(E)=35.507 E(BOND)=2244.749 E(ANGL)=2010.217 | | E(DIHE)=1489.932 E(IMPR)=224.246 E(VDW )=176.714 E(ELEC)=-15487.884 | | E(HARM)=0.000 E(CDIH)=18.284 E(NCS )=0.000 E(NOE )=33.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2055.839 E(kin)=7297.014 temperature=499.086 | | Etotal =-9352.852 grad(E)=35.100 E(BOND)=2253.457 E(ANGL)=1998.297 | | E(DIHE)=1497.932 E(IMPR)=218.602 E(VDW )=190.494 E(ELEC)=-15559.849 | | E(HARM)=0.000 E(CDIH)=16.732 E(NCS )=0.000 E(NOE )=31.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.561 E(kin)=47.439 temperature=3.245 | | Etotal =67.365 grad(E)=0.362 E(BOND)=42.172 E(ANGL)=28.059 | | E(DIHE)=4.255 E(IMPR)=8.296 E(VDW )=48.096 E(ELEC)=109.054 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=5.457 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1645.509 E(kin)=7317.206 temperature=500.467 | | Etotal =-8962.715 grad(E)=35.503 E(BOND)=2310.380 E(ANGL)=2054.199 | | E(DIHE)=1533.031 E(IMPR)=234.746 E(VDW )=431.161 E(ELEC)=-15575.119 | | E(HARM)=0.000 E(CDIH)=16.704 E(NCS )=0.000 E(NOE )=32.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=538.188 E(kin)=51.343 temperature=3.512 | | Etotal =535.111 grad(E)=0.669 E(BOND)=77.405 E(ANGL)=59.645 | | E(DIHE)=79.405 E(IMPR)=16.108 E(VDW )=141.321 E(ELEC)=292.107 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=6.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1986.810 E(kin)=7356.476 temperature=503.153 | | Etotal =-9343.285 grad(E)=35.290 E(BOND)=2269.004 E(ANGL)=2062.168 | | E(DIHE)=1517.880 E(IMPR)=230.897 E(VDW )=285.102 E(ELEC)=-15739.763 | | E(HARM)=0.000 E(CDIH)=7.962 E(NCS )=0.000 E(NOE )=23.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1964.179 E(kin)=7311.667 temperature=500.088 | | Etotal =-9275.846 grad(E)=35.177 E(BOND)=2271.763 E(ANGL)=2008.302 | | E(DIHE)=1507.534 E(IMPR)=232.840 E(VDW )=225.378 E(ELEC)=-15565.288 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=29.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.432 E(kin)=33.496 temperature=2.291 | | Etotal =36.273 grad(E)=0.210 E(BOND)=49.550 E(ANGL)=36.475 | | E(DIHE)=10.300 E(IMPR)=4.271 E(VDW )=33.729 E(ELEC)=71.516 | | E(HARM)=0.000 E(CDIH)=3.021 E(NCS )=0.000 E(NOE )=4.960 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1656.497 E(kin)=7317.015 temperature=500.454 | | Etotal =-8973.512 grad(E)=35.492 E(BOND)=2309.048 E(ANGL)=2052.616 | | E(DIHE)=1532.152 E(IMPR)=234.681 E(VDW )=424.065 E(ELEC)=-15574.780 | | E(HARM)=0.000 E(CDIH)=16.599 E(NCS )=0.000 E(NOE )=32.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=532.022 E(kin)=50.842 temperature=3.477 | | Etotal =528.942 grad(E)=0.661 E(BOND)=76.937 E(ANGL)=59.589 | | E(DIHE)=78.186 E(IMPR)=15.852 E(VDW )=143.986 E(ELEC)=287.339 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=6.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2056.383 E(kin)=7323.598 temperature=500.904 | | Etotal =-9379.982 grad(E)=35.403 E(BOND)=2315.662 E(ANGL)=1974.747 | | E(DIHE)=1479.568 E(IMPR)=238.859 E(VDW )=267.316 E(ELEC)=-15685.852 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=20.859 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2038.189 E(kin)=7318.907 temperature=500.583 | | Etotal =-9357.096 grad(E)=35.076 E(BOND)=2260.443 E(ANGL)=2036.640 | | E(DIHE)=1505.959 E(IMPR)=239.561 E(VDW )=271.245 E(ELEC)=-15715.052 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=27.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.593 E(kin)=36.868 temperature=2.522 | | Etotal =35.743 grad(E)=0.204 E(BOND)=42.630 E(ANGL)=32.625 | | E(DIHE)=16.721 E(IMPR)=5.517 E(VDW )=21.694 E(ELEC)=50.806 | | E(HARM)=0.000 E(CDIH)=5.407 E(NCS )=0.000 E(NOE )=5.766 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1669.220 E(kin)=7317.078 temperature=500.458 | | Etotal =-8986.298 grad(E)=35.478 E(BOND)=2307.428 E(ANGL)=2052.084 | | E(DIHE)=1531.279 E(IMPR)=234.843 E(VDW )=418.971 E(ELEC)=-15579.456 | | E(HARM)=0.000 E(CDIH)=16.587 E(NCS )=0.000 E(NOE )=31.965 | | 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 1500 steps ----------------------- | E(kin)+E(total)=527.554 E(kin)=50.439 temperature=3.450 | | Etotal =524.631 grad(E)=0.655 E(BOND)=76.542 E(ANGL)=58.960 | | E(DIHE)=77.076 E(IMPR)=15.643 E(VDW )=144.254 E(ELEC)=283.781 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=6.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590555 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1942.131 E(kin)=7316.087 temperature=500.390 | | Etotal =-9258.219 grad(E)=35.440 E(BOND)=2329.580 E(ANGL)=2014.666 | | E(DIHE)=1488.619 E(IMPR)=244.428 E(VDW )=254.917 E(ELEC)=-15631.644 | | E(HARM)=0.000 E(CDIH)=13.803 E(NCS )=0.000 E(NOE )=27.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2009.783 E(kin)=7294.892 temperature=498.941 | | Etotal =-9304.675 grad(E)=35.259 E(BOND)=2270.857 E(ANGL)=1998.463 | | E(DIHE)=1489.740 E(IMPR)=233.334 E(VDW )=281.438 E(ELEC)=-15621.031 | | E(HARM)=0.000 E(CDIH)=15.423 E(NCS )=0.000 E(NOE )=27.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.616 E(kin)=38.767 temperature=2.651 | | Etotal =51.229 grad(E)=0.206 E(BOND)=39.627 E(ANGL)=27.429 | | E(DIHE)=7.330 E(IMPR)=6.566 E(VDW )=31.889 E(ELEC)=28.800 | | E(HARM)=0.000 E(CDIH)=3.798 E(NCS )=0.000 E(NOE )=5.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1680.206 E(kin)=7316.362 temperature=500.409 | | Etotal =-8996.569 grad(E)=35.471 E(BOND)=2306.248 E(ANGL)=2050.354 | | E(DIHE)=1529.939 E(IMPR)=234.795 E(VDW )=414.535 E(ELEC)=-15580.797 | | E(HARM)=0.000 E(CDIH)=16.550 E(NCS )=0.000 E(NOE )=31.808 | | 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 1550 steps ----------------------- | E(kin)+E(total)=522.493 E(kin)=50.258 temperature=3.437 | | Etotal =519.238 grad(E)=0.647 E(BOND)=75.908 E(ANGL)=58.976 | | E(DIHE)=76.188 E(IMPR)=15.436 E(VDW )=144.087 E(ELEC)=279.311 | | E(HARM)=0.000 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=6.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2032.330 E(kin)=7314.807 temperature=500.303 | | Etotal =-9347.136 grad(E)=35.411 E(BOND)=2323.023 E(ANGL)=1978.380 | | E(DIHE)=1499.109 E(IMPR)=207.641 E(VDW )=253.626 E(ELEC)=-15646.805 | | E(HARM)=0.000 E(CDIH)=21.248 E(NCS )=0.000 E(NOE )=16.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2027.739 E(kin)=7322.619 temperature=500.837 | | Etotal =-9350.358 grad(E)=35.250 E(BOND)=2265.764 E(ANGL)=2009.659 | | E(DIHE)=1485.897 E(IMPR)=227.604 E(VDW )=243.727 E(ELEC)=-15621.381 | | E(HARM)=0.000 E(CDIH)=14.138 E(NCS )=0.000 E(NOE )=24.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.312 E(kin)=36.320 temperature=2.484 | | Etotal =31.390 grad(E)=0.159 E(BOND)=38.164 E(ANGL)=34.680 | | E(DIHE)=8.781 E(IMPR)=9.765 E(VDW )=15.812 E(ELEC)=38.004 | | E(HARM)=0.000 E(CDIH)=4.653 E(NCS )=0.000 E(NOE )=4.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1691.067 E(kin)=7316.558 temperature=500.423 | | Etotal =-9007.625 grad(E)=35.464 E(BOND)=2304.983 E(ANGL)=2049.082 | | E(DIHE)=1528.563 E(IMPR)=234.570 E(VDW )=409.197 E(ELEC)=-15582.065 | | E(HARM)=0.000 E(CDIH)=16.474 E(NCS )=0.000 E(NOE )=31.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=517.833 E(kin)=49.894 temperature=3.413 | | Etotal =514.784 grad(E)=0.638 E(BOND)=75.347 E(ANGL)=58.798 | | E(DIHE)=75.395 E(IMPR)=15.341 E(VDW )=144.926 E(ELEC)=275.085 | | E(HARM)=0.000 E(CDIH)=4.572 E(NCS )=0.000 E(NOE )=6.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2025.864 E(kin)=7331.489 temperature=501.444 | | Etotal =-9357.353 grad(E)=35.464 E(BOND)=2327.153 E(ANGL)=1956.186 | | E(DIHE)=1515.856 E(IMPR)=220.571 E(VDW )=212.843 E(ELEC)=-15626.186 | | E(HARM)=0.000 E(CDIH)=16.142 E(NCS )=0.000 E(NOE )=20.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2008.304 E(kin)=7309.254 temperature=499.923 | | Etotal =-9317.557 grad(E)=35.326 E(BOND)=2278.549 E(ANGL)=2014.969 | | E(DIHE)=1504.314 E(IMPR)=219.640 E(VDW )=253.311 E(ELEC)=-15629.195 | | E(HARM)=0.000 E(CDIH)=15.197 E(NCS )=0.000 E(NOE )=25.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.214 E(kin)=26.486 temperature=1.812 | | Etotal =30.587 grad(E)=0.148 E(BOND)=38.151 E(ANGL)=39.543 | | E(DIHE)=6.116 E(IMPR)=11.154 E(VDW )=21.154 E(ELEC)=30.431 | | E(HARM)=0.000 E(CDIH)=3.971 E(NCS )=0.000 E(NOE )=3.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1700.680 E(kin)=7316.336 temperature=500.407 | | Etotal =-9017.016 grad(E)=35.460 E(BOND)=2304.182 E(ANGL)=2048.048 | | E(DIHE)=1527.828 E(IMPR)=234.118 E(VDW )=404.473 E(ELEC)=-15583.493 | | E(HARM)=0.000 E(CDIH)=16.436 E(NCS )=0.000 E(NOE )=31.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=512.831 E(kin)=49.364 temperature=3.376 | | Etotal =509.729 grad(E)=0.629 E(BOND)=74.631 E(ANGL)=58.600 | | E(DIHE)=74.368 E(IMPR)=15.445 E(VDW )=145.240 E(ELEC)=271.057 | | E(HARM)=0.000 E(CDIH)=4.560 E(NCS )=0.000 E(NOE )=6.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1863.194 E(kin)=7326.914 temperature=501.131 | | Etotal =-9190.107 grad(E)=35.219 E(BOND)=2254.000 E(ANGL)=2085.654 | | E(DIHE)=1490.719 E(IMPR)=227.621 E(VDW )=282.401 E(ELEC)=-15570.012 | | E(HARM)=0.000 E(CDIH)=12.567 E(NCS )=0.000 E(NOE )=26.942 | | 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)=-1905.424 E(kin)=7289.113 temperature=498.545 | | Etotal =-9194.537 grad(E)=35.483 E(BOND)=2280.053 E(ANGL)=2012.989 | | E(DIHE)=1517.808 E(IMPR)=215.788 E(VDW )=219.403 E(ELEC)=-15487.010 | | E(HARM)=0.000 E(CDIH)=15.689 E(NCS )=0.000 E(NOE )=30.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.320 E(kin)=43.232 temperature=2.957 | | Etotal =60.282 grad(E)=0.192 E(BOND)=45.350 E(ANGL)=38.770 | | E(DIHE)=8.877 E(IMPR)=3.342 E(VDW )=31.139 E(ELEC)=53.897 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=7.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1706.702 E(kin)=7315.536 temperature=500.353 | | Etotal =-9022.238 grad(E)=35.461 E(BOND)=2303.473 E(ANGL)=2047.017 | | E(DIHE)=1527.533 E(IMPR)=233.578 E(VDW )=399.030 E(ELEC)=-15580.656 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=31.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=506.532 E(kin)=49.409 temperature=3.379 | | Etotal =503.178 grad(E)=0.621 E(BOND)=74.047 E(ANGL)=58.415 | | E(DIHE)=73.301 E(IMPR)=15.539 E(VDW )=146.562 E(ELEC)=267.698 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=6.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587084 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1909.116 E(kin)=7271.475 temperature=497.339 | | Etotal =-9180.592 grad(E)=35.519 E(BOND)=2279.111 E(ANGL)=2070.237 | | E(DIHE)=1473.282 E(IMPR)=232.511 E(VDW )=233.001 E(ELEC)=-15511.569 | | E(HARM)=0.000 E(CDIH)=9.944 E(NCS )=0.000 E(NOE )=32.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.615 E(kin)=7315.936 temperature=500.380 | | Etotal =-9195.551 grad(E)=35.527 E(BOND)=2285.963 E(ANGL)=2065.774 | | E(DIHE)=1466.552 E(IMPR)=229.949 E(VDW )=276.524 E(ELEC)=-15564.594 | | E(HARM)=0.000 E(CDIH)=15.589 E(NCS )=0.000 E(NOE )=28.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.315 E(kin)=37.694 temperature=2.578 | | Etotal =47.975 grad(E)=0.237 E(BOND)=44.133 E(ANGL)=37.354 | | E(DIHE)=8.396 E(IMPR)=11.804 E(VDW )=23.063 E(ELEC)=48.821 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=6.187 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1711.642 E(kin)=7315.547 temperature=500.353 | | Etotal =-9027.189 grad(E)=35.463 E(BOND)=2302.972 E(ANGL)=2047.553 | | E(DIHE)=1525.791 E(IMPR)=233.475 E(VDW )=395.530 E(ELEC)=-15580.197 | | E(HARM)=0.000 E(CDIH)=16.390 E(NCS )=0.000 E(NOE )=31.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=500.104 E(kin)=49.113 temperature=3.359 | | Etotal =496.844 grad(E)=0.613 E(BOND)=73.420 E(ANGL)=58.004 | | E(DIHE)=72.971 E(IMPR)=15.456 E(VDW )=145.940 E(ELEC)=263.989 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=6.713 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 586372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585568 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1691.406 E(kin)=7328.716 temperature=501.254 | | Etotal =-9020.122 grad(E)=35.891 E(BOND)=2322.777 E(ANGL)=2006.216 | | E(DIHE)=1478.487 E(IMPR)=213.657 E(VDW )=95.355 E(ELEC)=-15194.354 | | E(HARM)=0.000 E(CDIH)=15.015 E(NCS )=0.000 E(NOE )=42.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1823.707 E(kin)=7285.262 temperature=498.282 | | Etotal =-9108.969 grad(E)=35.540 E(BOND)=2287.553 E(ANGL)=2039.531 | | E(DIHE)=1474.793 E(IMPR)=227.656 E(VDW )=147.302 E(ELEC)=-15333.292 | | E(HARM)=0.000 E(CDIH)=15.095 E(NCS )=0.000 E(NOE )=32.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.066 E(kin)=35.360 temperature=2.418 | | Etotal =83.678 grad(E)=0.229 E(BOND)=37.279 E(ANGL)=29.279 | | E(DIHE)=6.635 E(IMPR)=6.986 E(VDW )=33.541 E(ELEC)=81.826 | | E(HARM)=0.000 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=5.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1714.755 E(kin)=7314.706 temperature=500.296 | | Etotal =-9029.461 grad(E)=35.465 E(BOND)=2302.544 E(ANGL)=2047.330 | | E(DIHE)=1524.374 E(IMPR)=233.313 E(VDW )=388.635 E(ELEC)=-15573.338 | | E(HARM)=0.000 E(CDIH)=16.354 E(NCS )=0.000 E(NOE )=31.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=493.591 E(kin)=49.037 temperature=3.354 | | Etotal =490.277 grad(E)=0.606 E(BOND)=72.703 E(ANGL)=57.415 | | E(DIHE)=72.445 E(IMPR)=15.314 E(VDW )=149.673 E(ELEC)=263.792 | | E(HARM)=0.000 E(CDIH)=4.602 E(NCS )=0.000 E(NOE )=6.693 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583822 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1795.180 E(kin)=7338.767 temperature=501.942 | | Etotal =-9133.947 grad(E)=35.396 E(BOND)=2272.573 E(ANGL)=1982.043 | | E(DIHE)=1484.087 E(IMPR)=235.102 E(VDW )=294.219 E(ELEC)=-15451.610 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=33.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1837.894 E(kin)=7322.288 temperature=500.815 | | Etotal =-9160.182 grad(E)=35.596 E(BOND)=2298.118 E(ANGL)=2024.250 | | E(DIHE)=1469.780 E(IMPR)=233.196 E(VDW )=210.192 E(ELEC)=-15437.738 | | E(HARM)=0.000 E(CDIH)=17.056 E(NCS )=0.000 E(NOE )=24.965 | | 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)=57.959 E(kin)=51.211 temperature=3.503 | | Etotal =56.314 grad(E)=0.240 E(BOND)=38.945 E(ANGL)=28.213 | | E(DIHE)=6.781 E(IMPR)=10.626 E(VDW )=75.979 E(ELEC)=115.549 | | E(HARM)=0.000 E(CDIH)=5.806 E(NCS )=0.000 E(NOE )=5.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1718.083 E(kin)=7314.911 temperature=500.310 | | Etotal =-9032.994 grad(E)=35.468 E(BOND)=2302.424 E(ANGL)=2046.707 | | E(DIHE)=1522.899 E(IMPR)=233.310 E(VDW )=383.812 E(ELEC)=-15569.673 | | E(HARM)=0.000 E(CDIH)=16.373 E(NCS )=0.000 E(NOE )=31.155 | | 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 1850 steps ----------------------- | E(kin)+E(total)=487.377 E(kin)=49.112 temperature=3.359 | | Etotal =484.159 grad(E)=0.600 E(BOND)=72.003 E(ANGL)=56.947 | | E(DIHE)=72.015 E(IMPR)=15.207 E(VDW )=150.964 E(ELEC)=261.821 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=6.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1746.077 E(kin)=7394.056 temperature=505.723 | | Etotal =-9140.133 grad(E)=35.795 E(BOND)=2261.169 E(ANGL)=1958.192 | | E(DIHE)=1462.562 E(IMPR)=218.029 E(VDW )=271.866 E(ELEC)=-15343.510 | | E(HARM)=0.000 E(CDIH)=14.470 E(NCS )=0.000 E(NOE )=17.089 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1763.054 E(kin)=7306.426 temperature=499.730 | | Etotal =-9069.480 grad(E)=35.718 E(BOND)=2310.849 E(ANGL)=1996.739 | | E(DIHE)=1477.786 E(IMPR)=225.603 E(VDW )=258.749 E(ELEC)=-15383.451 | | E(HARM)=0.000 E(CDIH)=14.877 E(NCS )=0.000 E(NOE )=29.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.872 E(kin)=49.179 temperature=3.364 | | Etotal =52.367 grad(E)=0.241 E(BOND)=53.920 E(ANGL)=37.576 | | E(DIHE)=11.308 E(IMPR)=5.704 E(VDW )=39.020 E(ELEC)=78.508 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=3.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1719.267 E(kin)=7314.688 temperature=500.295 | | Etotal =-9033.954 grad(E)=35.475 E(BOND)=2302.646 E(ANGL)=2045.392 | | E(DIHE)=1521.712 E(IMPR)=233.107 E(VDW )=380.521 E(ELEC)=-15564.773 | | E(HARM)=0.000 E(CDIH)=16.334 E(NCS )=0.000 E(NOE )=31.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=481.000 E(kin)=49.133 temperature=3.360 | | Etotal =477.858 grad(E)=0.594 E(BOND)=71.598 E(ANGL)=57.085 | | E(DIHE)=71.450 E(IMPR)=15.084 E(VDW )=150.436 E(ELEC)=260.378 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=6.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1857.021 E(kin)=7346.235 temperature=502.452 | | Etotal =-9203.255 grad(E)=35.596 E(BOND)=2247.567 E(ANGL)=2013.843 | | E(DIHE)=1457.193 E(IMPR)=234.749 E(VDW )=173.349 E(ELEC)=-15378.355 | | E(HARM)=0.000 E(CDIH)=16.084 E(NCS )=0.000 E(NOE )=32.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1810.075 E(kin)=7322.983 temperature=500.862 | | Etotal =-9133.059 grad(E)=35.690 E(BOND)=2305.339 E(ANGL)=2013.358 | | E(DIHE)=1455.089 E(IMPR)=223.841 E(VDW )=202.117 E(ELEC)=-15375.392 | | E(HARM)=0.000 E(CDIH)=14.896 E(NCS )=0.000 E(NOE )=27.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.721 E(kin)=49.688 temperature=3.398 | | Etotal =57.761 grad(E)=0.412 E(BOND)=53.376 E(ANGL)=32.408 | | E(DIHE)=5.690 E(IMPR)=7.877 E(VDW )=39.622 E(ELEC)=57.444 | | E(HARM)=0.000 E(CDIH)=3.161 E(NCS )=0.000 E(NOE )=4.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1721.595 E(kin)=7314.900 temperature=500.309 | | Etotal =-9036.495 grad(E)=35.481 E(BOND)=2302.715 E(ANGL)=2044.570 | | E(DIHE)=1520.003 E(IMPR)=232.870 E(VDW )=375.946 E(ELEC)=-15559.917 | | E(HARM)=0.000 E(CDIH)=16.297 E(NCS )=0.000 E(NOE )=31.020 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=475.034 E(kin)=49.164 temperature=3.363 | | Etotal =472.042 grad(E)=0.591 E(BOND)=71.191 E(ANGL)=56.813 | | E(DIHE)=71.316 E(IMPR)=15.015 E(VDW )=151.282 E(ELEC)=258.919 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1735.538 E(kin)=7254.744 temperature=496.195 | | Etotal =-8990.283 grad(E)=36.082 E(BOND)=2246.689 E(ANGL)=2011.702 | | E(DIHE)=1520.215 E(IMPR)=234.252 E(VDW )=316.834 E(ELEC)=-15373.582 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=37.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.626 E(kin)=7293.863 temperature=498.870 | | Etotal =-9124.489 grad(E)=35.722 E(BOND)=2312.815 E(ANGL)=1978.625 | | E(DIHE)=1484.032 E(IMPR)=230.235 E(VDW )=277.124 E(ELEC)=-15456.446 | | E(HARM)=0.000 E(CDIH)=16.916 E(NCS )=0.000 E(NOE )=32.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.731 E(kin)=32.945 temperature=2.253 | | Etotal =60.753 grad(E)=0.202 E(BOND)=40.610 E(ANGL)=25.862 | | E(DIHE)=25.888 E(IMPR)=5.949 E(VDW )=41.059 E(ELEC)=39.541 | | E(HARM)=0.000 E(CDIH)=4.584 E(NCS )=0.000 E(NOE )=5.916 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1724.321 E(kin)=7314.374 temperature=500.273 | | Etotal =-9038.695 grad(E)=35.487 E(BOND)=2302.968 E(ANGL)=2042.922 | | E(DIHE)=1519.104 E(IMPR)=232.804 E(VDW )=373.476 E(ELEC)=-15557.330 | | E(HARM)=0.000 E(CDIH)=16.312 E(NCS )=0.000 E(NOE )=31.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=469.412 E(kin)=48.935 temperature=3.347 | | Etotal =466.405 grad(E)=0.586 E(BOND)=70.606 E(ANGL)=57.182 | | E(DIHE)=70.761 E(IMPR)=14.861 E(VDW )=150.314 E(ELEC)=256.248 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4905 SELRPN: 0 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.02018 0.01727 -0.01287 ang. mom. [amu A/ps] :-127019.79774 42699.88938 -21861.11977 kin. ener. [Kcal/mol] : 0.25525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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 12625 exclusions, 4287 interactions(1-4) and 8338 GB exclusions NBONDS: found 582124 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)=-527.333 E(kin)=7345.499 temperature=502.402 | | Etotal =-7872.832 grad(E)=35.636 E(BOND)=2205.165 E(ANGL)=2063.499 | | E(DIHE)=2533.691 E(IMPR)=327.952 E(VDW )=316.834 E(ELEC)=-15373.582 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=37.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-803.422 E(kin)=7316.810 temperature=500.440 | | Etotal =-8120.232 grad(E)=35.639 E(BOND)=2268.890 E(ANGL)=2033.508 | | E(DIHE)=2348.013 E(IMPR)=277.732 E(VDW )=246.200 E(ELEC)=-15347.706 | | E(HARM)=0.000 E(CDIH)=19.168 E(NCS )=0.000 E(NOE )=33.963 | | 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)=-671.288 E(kin)=7344.761 temperature=502.352 | | Etotal =-8016.049 grad(E)=35.802 E(BOND)=2309.677 E(ANGL)=2059.045 | | E(DIHE)=2392.871 E(IMPR)=297.093 E(VDW )=327.718 E(ELEC)=-15454.075 | | E(HARM)=0.000 E(CDIH)=17.795 E(NCS )=0.000 E(NOE )=33.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.611 E(kin)=44.895 temperature=3.071 | | Etotal =85.557 grad(E)=0.282 E(BOND)=44.094 E(ANGL)=33.765 | | E(DIHE)=54.595 E(IMPR)=11.647 E(VDW )=50.284 E(ELEC)=52.107 | | E(HARM)=0.000 E(CDIH)=4.779 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-880.437 E(kin)=7343.322 temperature=502.253 | | Etotal =-8223.759 grad(E)=35.214 E(BOND)=2225.170 E(ANGL)=2001.625 | | E(DIHE)=2319.985 E(IMPR)=270.291 E(VDW )=220.898 E(ELEC)=-15306.207 | | E(HARM)=0.000 E(CDIH)=18.894 E(NCS )=0.000 E(NOE )=25.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-820.086 E(kin)=7319.184 temperature=500.602 | | Etotal =-8139.270 grad(E)=35.614 E(BOND)=2286.242 E(ANGL)=2034.930 | | E(DIHE)=2337.387 E(IMPR)=274.809 E(VDW )=257.300 E(ELEC)=-15373.523 | | E(HARM)=0.000 E(CDIH)=16.597 E(NCS )=0.000 E(NOE )=26.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.629 E(kin)=36.511 temperature=2.497 | | Etotal =52.897 grad(E)=0.250 E(BOND)=51.397 E(ANGL)=31.132 | | E(DIHE)=8.142 E(IMPR)=10.171 E(VDW )=17.448 E(ELEC)=35.248 | | E(HARM)=0.000 E(CDIH)=4.812 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-745.687 E(kin)=7331.973 temperature=501.477 | | Etotal =-8077.659 grad(E)=35.708 E(BOND)=2297.959 E(ANGL)=2046.987 | | E(DIHE)=2365.129 E(IMPR)=285.951 E(VDW )=292.509 E(ELEC)=-15413.799 | | E(HARM)=0.000 E(CDIH)=17.196 E(NCS )=0.000 E(NOE )=30.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=96.456 E(kin)=42.870 temperature=2.932 | | Etotal =94.100 grad(E)=0.282 E(BOND)=49.298 E(ANGL)=34.642 | | E(DIHE)=47.886 E(IMPR)=15.611 E(VDW )=51.537 E(ELEC)=60.008 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-889.473 E(kin)=7278.584 temperature=497.825 | | Etotal =-8168.056 grad(E)=35.701 E(BOND)=2273.343 E(ANGL)=2026.899 | | E(DIHE)=2290.299 E(IMPR)=273.748 E(VDW )=239.180 E(ELEC)=-15306.457 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=26.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-907.557 E(kin)=7311.546 temperature=500.080 | | Etotal =-8219.103 grad(E)=35.557 E(BOND)=2277.912 E(ANGL)=2012.860 | | E(DIHE)=2314.178 E(IMPR)=274.232 E(VDW )=156.328 E(ELEC)=-15299.285 | | E(HARM)=0.000 E(CDIH)=16.483 E(NCS )=0.000 E(NOE )=28.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.788 E(kin)=35.867 temperature=2.453 | | Etotal =38.952 grad(E)=0.304 E(BOND)=45.778 E(ANGL)=35.018 | | E(DIHE)=16.812 E(IMPR)=4.023 E(VDW )=31.130 E(ELEC)=44.096 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=3.114 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-799.643 E(kin)=7325.164 temperature=501.011 | | Etotal =-8124.807 grad(E)=35.658 E(BOND)=2291.277 E(ANGL)=2035.612 | | E(DIHE)=2348.145 E(IMPR)=282.045 E(VDW )=247.115 E(ELEC)=-15375.628 | | E(HARM)=0.000 E(CDIH)=16.958 E(NCS )=0.000 E(NOE )=29.668 | | 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 150 steps ----------------------- | E(kin)+E(total)=110.038 E(kin)=41.794 temperature=2.859 | | Etotal =104.187 grad(E)=0.298 E(BOND)=49.072 E(ANGL)=38.309 | | E(DIHE)=46.902 E(IMPR)=14.085 E(VDW )=78.835 E(ELEC)=77.220 | | E(HARM)=0.000 E(CDIH)=4.644 E(NCS )=0.000 E(NOE )=4.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-836.186 E(kin)=7268.096 temperature=497.108 | | Etotal =-8104.281 grad(E)=35.894 E(BOND)=2291.429 E(ANGL)=2083.170 | | E(DIHE)=2313.537 E(IMPR)=279.007 E(VDW )=328.851 E(ELEC)=-15452.800 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=39.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-858.692 E(kin)=7304.101 temperature=499.571 | | Etotal =-8162.793 grad(E)=35.577 E(BOND)=2283.183 E(ANGL)=2042.601 | | E(DIHE)=2320.999 E(IMPR)=279.065 E(VDW )=294.543 E(ELEC)=-15429.606 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=30.376 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.023 E(kin)=53.192 temperature=3.638 | | Etotal =63.962 grad(E)=0.271 E(BOND)=40.327 E(ANGL)=40.030 | | E(DIHE)=14.273 E(IMPR)=7.755 E(VDW )=52.838 E(ELEC)=67.928 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=5.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-814.406 E(kin)=7319.898 temperature=500.651 | | Etotal =-8134.304 grad(E)=35.637 E(BOND)=2289.253 E(ANGL)=2037.359 | | E(DIHE)=2341.359 E(IMPR)=281.300 E(VDW )=258.972 E(ELEC)=-15389.122 | | E(HARM)=0.000 E(CDIH)=16.730 E(NCS )=0.000 E(NOE )=29.845 | | 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 200 steps ----------------------- | E(kin)+E(total)=100.984 E(kin)=45.832 temperature=3.135 | | Etotal =97.131 grad(E)=0.294 E(BOND)=47.168 E(ANGL)=38.864 | | E(DIHE)=42.883 E(IMPR)=12.864 E(VDW )=76.032 E(ELEC)=78.562 | | E(HARM)=0.000 E(CDIH)=4.710 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.03817 -0.00686 -0.01834 ang. mom. [amu A/ps] :-126333.95109 239876.30124-112107.26393 kin. ener. [Kcal/mol] : 0.53953 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-1116.956 E(kin)=6862.904 temperature=469.395 | | Etotal =-7979.860 grad(E)=35.412 E(BOND)=2247.481 E(ANGL)=2139.936 | | E(DIHE)=2313.537 E(IMPR)=390.610 E(VDW )=328.851 E(ELEC)=-15452.800 | | E(HARM)=0.000 E(CDIH)=12.880 E(NCS )=0.000 E(NOE )=39.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1609.697 E(kin)=6949.671 temperature=475.329 | | Etotal =-8559.368 grad(E)=34.738 E(BOND)=2237.334 E(ANGL)=1918.099 | | E(DIHE)=2293.467 E(IMPR)=295.258 E(VDW )=262.494 E(ELEC)=-15609.348 | | E(HARM)=0.000 E(CDIH)=17.686 E(NCS )=0.000 E(NOE )=25.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1396.542 E(kin)=7007.596 temperature=479.291 | | Etotal =-8404.138 grad(E)=34.920 E(BOND)=2230.925 E(ANGL)=1932.839 | | E(DIHE)=2309.086 E(IMPR)=331.603 E(VDW )=262.008 E(ELEC)=-15514.625 | | E(HARM)=0.000 E(CDIH)=14.158 E(NCS )=0.000 E(NOE )=29.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=171.044 E(kin)=52.909 temperature=3.619 | | Etotal =160.884 grad(E)=0.334 E(BOND)=60.756 E(ANGL)=46.871 | | E(DIHE)=12.834 E(IMPR)=19.232 E(VDW )=23.440 E(ELEC)=73.397 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1686.302 E(kin)=6974.831 temperature=477.050 | | Etotal =-8661.133 grad(E)=34.388 E(BOND)=2146.912 E(ANGL)=1898.148 | | E(DIHE)=2312.313 E(IMPR)=301.037 E(VDW )=235.199 E(ELEC)=-15599.115 | | E(HARM)=0.000 E(CDIH)=18.164 E(NCS )=0.000 E(NOE )=26.210 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1608.166 E(kin)=6954.428 temperature=475.654 | | Etotal =-8562.593 grad(E)=34.623 E(BOND)=2201.204 E(ANGL)=1910.234 | | E(DIHE)=2311.389 E(IMPR)=298.377 E(VDW )=278.960 E(ELEC)=-15612.686 | | E(HARM)=0.000 E(CDIH)=17.860 E(NCS )=0.000 E(NOE )=32.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.584 E(kin)=42.489 temperature=2.906 | | Etotal =61.358 grad(E)=0.271 E(BOND)=43.380 E(ANGL)=31.521 | | E(DIHE)=9.113 E(IMPR)=7.611 E(VDW )=22.474 E(ELEC)=48.473 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=5.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1502.354 E(kin)=6981.012 temperature=477.473 | | Etotal =-8483.366 grad(E)=34.771 E(BOND)=2216.064 E(ANGL)=1921.536 | | E(DIHE)=2310.238 E(IMPR)=314.990 E(VDW )=270.484 E(ELEC)=-15563.656 | | E(HARM)=0.000 E(CDIH)=16.009 E(NCS )=0.000 E(NOE )=30.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.768 E(kin)=54.855 temperature=3.752 | | Etotal =145.263 grad(E)=0.338 E(BOND)=54.840 E(ANGL)=41.509 | | E(DIHE)=11.190 E(IMPR)=22.133 E(VDW )=24.476 E(ELEC)=79.199 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=4.965 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1549.078 E(kin)=6959.298 temperature=475.988 | | Etotal =-8508.377 grad(E)=34.523 E(BOND)=2240.019 E(ANGL)=1920.208 | | E(DIHE)=2329.375 E(IMPR)=272.295 E(VDW )=234.048 E(ELEC)=-15558.687 | | E(HARM)=0.000 E(CDIH)=18.612 E(NCS )=0.000 E(NOE )=35.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1628.751 E(kin)=6927.130 temperature=473.787 | | Etotal =-8555.881 grad(E)=34.546 E(BOND)=2191.907 E(ANGL)=1946.338 | | E(DIHE)=2302.679 E(IMPR)=294.770 E(VDW )=214.555 E(ELEC)=-15549.991 | | E(HARM)=0.000 E(CDIH)=17.137 E(NCS )=0.000 E(NOE )=26.724 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.041 E(kin)=32.229 temperature=2.204 | | Etotal =63.085 grad(E)=0.176 E(BOND)=45.227 E(ANGL)=23.621 | | E(DIHE)=10.395 E(IMPR)=10.105 E(VDW )=10.885 E(ELEC)=45.202 | | E(HARM)=0.000 E(CDIH)=4.625 E(NCS )=0.000 E(NOE )=3.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1544.486 E(kin)=6963.051 temperature=476.244 | | Etotal =-8507.537 grad(E)=34.696 E(BOND)=2208.012 E(ANGL)=1929.804 | | E(DIHE)=2307.718 E(IMPR)=308.250 E(VDW )=251.841 E(ELEC)=-15559.101 | | E(HARM)=0.000 E(CDIH)=16.385 E(NCS )=0.000 E(NOE )=29.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.950 E(kin)=54.749 temperature=3.745 | | Etotal =128.696 grad(E)=0.313 E(BOND)=53.070 E(ANGL)=38.358 | | E(DIHE)=11.497 E(IMPR)=21.248 E(VDW )=33.675 E(ELEC)=70.030 | | E(HARM)=0.000 E(CDIH)=4.914 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 | ------------------------------------------------------------------------------- NBONDS: found 579921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579705 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1667.994 E(kin)=6985.889 temperature=477.806 | | Etotal =-8653.883 grad(E)=34.212 E(BOND)=2255.717 E(ANGL)=1876.739 | | E(DIHE)=2284.256 E(IMPR)=292.168 E(VDW )=321.831 E(ELEC)=-15726.368 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1606.653 E(kin)=6960.692 temperature=476.083 | | Etotal =-8567.345 grad(E)=34.539 E(BOND)=2196.075 E(ANGL)=1904.492 | | E(DIHE)=2306.413 E(IMPR)=290.270 E(VDW )=290.111 E(ELEC)=-15600.899 | | E(HARM)=0.000 E(CDIH)=15.772 E(NCS )=0.000 E(NOE )=30.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.250 E(kin)=41.175 temperature=2.816 | | Etotal =49.012 grad(E)=0.180 E(BOND)=45.627 E(ANGL)=22.239 | | E(DIHE)=9.198 E(IMPR)=11.614 E(VDW )=29.004 E(ELEC)=52.342 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=2.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1560.028 E(kin)=6962.461 temperature=476.204 | | Etotal =-8522.489 grad(E)=34.657 E(BOND)=2205.028 E(ANGL)=1923.476 | | E(DIHE)=2307.392 E(IMPR)=303.755 E(VDW )=261.409 E(ELEC)=-15569.550 | | E(HARM)=0.000 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=29.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=132.696 E(kin)=51.701 temperature=3.536 | | Etotal =117.018 grad(E)=0.294 E(BOND)=51.570 E(ANGL)=36.705 | | E(DIHE)=10.982 E(IMPR)=20.807 E(VDW )=36.544 E(ELEC)=68.488 | | E(HARM)=0.000 E(CDIH)=4.813 E(NCS )=0.000 E(NOE )=4.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.01082 0.02333 0.06520 ang. mom. [amu A/ps] :-149587.02634 -47540.11651 106642.42411 kin. ener. [Kcal/mol] : 1.43978 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-1872.557 E(kin)=6655.813 temperature=455.230 | | Etotal =-8528.371 grad(E)=33.787 E(BOND)=2213.224 E(ANGL)=1927.877 | | E(DIHE)=2284.256 E(IMPR)=409.036 E(VDW )=321.831 E(ELEC)=-15726.368 | | E(HARM)=0.000 E(CDIH)=12.228 E(NCS )=0.000 E(NOE )=29.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2284.334 E(kin)=6510.368 temperature=445.283 | | Etotal =-8794.702 grad(E)=33.654 E(BOND)=2179.073 E(ANGL)=1879.353 | | E(DIHE)=2296.984 E(IMPR)=305.316 E(VDW )=273.617 E(ELEC)=-15782.546 | | E(HARM)=0.000 E(CDIH)=17.361 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2149.928 E(kin)=6627.210 temperature=453.274 | | Etotal =-8777.138 grad(E)=33.546 E(BOND)=2125.785 E(ANGL)=1875.121 | | E(DIHE)=2293.633 E(IMPR)=346.293 E(VDW )=305.784 E(ELEC)=-15765.521 | | E(HARM)=0.000 E(CDIH)=13.383 E(NCS )=0.000 E(NOE )=28.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.225 E(kin)=57.358 temperature=3.923 | | Etotal =143.192 grad(E)=0.323 E(BOND)=58.305 E(ANGL)=54.263 | | E(DIHE)=6.912 E(IMPR)=27.741 E(VDW )=30.663 E(ELEC)=56.342 | | E(HARM)=0.000 E(CDIH)=3.372 E(NCS )=0.000 E(NOE )=5.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2333.937 E(kin)=6664.827 temperature=455.847 | | Etotal =-8998.764 grad(E)=33.061 E(BOND)=2140.259 E(ANGL)=1780.576 | | E(DIHE)=2281.451 E(IMPR)=308.320 E(VDW )=291.612 E(ELEC)=-15846.681 | | E(HARM)=0.000 E(CDIH)=21.096 E(NCS )=0.000 E(NOE )=24.604 | | 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)=-2218.941 E(kin)=6588.441 temperature=450.622 | | Etotal =-8807.382 grad(E)=33.508 E(BOND)=2123.221 E(ANGL)=1848.269 | | E(DIHE)=2284.734 E(IMPR)=321.412 E(VDW )=250.141 E(ELEC)=-15681.491 | | E(HARM)=0.000 E(CDIH)=17.891 E(NCS )=0.000 E(NOE )=28.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.348 E(kin)=55.370 temperature=3.787 | | Etotal =80.695 grad(E)=0.318 E(BOND)=52.742 E(ANGL)=32.687 | | E(DIHE)=5.643 E(IMPR)=10.834 E(VDW )=25.815 E(ELEC)=72.615 | | E(HARM)=0.000 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=4.469 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2184.435 E(kin)=6607.825 temperature=451.948 | | Etotal =-8792.260 grad(E)=33.527 E(BOND)=2124.503 E(ANGL)=1861.695 | | E(DIHE)=2289.184 E(IMPR)=333.852 E(VDW )=277.963 E(ELEC)=-15723.506 | | E(HARM)=0.000 E(CDIH)=15.637 E(NCS )=0.000 E(NOE )=28.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.620 E(kin)=59.612 temperature=4.077 | | Etotal =117.203 grad(E)=0.321 E(BOND)=55.608 E(ANGL)=46.763 | | E(DIHE)=7.721 E(IMPR)=24.459 E(VDW )=39.716 E(ELEC)=77.388 | | E(HARM)=0.000 E(CDIH)=4.050 E(NCS )=0.000 E(NOE )=5.197 | | 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 579427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579969 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2417.984 E(kin)=6574.405 temperature=449.662 | | Etotal =-8992.389 grad(E)=33.263 E(BOND)=2138.944 E(ANGL)=1828.652 | | E(DIHE)=2278.885 E(IMPR)=342.905 E(VDW )=311.814 E(ELEC)=-15938.426 | | E(HARM)=0.000 E(CDIH)=11.029 E(NCS )=0.000 E(NOE )=33.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2388.302 E(kin)=6588.149 temperature=450.602 | | Etotal =-8976.450 grad(E)=33.279 E(BOND)=2099.890 E(ANGL)=1809.807 | | E(DIHE)=2275.530 E(IMPR)=325.216 E(VDW )=297.377 E(ELEC)=-15827.524 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=29.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.118 E(kin)=32.293 temperature=2.209 | | Etotal =46.829 grad(E)=0.183 E(BOND)=52.694 E(ANGL)=26.835 | | E(DIHE)=9.516 E(IMPR)=12.035 E(VDW )=23.815 E(ELEC)=58.773 | | E(HARM)=0.000 E(CDIH)=4.012 E(NCS )=0.000 E(NOE )=5.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2252.390 E(kin)=6601.266 temperature=451.500 | | Etotal =-8853.657 grad(E)=33.444 E(BOND)=2116.299 E(ANGL)=1844.399 | | E(DIHE)=2284.633 E(IMPR)=330.974 E(VDW )=284.434 E(ELEC)=-15758.179 | | E(HARM)=0.000 E(CDIH)=15.022 E(NCS )=0.000 E(NOE )=28.762 | | 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 150 steps ----------------------- | E(kin)+E(total)=140.514 E(kin)=52.941 temperature=3.621 | | Etotal =132.014 grad(E)=0.306 E(BOND)=55.872 E(ANGL)=47.919 | | E(DIHE)=10.552 E(IMPR)=21.533 E(VDW )=36.392 E(ELEC)=86.882 | | E(HARM)=0.000 E(CDIH)=4.130 E(NCS )=0.000 E(NOE )=5.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582964 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2496.111 E(kin)=6582.684 temperature=450.229 | | Etotal =-9078.794 grad(E)=33.010 E(BOND)=2116.188 E(ANGL)=1817.294 | | E(DIHE)=2265.753 E(IMPR)=348.486 E(VDW )=366.123 E(ELEC)=-16035.177 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=30.847 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2439.736 E(kin)=6588.723 temperature=450.642 | | Etotal =-9028.460 grad(E)=33.208 E(BOND)=2092.389 E(ANGL)=1842.764 | | E(DIHE)=2286.441 E(IMPR)=337.522 E(VDW )=351.228 E(ELEC)=-15981.622 | | E(HARM)=0.000 E(CDIH)=10.720 E(NCS )=0.000 E(NOE )=32.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.319 E(kin)=44.501 temperature=3.044 | | Etotal =52.101 grad(E)=0.202 E(BOND)=46.503 E(ANGL)=29.313 | | E(DIHE)=10.180 E(IMPR)=7.940 E(VDW )=34.521 E(ELEC)=47.562 | | E(HARM)=0.000 E(CDIH)=2.981 E(NCS )=0.000 E(NOE )=4.256 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2299.227 E(kin)=6598.131 temperature=451.285 | | Etotal =-8897.357 grad(E)=33.385 E(BOND)=2110.321 E(ANGL)=1843.990 | | E(DIHE)=2285.085 E(IMPR)=332.611 E(VDW )=301.133 E(ELEC)=-15814.040 | | E(HARM)=0.000 E(CDIH)=13.946 E(NCS )=0.000 E(NOE )=29.596 | | 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 200 steps ----------------------- | E(kin)+E(total)=146.983 E(kin)=51.251 temperature=3.505 | | Etotal =139.566 grad(E)=0.301 E(BOND)=54.673 E(ANGL)=44.017 | | E(DIHE)=10.490 E(IMPR)=19.276 E(VDW )=46.127 E(ELEC)=124.853 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=5.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.04710 -0.03559 -0.01875 ang. mom. [amu A/ps] : 90231.37728 51563.66845-177258.25827 kin. ener. [Kcal/mol] : 1.12450 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-2646.143 E(kin)=6281.082 temperature=429.600 | | Etotal =-8927.225 grad(E)=32.674 E(BOND)=2076.622 E(ANGL)=1869.035 | | E(DIHE)=2265.753 E(IMPR)=487.880 E(VDW )=366.123 E(ELEC)=-16035.177 | | E(HARM)=0.000 E(CDIH)=11.691 E(NCS )=0.000 E(NOE )=30.847 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3206.128 E(kin)=6264.692 temperature=428.479 | | Etotal =-9470.820 grad(E)=32.261 E(BOND)=2026.419 E(ANGL)=1707.087 | | E(DIHE)=2252.230 E(IMPR)=321.507 E(VDW )=352.582 E(ELEC)=-16164.950 | | E(HARM)=0.000 E(CDIH)=10.725 E(NCS )=0.000 E(NOE )=23.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2965.008 E(kin)=6283.259 temperature=429.749 | | Etotal =-9248.267 grad(E)=32.466 E(BOND)=2045.215 E(ANGL)=1738.031 | | E(DIHE)=2265.074 E(IMPR)=387.521 E(VDW )=310.974 E(ELEC)=-16039.013 | | E(HARM)=0.000 E(CDIH)=12.539 E(NCS )=0.000 E(NOE )=31.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=164.090 E(kin)=43.363 temperature=2.966 | | Etotal =151.277 grad(E)=0.258 E(BOND)=42.086 E(ANGL)=40.106 | | E(DIHE)=5.650 E(IMPR)=38.866 E(VDW )=36.830 E(ELEC)=62.798 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=3.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3277.507 E(kin)=6160.927 temperature=421.382 | | Etotal =-9438.435 grad(E)=32.069 E(BOND)=2056.367 E(ANGL)=1714.703 | | E(DIHE)=2288.215 E(IMPR)=366.961 E(VDW )=330.667 E(ELEC)=-16242.135 | | E(HARM)=0.000 E(CDIH)=9.995 E(NCS )=0.000 E(NOE )=36.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3252.761 E(kin)=6219.204 temperature=425.368 | | Etotal =-9471.965 grad(E)=32.165 E(BOND)=2005.488 E(ANGL)=1704.377 | | E(DIHE)=2270.344 E(IMPR)=336.197 E(VDW )=347.293 E(ELEC)=-16179.716 | | E(HARM)=0.000 E(CDIH)=13.760 E(NCS )=0.000 E(NOE )=30.292 | | 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 50 steps ----------------------- | E(kin)+E(total)=22.703 E(kin)=37.872 temperature=2.590 | | Etotal =39.815 grad(E)=0.202 E(BOND)=43.657 E(ANGL)=28.859 | | E(DIHE)=7.449 E(IMPR)=14.370 E(VDW )=8.613 E(ELEC)=44.186 | | E(HARM)=0.000 E(CDIH)=2.754 E(NCS )=0.000 E(NOE )=4.591 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3108.884 E(kin)=6251.232 temperature=427.559 | | Etotal =-9360.116 grad(E)=32.315 E(BOND)=2025.352 E(ANGL)=1721.204 | | E(DIHE)=2267.709 E(IMPR)=361.859 E(VDW )=329.133 E(ELEC)=-16109.364 | | E(HARM)=0.000 E(CDIH)=13.150 E(NCS )=0.000 E(NOE )=30.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.528 E(kin)=51.799 temperature=3.543 | | Etotal =157.306 grad(E)=0.276 E(BOND)=47.256 E(ANGL)=38.779 | | E(DIHE)=7.117 E(IMPR)=38.949 E(VDW )=32.327 E(ELEC)=88.866 | | E(HARM)=0.000 E(CDIH)=3.511 E(NCS )=0.000 E(NOE )=3.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3355.924 E(kin)=6167.097 temperature=421.804 | | Etotal =-9523.021 grad(E)=32.203 E(BOND)=2083.759 E(ANGL)=1715.865 | | E(DIHE)=2280.641 E(IMPR)=319.219 E(VDW )=390.470 E(ELEC)=-16370.166 | | E(HARM)=0.000 E(CDIH)=21.495 E(NCS )=0.000 E(NOE )=35.695 | | 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)=-3306.958 E(kin)=6224.284 temperature=425.716 | | Etotal =-9531.241 grad(E)=32.140 E(BOND)=2012.720 E(ANGL)=1703.797 | | E(DIHE)=2290.183 E(IMPR)=356.207 E(VDW )=388.551 E(ELEC)=-16329.090 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=33.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.769 E(kin)=33.298 temperature=2.277 | | Etotal =51.307 grad(E)=0.131 E(BOND)=42.015 E(ANGL)=28.014 | | E(DIHE)=7.282 E(IMPR)=13.329 E(VDW )=48.045 E(ELEC)=81.875 | | E(HARM)=0.000 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=5.162 | | 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)=-3174.909 E(kin)=6242.249 temperature=426.944 | | Etotal =-9417.158 grad(E)=32.257 E(BOND)=2021.141 E(ANGL)=1715.402 | | E(DIHE)=2275.200 E(IMPR)=359.975 E(VDW )=348.939 E(ELEC)=-16182.606 | | E(HARM)=0.000 E(CDIH)=12.924 E(NCS )=0.000 E(NOE )=31.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=179.653 E(kin)=48.163 temperature=3.294 | | Etotal =154.537 grad(E)=0.252 E(BOND)=45.964 E(ANGL)=36.489 | | E(DIHE)=12.794 E(IMPR)=32.828 E(VDW )=47.441 E(ELEC)=135.011 | | E(HARM)=0.000 E(CDIH)=3.384 E(NCS )=0.000 E(NOE )=4.614 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3275.732 E(kin)=6243.816 temperature=427.051 | | Etotal =-9519.548 grad(E)=31.943 E(BOND)=2041.444 E(ANGL)=1694.436 | | E(DIHE)=2284.232 E(IMPR)=348.004 E(VDW )=350.002 E(ELEC)=-16283.080 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=32.410 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3314.636 E(kin)=6205.312 temperature=424.418 | | Etotal =-9519.948 grad(E)=32.077 E(BOND)=2016.648 E(ANGL)=1685.781 | | E(DIHE)=2297.436 E(IMPR)=331.367 E(VDW )=389.612 E(ELEC)=-16283.438 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=30.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.107 E(kin)=30.166 temperature=2.063 | | Etotal =37.669 grad(E)=0.228 E(BOND)=37.549 E(ANGL)=27.692 | | E(DIHE)=9.552 E(IMPR)=9.639 E(VDW )=28.444 E(ELEC)=49.765 | | E(HARM)=0.000 E(CDIH)=3.012 E(NCS )=0.000 E(NOE )=5.511 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3209.841 E(kin)=6233.015 temperature=426.313 | | Etotal =-9442.855 grad(E)=32.212 E(BOND)=2020.018 E(ANGL)=1707.996 | | E(DIHE)=2280.759 E(IMPR)=352.823 E(VDW )=359.107 E(ELEC)=-16207.814 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=31.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=167.369 E(kin)=47.150 temperature=3.225 | | Etotal =142.292 grad(E)=0.258 E(BOND)=44.054 E(ANGL)=36.808 | | E(DIHE)=15.436 E(IMPR)=31.384 E(VDW )=46.909 E(ELEC)=127.265 | | E(HARM)=0.000 E(CDIH)=3.305 E(NCS )=0.000 E(NOE )=4.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.01617 0.00436 -0.03271 ang. mom. [amu A/ps] : 28953.58447-140202.85139 263707.08158 kin. ener. [Kcal/mol] : 0.39578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-3472.040 E(kin)=5894.021 temperature=403.127 | | Etotal =-9366.061 grad(E)=31.705 E(BOND)=2003.938 E(ANGL)=1746.228 | | E(DIHE)=2284.232 E(IMPR)=487.205 E(VDW )=350.002 E(ELEC)=-16283.080 | | E(HARM)=0.000 E(CDIH)=13.004 E(NCS )=0.000 E(NOE )=32.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3975.061 E(kin)=5820.735 temperature=398.114 | | Etotal =-9795.796 grad(E)=30.893 E(BOND)=2002.423 E(ANGL)=1581.798 | | E(DIHE)=2278.084 E(IMPR)=349.838 E(VDW )=355.397 E(ELEC)=-16419.631 | | E(HARM)=0.000 E(CDIH)=19.299 E(NCS )=0.000 E(NOE )=36.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3778.424 E(kin)=5908.186 temperature=404.096 | | Etotal =-9686.610 grad(E)=31.237 E(BOND)=1974.117 E(ANGL)=1637.360 | | E(DIHE)=2285.171 E(IMPR)=379.601 E(VDW )=346.534 E(ELEC)=-16352.409 | | E(HARM)=0.000 E(CDIH)=12.426 E(NCS )=0.000 E(NOE )=30.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.065 E(kin)=38.284 temperature=2.618 | | Etotal =131.564 grad(E)=0.265 E(BOND)=37.756 E(ANGL)=53.734 | | E(DIHE)=6.732 E(IMPR)=28.645 E(VDW )=16.016 E(ELEC)=49.140 | | E(HARM)=0.000 E(CDIH)=2.947 E(NCS )=0.000 E(NOE )=6.276 | | 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 590046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3988.888 E(kin)=5817.773 temperature=397.912 | | Etotal =-9806.660 grad(E)=31.221 E(BOND)=2006.406 E(ANGL)=1614.975 | | E(DIHE)=2289.975 E(IMPR)=349.055 E(VDW )=357.557 E(ELEC)=-16463.475 | | E(HARM)=0.000 E(CDIH)=6.758 E(NCS )=0.000 E(NOE )=32.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3958.262 E(kin)=5850.476 temperature=400.149 | | Etotal =-9808.738 grad(E)=30.980 E(BOND)=1953.392 E(ANGL)=1613.917 | | E(DIHE)=2280.984 E(IMPR)=347.324 E(VDW )=362.824 E(ELEC)=-16409.160 | | E(HARM)=0.000 E(CDIH)=11.871 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.943 E(kin)=36.693 temperature=2.510 | | Etotal =38.841 grad(E)=0.253 E(BOND)=32.596 E(ANGL)=30.806 | | E(DIHE)=4.811 E(IMPR)=8.138 E(VDW )=23.657 E(ELEC)=30.542 | | E(HARM)=0.000 E(CDIH)=3.938 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3868.343 E(kin)=5879.331 temperature=402.122 | | Etotal =-9747.674 grad(E)=31.109 E(BOND)=1963.755 E(ANGL)=1625.639 | | E(DIHE)=2283.078 E(IMPR)=363.462 E(VDW )=354.679 E(ELEC)=-16380.785 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=30.350 | | 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)=141.651 E(kin)=47.314 temperature=3.236 | | Etotal =114.619 grad(E)=0.289 E(BOND)=36.761 E(ANGL)=45.339 | | E(DIHE)=6.214 E(IMPR)=26.530 E(VDW )=21.781 E(ELEC)=49.789 | | E(HARM)=0.000 E(CDIH)=3.489 E(NCS )=0.000 E(NOE )=5.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3969.331 E(kin)=5781.323 temperature=395.419 | | Etotal =-9750.654 grad(E)=31.358 E(BOND)=1996.476 E(ANGL)=1638.627 | | E(DIHE)=2293.240 E(IMPR)=349.610 E(VDW )=332.193 E(ELEC)=-16405.878 | | E(HARM)=0.000 E(CDIH)=17.452 E(NCS )=0.000 E(NOE )=27.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3968.747 E(kin)=5845.724 temperature=399.824 | | Etotal =-9814.471 grad(E)=30.965 E(BOND)=1945.642 E(ANGL)=1615.831 | | E(DIHE)=2282.579 E(IMPR)=342.585 E(VDW )=346.662 E(ELEC)=-16393.914 | | E(HARM)=0.000 E(CDIH)=12.704 E(NCS )=0.000 E(NOE )=33.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.209 E(kin)=39.501 temperature=2.702 | | Etotal =43.902 grad(E)=0.341 E(BOND)=35.795 E(ANGL)=32.399 | | E(DIHE)=4.738 E(IMPR)=7.360 E(VDW )=13.039 E(ELEC)=26.049 | | E(HARM)=0.000 E(CDIH)=3.121 E(NCS )=0.000 E(NOE )=8.802 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3901.811 E(kin)=5868.129 temperature=401.356 | | Etotal =-9769.940 grad(E)=31.061 E(BOND)=1957.717 E(ANGL)=1622.369 | | E(DIHE)=2282.911 E(IMPR)=356.503 E(VDW )=352.007 E(ELEC)=-16385.161 | | E(HARM)=0.000 E(CDIH)=12.333 E(NCS )=0.000 E(NOE )=31.380 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.511 E(kin)=47.576 temperature=3.254 | | Etotal =101.943 grad(E)=0.315 E(BOND)=37.429 E(ANGL)=41.733 | | E(DIHE)=5.769 E(IMPR)=24.169 E(VDW )=19.678 E(ELEC)=43.785 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593234 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4113.953 E(kin)=5823.231 temperature=398.285 | | Etotal =-9937.184 grad(E)=31.144 E(BOND)=1954.901 E(ANGL)=1607.743 | | E(DIHE)=2292.400 E(IMPR)=384.067 E(VDW )=391.199 E(ELEC)=-16608.765 | | E(HARM)=0.000 E(CDIH)=11.757 E(NCS )=0.000 E(NOE )=29.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4020.691 E(kin)=5867.429 temperature=401.308 | | Etotal =-9888.120 grad(E)=30.880 E(BOND)=1932.610 E(ANGL)=1603.738 | | E(DIHE)=2290.552 E(IMPR)=352.110 E(VDW )=346.765 E(ELEC)=-16459.070 | | E(HARM)=0.000 E(CDIH)=12.343 E(NCS )=0.000 E(NOE )=32.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.643 E(kin)=33.901 temperature=2.319 | | Etotal =69.013 grad(E)=0.333 E(BOND)=28.350 E(ANGL)=24.660 | | E(DIHE)=6.729 E(IMPR)=14.340 E(VDW )=22.125 E(ELEC)=76.985 | | E(HARM)=0.000 E(CDIH)=2.242 E(NCS )=0.000 E(NOE )=3.912 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3931.531 E(kin)=5867.954 temperature=401.344 | | Etotal =-9799.485 grad(E)=31.016 E(BOND)=1951.440 E(ANGL)=1617.711 | | E(DIHE)=2284.822 E(IMPR)=355.405 E(VDW )=350.696 E(ELEC)=-16403.638 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=31.743 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.333 E(kin)=44.554 temperature=3.047 | | Etotal =107.720 grad(E)=0.329 E(BOND)=37.011 E(ANGL)=39.030 | | E(DIHE)=6.872 E(IMPR)=22.207 E(VDW )=20.444 E(ELEC)=62.799 | | E(HARM)=0.000 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=6.313 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.00462 0.07985 0.03182 ang. mom. [amu A/ps] :-173244.94172-149407.84589 49956.50423 kin. ener. [Kcal/mol] : 2.17167 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-4263.425 E(kin)=5506.308 temperature=376.609 | | Etotal =-9769.732 grad(E)=31.014 E(BOND)=1921.242 E(ANGL)=1655.227 | | E(DIHE)=2292.400 E(IMPR)=537.694 E(VDW )=391.199 E(ELEC)=-16608.765 | | E(HARM)=0.000 E(CDIH)=11.757 E(NCS )=0.000 E(NOE )=29.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4723.171 E(kin)=5499.873 temperature=376.169 | | Etotal =-10223.043 grad(E)=30.218 E(BOND)=1847.782 E(ANGL)=1587.080 | | E(DIHE)=2301.282 E(IMPR)=349.249 E(VDW )=354.261 E(ELEC)=-16713.451 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=35.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4529.666 E(kin)=5539.747 temperature=378.896 | | Etotal =-10069.414 grad(E)=30.356 E(BOND)=1876.861 E(ANGL)=1570.232 | | E(DIHE)=2295.462 E(IMPR)=383.694 E(VDW )=303.732 E(ELEC)=-16544.082 | | E(HARM)=0.000 E(CDIH)=12.097 E(NCS )=0.000 E(NOE )=32.591 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.347 E(kin)=49.035 temperature=3.354 | | Etotal =133.541 grad(E)=0.384 E(BOND)=35.582 E(ANGL)=46.359 | | E(DIHE)=8.597 E(IMPR)=40.930 E(VDW )=35.242 E(ELEC)=74.167 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 594471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4928.619 E(kin)=5446.561 temperature=372.522 | | Etotal =-10375.179 grad(E)=29.866 E(BOND)=1880.756 E(ANGL)=1514.345 | | E(DIHE)=2293.316 E(IMPR)=349.419 E(VDW )=473.236 E(ELEC)=-16921.473 | | E(HARM)=0.000 E(CDIH)=5.396 E(NCS )=0.000 E(NOE )=29.825 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4811.254 E(kin)=5505.630 temperature=376.563 | | Etotal =-10316.884 grad(E)=29.972 E(BOND)=1852.363 E(ANGL)=1532.989 | | E(DIHE)=2283.618 E(IMPR)=355.637 E(VDW )=393.994 E(ELEC)=-16778.277 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=31.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.502 E(kin)=39.173 temperature=2.679 | | Etotal =78.105 grad(E)=0.286 E(BOND)=38.022 E(ANGL)=37.367 | | E(DIHE)=8.619 E(IMPR)=11.920 E(VDW )=24.796 E(ELEC)=63.980 | | E(HARM)=0.000 E(CDIH)=3.765 E(NCS )=0.000 E(NOE )=5.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4670.460 E(kin)=5522.689 temperature=377.729 | | Etotal =-10193.149 grad(E)=30.164 E(BOND)=1864.612 E(ANGL)=1551.610 | | E(DIHE)=2289.540 E(IMPR)=369.665 E(VDW )=348.863 E(ELEC)=-16661.180 | | E(HARM)=0.000 E(CDIH)=11.767 E(NCS )=0.000 E(NOE )=31.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.190 E(kin)=47.545 temperature=3.252 | | Etotal =165.158 grad(E)=0.389 E(BOND)=38.806 E(ANGL)=46.038 | | E(DIHE)=10.448 E(IMPR)=33.249 E(VDW )=54.454 E(ELEC)=136.048 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=5.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597917 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4984.528 E(kin)=5588.183 temperature=382.209 | | Etotal =-10572.711 grad(E)=29.274 E(BOND)=1803.714 E(ANGL)=1452.134 | | E(DIHE)=2299.335 E(IMPR)=343.578 E(VDW )=558.398 E(ELEC)=-17078.305 | | E(HARM)=0.000 E(CDIH)=17.285 E(NCS )=0.000 E(NOE )=31.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4968.483 E(kin)=5492.733 temperature=375.680 | | Etotal =-10461.216 grad(E)=29.750 E(BOND)=1841.530 E(ANGL)=1503.667 | | E(DIHE)=2298.375 E(IMPR)=336.014 E(VDW )=539.343 E(ELEC)=-17025.475 | | E(HARM)=0.000 E(CDIH)=11.977 E(NCS )=0.000 E(NOE )=33.353 | | 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)=23.518 E(kin)=38.475 temperature=2.632 | | Etotal =40.568 grad(E)=0.248 E(BOND)=42.911 E(ANGL)=27.582 | | E(DIHE)=10.230 E(IMPR)=14.849 E(VDW )=21.988 E(ELEC)=49.081 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=2.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4769.801 E(kin)=5512.703 temperature=377.046 | | Etotal =-10282.505 grad(E)=30.026 E(BOND)=1856.918 E(ANGL)=1535.629 | | E(DIHE)=2292.485 E(IMPR)=358.448 E(VDW )=412.357 E(ELEC)=-16782.612 | | E(HARM)=0.000 E(CDIH)=11.837 E(NCS )=0.000 E(NOE )=32.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.706 E(kin)=46.903 temperature=3.208 | | Etotal =186.285 grad(E)=0.400 E(BOND)=41.667 E(ANGL)=46.662 | | E(DIHE)=11.181 E(IMPR)=32.590 E(VDW )=100.999 E(ELEC)=206.479 | | E(HARM)=0.000 E(CDIH)=3.240 E(NCS )=0.000 E(NOE )=4.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600063 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5157.474 E(kin)=5544.211 temperature=379.201 | | Etotal =-10701.686 grad(E)=29.100 E(BOND)=1778.617 E(ANGL)=1486.306 | | E(DIHE)=2273.023 E(IMPR)=358.972 E(VDW )=621.447 E(ELEC)=-17261.105 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=30.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5089.996 E(kin)=5502.531 temperature=376.351 | | Etotal =-10592.527 grad(E)=29.577 E(BOND)=1832.859 E(ANGL)=1490.869 | | E(DIHE)=2291.580 E(IMPR)=347.014 E(VDW )=616.951 E(ELEC)=-17209.819 | | E(HARM)=0.000 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=28.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.641 E(kin)=35.644 temperature=2.438 | | Etotal =49.977 grad(E)=0.287 E(BOND)=38.763 E(ANGL)=34.273 | | E(DIHE)=10.098 E(IMPR)=21.647 E(VDW )=30.641 E(ELEC)=77.136 | | E(HARM)=0.000 E(CDIH)=2.773 E(NCS )=0.000 E(NOE )=4.277 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4849.850 E(kin)=5510.160 temperature=376.872 | | Etotal =-10360.010 grad(E)=29.914 E(BOND)=1850.903 E(ANGL)=1524.439 | | E(DIHE)=2292.259 E(IMPR)=355.590 E(VDW )=463.505 E(ELEC)=-16889.414 | | E(HARM)=0.000 E(CDIH)=11.277 E(NCS )=0.000 E(NOE )=31.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=224.711 E(kin)=44.575 temperature=3.049 | | Etotal =211.359 grad(E)=0.422 E(BOND)=42.265 E(ANGL)=47.983 | | E(DIHE)=10.927 E(IMPR)=30.631 E(VDW )=125.435 E(ELEC)=260.159 | | E(HARM)=0.000 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=5.117 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.01255 -0.04701 -0.00121 ang. mom. [amu A/ps] :-207427.42826 37928.19339 12529.20098 kin. ener. [Kcal/mol] : 0.69428 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-5396.864 E(kin)=5147.046 temperature=352.037 | | Etotal =-10543.909 grad(E)=29.058 E(BOND)=1746.642 E(ANGL)=1532.468 | | E(DIHE)=2273.023 E(IMPR)=502.562 E(VDW )=621.447 E(ELEC)=-17261.105 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=30.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600274 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5799.851 E(kin)=5157.917 temperature=352.780 | | Etotal =-10957.768 grad(E)=28.788 E(BOND)=1735.531 E(ANGL)=1403.285 | | E(DIHE)=2326.292 E(IMPR)=341.890 E(VDW )=659.853 E(ELEC)=-17477.194 | | E(HARM)=0.000 E(CDIH)=14.615 E(NCS )=0.000 E(NOE )=37.960 | | 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)=-5647.610 E(kin)=5167.504 temperature=353.436 | | Etotal =-10815.114 grad(E)=28.979 E(BOND)=1781.932 E(ANGL)=1466.024 | | E(DIHE)=2305.121 E(IMPR)=371.569 E(VDW )=632.747 E(ELEC)=-17416.095 | | E(HARM)=0.000 E(CDIH)=11.445 E(NCS )=0.000 E(NOE )=32.143 | | 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 50 steps ----------------------- | E(kin)+E(total)=125.455 E(kin)=39.724 temperature=2.717 | | Etotal =108.194 grad(E)=0.285 E(BOND)=33.002 E(ANGL)=31.230 | | E(DIHE)=18.320 E(IMPR)=39.807 E(VDW )=18.086 E(ELEC)=69.505 | | E(HARM)=0.000 E(CDIH)=3.755 E(NCS )=0.000 E(NOE )=6.182 | | 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 600171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5841.095 E(kin)=5111.413 temperature=349.600 | | Etotal =-10952.507 grad(E)=28.747 E(BOND)=1730.406 E(ANGL)=1458.456 | | E(DIHE)=2308.948 E(IMPR)=361.761 E(VDW )=609.402 E(ELEC)=-17467.143 | | E(HARM)=0.000 E(CDIH)=8.317 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)=-5829.363 E(kin)=5121.030 temperature=350.257 | | Etotal =-10950.392 grad(E)=28.765 E(BOND)=1757.746 E(ANGL)=1433.177 | | E(DIHE)=2310.548 E(IMPR)=346.188 E(VDW )=677.474 E(ELEC)=-17525.251 | | E(HARM)=0.000 E(CDIH)=13.518 E(NCS )=0.000 E(NOE )=36.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.181 E(kin)=26.396 temperature=1.805 | | Etotal =25.329 grad(E)=0.181 E(BOND)=24.754 E(ANGL)=18.449 | | E(DIHE)=12.945 E(IMPR)=12.072 E(VDW )=25.885 E(ELEC)=31.174 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=1.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5738.486 E(kin)=5144.267 temperature=351.847 | | Etotal =-10882.753 grad(E)=28.872 E(BOND)=1769.839 E(ANGL)=1449.600 | | E(DIHE)=2307.835 E(IMPR)=358.879 E(VDW )=655.110 E(ELEC)=-17470.673 | | E(HARM)=0.000 E(CDIH)=12.482 E(NCS )=0.000 E(NOE )=34.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.162 E(kin)=40.956 temperature=2.801 | | Etotal =103.677 grad(E)=0.262 E(BOND)=31.578 E(ANGL)=30.456 | | E(DIHE)=16.093 E(IMPR)=32.035 E(VDW )=31.602 E(ELEC)=76.682 | | E(HARM)=0.000 E(CDIH)=3.722 E(NCS )=0.000 E(NOE )=4.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5774.868 E(kin)=5153.360 temperature=352.469 | | Etotal =-10928.228 grad(E)=28.762 E(BOND)=1732.658 E(ANGL)=1471.563 | | E(DIHE)=2296.506 E(IMPR)=333.693 E(VDW )=630.794 E(ELEC)=-17422.646 | | E(HARM)=0.000 E(CDIH)=5.838 E(NCS )=0.000 E(NOE )=23.366 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5830.466 E(kin)=5110.680 temperature=349.550 | | Etotal =-10941.146 grad(E)=28.733 E(BOND)=1753.371 E(ANGL)=1444.325 | | E(DIHE)=2289.337 E(IMPR)=338.922 E(VDW )=577.117 E(ELEC)=-17391.492 | | E(HARM)=0.000 E(CDIH)=12.279 E(NCS )=0.000 E(NOE )=34.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.626 E(kin)=34.833 temperature=2.382 | | Etotal =48.925 grad(E)=0.330 E(BOND)=26.541 E(ANGL)=25.600 | | E(DIHE)=8.969 E(IMPR)=10.116 E(VDW )=21.198 E(ELEC)=34.778 | | E(HARM)=0.000 E(CDIH)=3.095 E(NCS )=0.000 E(NOE )=4.249 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5769.146 E(kin)=5133.071 temperature=351.081 | | Etotal =-10902.217 grad(E)=28.826 E(BOND)=1764.350 E(ANGL)=1447.842 | | E(DIHE)=2301.669 E(IMPR)=352.227 E(VDW )=629.113 E(ELEC)=-17444.279 | | E(HARM)=0.000 E(CDIH)=12.414 E(NCS )=0.000 E(NOE )=34.448 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.898 E(kin)=42.111 temperature=2.880 | | Etotal =93.389 grad(E)=0.294 E(BOND)=30.982 E(ANGL)=29.035 | | E(DIHE)=16.598 E(IMPR)=28.404 E(VDW )=46.555 E(ELEC)=75.607 | | E(HARM)=0.000 E(CDIH)=3.527 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 | ------------------------------------------------------------------------------- NBONDS: found 601662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602264 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5912.733 E(kin)=5127.155 temperature=350.676 | | Etotal =-11039.888 grad(E)=28.791 E(BOND)=1719.853 E(ANGL)=1426.743 | | E(DIHE)=2290.799 E(IMPR)=365.151 E(VDW )=499.520 E(ELEC)=-17380.524 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=30.149 | | 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)=-5847.077 E(kin)=5134.200 temperature=351.158 | | Etotal =-10981.277 grad(E)=28.690 E(BOND)=1753.762 E(ANGL)=1421.233 | | E(DIHE)=2285.290 E(IMPR)=350.655 E(VDW )=592.772 E(ELEC)=-17427.975 | | E(HARM)=0.000 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=30.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.765 E(kin)=34.891 temperature=2.386 | | Etotal =58.379 grad(E)=0.329 E(BOND)=27.959 E(ANGL)=30.147 | | E(DIHE)=8.070 E(IMPR)=16.184 E(VDW )=38.829 E(ELEC)=27.016 | | E(HARM)=0.000 E(CDIH)=3.435 E(NCS )=0.000 E(NOE )=3.147 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-5788.629 E(kin)=5133.354 temperature=351.100 | | Etotal =-10921.982 grad(E)=28.792 E(BOND)=1761.703 E(ANGL)=1441.190 | | E(DIHE)=2297.574 E(IMPR)=351.834 E(VDW )=620.027 E(ELEC)=-17440.203 | | E(HARM)=0.000 E(CDIH)=12.340 E(NCS )=0.000 E(NOE )=33.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.841 E(kin)=40.430 temperature=2.765 | | Etotal =92.548 grad(E)=0.309 E(BOND)=30.600 E(ANGL)=31.500 | | E(DIHE)=16.529 E(IMPR)=25.904 E(VDW )=47.435 E(ELEC)=67.228 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.02284 -0.02384 -0.03719 ang. mom. [amu A/ps] :-169529.39459 -35845.99513-105617.91305 kin. ener. [Kcal/mol] : 0.72483 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-6099.101 E(kin)=4780.549 temperature=326.970 | | Etotal =-10879.651 grad(E)=28.875 E(BOND)=1691.026 E(ANGL)=1469.747 | | E(DIHE)=2290.799 E(IMPR)=511.212 E(VDW )=499.520 E(ELEC)=-17380.524 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=30.149 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6562.613 E(kin)=4817.476 temperature=329.496 | | Etotal =-11380.089 grad(E)=28.146 E(BOND)=1675.763 E(ANGL)=1359.309 | | E(DIHE)=2284.109 E(IMPR)=311.152 E(VDW )=605.654 E(ELEC)=-17661.788 | | E(HARM)=0.000 E(CDIH)=14.392 E(NCS )=0.000 E(NOE )=31.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6399.189 E(kin)=4809.643 temperature=328.960 | | Etotal =-11208.832 grad(E)=28.335 E(BOND)=1695.299 E(ANGL)=1401.745 | | E(DIHE)=2283.462 E(IMPR)=345.360 E(VDW )=563.129 E(ELEC)=-17544.216 | | E(HARM)=0.000 E(CDIH)=12.105 E(NCS )=0.000 E(NOE )=34.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.841 E(kin)=44.404 temperature=3.037 | | Etotal =127.442 grad(E)=0.337 E(BOND)=39.598 E(ANGL)=28.539 | | E(DIHE)=4.281 E(IMPR)=46.247 E(VDW )=43.357 E(ELEC)=96.391 | | E(HARM)=0.000 E(CDIH)=3.026 E(NCS )=0.000 E(NOE )=5.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604278 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6751.370 E(kin)=4746.527 temperature=324.643 | | Etotal =-11497.897 grad(E)=27.887 E(BOND)=1654.629 E(ANGL)=1361.067 | | E(DIHE)=2255.705 E(IMPR)=311.515 E(VDW )=708.209 E(ELEC)=-17835.861 | | E(HARM)=0.000 E(CDIH)=9.292 E(NCS )=0.000 E(NOE )=37.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6705.471 E(kin)=4773.133 temperature=326.463 | | Etotal =-11478.604 grad(E)=27.907 E(BOND)=1673.532 E(ANGL)=1365.803 | | E(DIHE)=2272.923 E(IMPR)=312.176 E(VDW )=647.100 E(ELEC)=-17797.358 | | E(HARM)=0.000 E(CDIH)=10.177 E(NCS )=0.000 E(NOE )=37.043 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.218 E(kin)=33.474 temperature=2.289 | | Etotal =35.848 grad(E)=0.163 E(BOND)=38.129 E(ANGL)=25.608 | | E(DIHE)=9.374 E(IMPR)=13.743 E(VDW )=43.793 E(ELEC)=62.247 | | E(HARM)=0.000 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=6.954 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6552.330 E(kin)=4791.388 temperature=327.711 | | Etotal =-11343.718 grad(E)=28.121 E(BOND)=1684.415 E(ANGL)=1383.774 | | E(DIHE)=2278.192 E(IMPR)=328.768 E(VDW )=605.114 E(ELEC)=-17670.787 | | E(HARM)=0.000 E(CDIH)=11.141 E(NCS )=0.000 E(NOE )=35.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=189.317 E(kin)=43.352 temperature=2.965 | | Etotal =164.187 grad(E)=0.341 E(BOND)=40.366 E(ANGL)=32.528 | | E(DIHE)=8.993 E(IMPR)=37.936 E(VDW )=60.511 E(ELEC)=150.344 | | E(HARM)=0.000 E(CDIH)=3.116 E(NCS )=0.000 E(NOE )=6.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606879 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6840.116 E(kin)=4747.741 temperature=324.726 | | Etotal =-11587.857 grad(E)=28.002 E(BOND)=1675.722 E(ANGL)=1313.466 | | E(DIHE)=2296.217 E(IMPR)=306.204 E(VDW )=655.778 E(ELEC)=-17886.948 | | E(HARM)=0.000 E(CDIH)=16.116 E(NCS )=0.000 E(NOE )=35.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6787.980 E(kin)=4763.169 temperature=325.781 | | Etotal =-11551.150 grad(E)=27.815 E(BOND)=1664.578 E(ANGL)=1351.574 | | E(DIHE)=2276.597 E(IMPR)=309.374 E(VDW )=680.215 E(ELEC)=-17874.460 | | E(HARM)=0.000 E(CDIH)=10.067 E(NCS )=0.000 E(NOE )=30.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.604 E(kin)=30.433 temperature=2.081 | | Etotal =44.579 grad(E)=0.176 E(BOND)=27.487 E(ANGL)=20.082 | | E(DIHE)=7.941 E(IMPR)=8.053 E(VDW )=20.088 E(ELEC)=32.006 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=2.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6630.880 E(kin)=4781.982 temperature=327.068 | | Etotal =-11412.862 grad(E)=28.019 E(BOND)=1677.803 E(ANGL)=1373.041 | | E(DIHE)=2277.660 E(IMPR)=322.303 E(VDW )=630.148 E(ELEC)=-17738.678 | | E(HARM)=0.000 E(CDIH)=10.783 E(NCS )=0.000 E(NOE )=34.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=191.281 E(kin)=41.696 temperature=2.852 | | Etotal =167.916 grad(E)=0.329 E(BOND)=37.757 E(ANGL)=32.714 | | E(DIHE)=8.689 E(IMPR)=32.629 E(VDW )=61.878 E(ELEC)=156.935 | | E(HARM)=0.000 E(CDIH)=3.084 E(NCS )=0.000 E(NOE )=5.776 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6926.327 E(kin)=4731.412 temperature=323.609 | | Etotal =-11657.739 grad(E)=27.804 E(BOND)=1682.786 E(ANGL)=1370.545 | | E(DIHE)=2280.767 E(IMPR)=298.987 E(VDW )=699.725 E(ELEC)=-18031.299 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=32.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6889.338 E(kin)=4761.775 temperature=325.686 | | Etotal =-11651.113 grad(E)=27.719 E(BOND)=1658.871 E(ANGL)=1352.094 | | E(DIHE)=2273.913 E(IMPR)=319.031 E(VDW )=647.025 E(ELEC)=-17945.905 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=35.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.364 E(kin)=24.228 temperature=1.657 | | Etotal =31.447 grad(E)=0.165 E(BOND)=25.162 E(ANGL)=18.496 | | E(DIHE)=8.010 E(IMPR)=14.184 E(VDW )=39.933 E(ELEC)=49.883 | | E(HARM)=0.000 E(CDIH)=2.514 E(NCS )=0.000 E(NOE )=3.287 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6695.495 E(kin)=4776.930 temperature=326.722 | | Etotal =-11472.425 grad(E)=27.944 E(BOND)=1673.070 E(ANGL)=1367.804 | | E(DIHE)=2276.724 E(IMPR)=321.485 E(VDW )=634.367 E(ELEC)=-17790.485 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=34.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=200.287 E(kin)=39.080 temperature=2.673 | | Etotal =178.989 grad(E)=0.324 E(BOND)=35.981 E(ANGL)=31.152 | | E(DIHE)=8.677 E(IMPR)=29.168 E(VDW )=57.652 E(ELEC)=164.759 | | E(HARM)=0.000 E(CDIH)=3.076 E(NCS )=0.000 E(NOE )=5.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.03013 0.00833 -0.01605 ang. mom. [amu A/ps] :-101067.24919 -2068.49320 61938.50865 kin. ener. [Kcal/mol] : 0.36191 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-7215.591 E(kin)=4309.955 temperature=294.783 | | Etotal =-11525.546 grad(E)=27.962 E(BOND)=1654.543 E(ANGL)=1414.779 | | E(DIHE)=2280.767 E(IMPR)=415.189 E(VDW )=699.725 E(ELEC)=-18031.299 | | E(HARM)=0.000 E(CDIH)=8.719 E(NCS )=0.000 E(NOE )=32.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609665 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7601.830 E(kin)=4377.997 temperature=299.437 | | Etotal =-11979.827 grad(E)=26.837 E(BOND)=1599.896 E(ANGL)=1254.904 | | E(DIHE)=2301.471 E(IMPR)=286.808 E(VDW )=652.210 E(ELEC)=-18124.629 | | E(HARM)=0.000 E(CDIH)=11.577 E(NCS )=0.000 E(NOE )=37.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7423.733 E(kin)=4434.072 temperature=303.272 | | Etotal =-11857.805 grad(E)=27.054 E(BOND)=1617.043 E(ANGL)=1292.591 | | E(DIHE)=2283.893 E(IMPR)=319.181 E(VDW )=637.694 E(ELEC)=-18053.132 | | E(HARM)=0.000 E(CDIH)=9.924 E(NCS )=0.000 E(NOE )=35.002 | | 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)=128.552 E(kin)=32.560 temperature=2.227 | | Etotal =122.674 grad(E)=0.344 E(BOND)=32.219 E(ANGL)=32.981 | | E(DIHE)=10.426 E(IMPR)=25.719 E(VDW )=24.609 E(ELEC)=69.120 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=2.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7588.900 E(kin)=4396.673 temperature=300.714 | | Etotal =-11985.573 grad(E)=26.721 E(BOND)=1635.968 E(ANGL)=1228.475 | | E(DIHE)=2288.900 E(IMPR)=281.039 E(VDW )=727.795 E(ELEC)=-18200.125 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=36.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7593.871 E(kin)=4384.884 temperature=299.908 | | Etotal =-11978.755 grad(E)=26.796 E(BOND)=1602.757 E(ANGL)=1257.171 | | E(DIHE)=2289.677 E(IMPR)=288.370 E(VDW )=712.505 E(ELEC)=-18175.172 | | E(HARM)=0.000 E(CDIH)=8.929 E(NCS )=0.000 E(NOE )=37.008 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.013 E(kin)=15.232 temperature=1.042 | | Etotal =15.941 grad(E)=0.133 E(BOND)=29.132 E(ANGL)=22.579 | | E(DIHE)=6.228 E(IMPR)=6.874 E(VDW )=23.675 E(ELEC)=29.524 | | E(HARM)=0.000 E(CDIH)=3.042 E(NCS )=0.000 E(NOE )=3.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7508.802 E(kin)=4409.478 temperature=301.590 | | Etotal =-11918.280 grad(E)=26.925 E(BOND)=1609.900 E(ANGL)=1274.881 | | E(DIHE)=2286.785 E(IMPR)=303.776 E(VDW )=675.099 E(ELEC)=-18114.152 | | E(HARM)=0.000 E(CDIH)=9.427 E(NCS )=0.000 E(NOE )=36.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.596 E(kin)=35.369 temperature=2.419 | | Etotal =106.342 grad(E)=0.291 E(BOND)=31.534 E(ANGL)=33.353 | | E(DIHE)=9.061 E(IMPR)=24.325 E(VDW )=44.522 E(ELEC)=80.920 | | E(HARM)=0.000 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=3.154 | | 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 610351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7671.154 E(kin)=4407.390 temperature=301.447 | | Etotal =-12078.544 grad(E)=26.564 E(BOND)=1637.940 E(ANGL)=1218.120 | | E(DIHE)=2281.840 E(IMPR)=277.529 E(VDW )=688.257 E(ELEC)=-18225.124 | | E(HARM)=0.000 E(CDIH)=11.783 E(NCS )=0.000 E(NOE )=31.112 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7637.220 E(kin)=4396.267 temperature=300.687 | | Etotal =-12033.487 grad(E)=26.769 E(BOND)=1597.452 E(ANGL)=1248.539 | | E(DIHE)=2285.570 E(IMPR)=289.679 E(VDW )=695.009 E(ELEC)=-18193.304 | | E(HARM)=0.000 E(CDIH)=11.512 E(NCS )=0.000 E(NOE )=32.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.275 E(kin)=19.721 temperature=1.349 | | Etotal =29.813 grad(E)=0.101 E(BOND)=29.578 E(ANGL)=16.888 | | E(DIHE)=6.328 E(IMPR)=15.375 E(VDW )=13.601 E(ELEC)=24.201 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=3.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7551.608 E(kin)=4405.074 temperature=301.289 | | Etotal =-11956.682 grad(E)=26.873 E(BOND)=1605.751 E(ANGL)=1266.100 | | E(DIHE)=2286.380 E(IMPR)=299.077 E(VDW )=681.736 E(ELEC)=-18140.536 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=34.688 | | 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 150 steps ----------------------- | E(kin)+E(total)=119.424 E(kin)=31.660 temperature=2.165 | | Etotal =103.850 grad(E)=0.255 E(BOND)=31.448 E(ANGL)=31.478 | | E(DIHE)=8.271 E(IMPR)=22.747 E(VDW )=38.357 E(ELEC)=77.155 | | E(HARM)=0.000 E(CDIH)=3.150 E(NCS )=0.000 E(NOE )=3.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612882 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7686.179 E(kin)=4380.510 temperature=299.609 | | Etotal =-12066.689 grad(E)=26.817 E(BOND)=1638.272 E(ANGL)=1206.425 | | E(DIHE)=2307.383 E(IMPR)=288.720 E(VDW )=747.575 E(ELEC)=-18292.532 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=31.551 | | 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)=-7699.577 E(kin)=4388.263 temperature=300.139 | | Etotal =-12087.840 grad(E)=26.710 E(BOND)=1584.978 E(ANGL)=1234.449 | | E(DIHE)=2283.060 E(IMPR)=285.294 E(VDW )=707.568 E(ELEC)=-18223.549 | | E(HARM)=0.000 E(CDIH)=10.234 E(NCS )=0.000 E(NOE )=30.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.989 E(kin)=23.583 temperature=1.613 | | Etotal =26.125 grad(E)=0.120 E(BOND)=28.096 E(ANGL)=19.978 | | E(DIHE)=7.758 E(IMPR)=18.239 E(VDW )=18.223 E(ELEC)=27.064 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=2.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7588.600 E(kin)=4400.871 temperature=301.002 | | Etotal =-11989.472 grad(E)=26.832 E(BOND)=1600.558 E(ANGL)=1258.187 | | E(DIHE)=2285.550 E(IMPR)=295.631 E(VDW )=688.194 E(ELEC)=-18161.289 | | E(HARM)=0.000 E(CDIH)=10.150 E(NCS )=0.000 E(NOE )=33.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.995 E(kin)=30.722 temperature=2.101 | | Etotal =107.167 grad(E)=0.240 E(BOND)=31.937 E(ANGL)=32.106 | | E(DIHE)=8.272 E(IMPR)=22.513 E(VDW )=36.216 E(ELEC)=77.070 | | E(HARM)=0.000 E(CDIH)=3.010 E(NCS )=0.000 E(NOE )=3.956 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.03857 0.05497 0.01586 ang. mom. [amu A/ps] :-151539.01990 -38322.22769 -5596.32427 kin. ener. [Kcal/mol] : 1.39523 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-7930.571 E(kin)=4034.121 temperature=275.917 | | Etotal =-11964.691 grad(E)=27.067 E(BOND)=1611.532 E(ANGL)=1246.894 | | E(DIHE)=2307.383 E(IMPR)=376.988 E(VDW )=747.575 E(ELEC)=-18292.532 | | E(HARM)=0.000 E(CDIH)=5.917 E(NCS )=0.000 E(NOE )=31.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 613605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8394.846 E(kin)=3988.926 temperature=272.826 | | Etotal =-12383.773 grad(E)=26.148 E(BOND)=1559.855 E(ANGL)=1170.480 | | E(DIHE)=2298.029 E(IMPR)=264.102 E(VDW )=721.365 E(ELEC)=-18440.949 | | E(HARM)=0.000 E(CDIH)=14.374 E(NCS )=0.000 E(NOE )=28.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8221.408 E(kin)=4076.373 temperature=278.807 | | Etotal =-12297.781 grad(E)=26.215 E(BOND)=1532.264 E(ANGL)=1165.805 | | E(DIHE)=2292.601 E(IMPR)=289.460 E(VDW )=682.924 E(ELEC)=-18300.445 | | E(HARM)=0.000 E(CDIH)=10.629 E(NCS )=0.000 E(NOE )=28.980 | | 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 50 steps ----------------------- | E(kin)+E(total)=152.719 E(kin)=41.602 temperature=2.845 | | Etotal =132.113 grad(E)=0.360 E(BOND)=30.562 E(ANGL)=25.930 | | E(DIHE)=5.699 E(IMPR)=28.954 E(VDW )=32.304 E(ELEC)=56.726 | | E(HARM)=0.000 E(CDIH)=3.294 E(NCS )=0.000 E(NOE )=1.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615249 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8584.066 E(kin)=3986.232 temperature=272.642 | | Etotal =-12570.298 grad(E)=25.834 E(BOND)=1560.175 E(ANGL)=1141.959 | | E(DIHE)=2288.421 E(IMPR)=271.048 E(VDW )=808.716 E(ELEC)=-18679.596 | | E(HARM)=0.000 E(CDIH)=6.471 E(NCS )=0.000 E(NOE )=32.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8478.005 E(kin)=4044.189 temperature=276.606 | | Etotal =-12522.194 grad(E)=25.825 E(BOND)=1512.664 E(ANGL)=1143.030 | | E(DIHE)=2296.157 E(IMPR)=274.186 E(VDW )=784.517 E(ELEC)=-18574.394 | | E(HARM)=0.000 E(CDIH)=11.485 E(NCS )=0.000 E(NOE )=30.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.762 E(kin)=24.196 temperature=1.655 | | Etotal =66.011 grad(E)=0.227 E(BOND)=32.896 E(ANGL)=26.513 | | E(DIHE)=6.389 E(IMPR)=12.659 E(VDW )=36.767 E(ELEC)=83.456 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=2.737 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8349.707 E(kin)=4060.281 temperature=277.707 | | Etotal =-12409.988 grad(E)=26.020 E(BOND)=1522.464 E(ANGL)=1154.417 | | E(DIHE)=2294.379 E(IMPR)=281.823 E(VDW )=733.721 E(ELEC)=-18437.419 | | E(HARM)=0.000 E(CDIH)=11.057 E(NCS )=0.000 E(NOE )=29.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=172.939 E(kin)=37.644 temperature=2.575 | | Etotal =153.284 grad(E)=0.359 E(BOND)=33.228 E(ANGL)=28.589 | | E(DIHE)=6.310 E(IMPR)=23.614 E(VDW )=61.465 E(ELEC)=154.445 | | E(HARM)=0.000 E(CDIH)=3.270 E(NCS )=0.000 E(NOE )=2.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8559.072 E(kin)=4054.348 temperature=277.301 | | Etotal =-12613.420 grad(E)=25.580 E(BOND)=1518.904 E(ANGL)=1130.329 | | E(DIHE)=2292.696 E(IMPR)=274.826 E(VDW )=835.147 E(ELEC)=-18708.471 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=31.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8566.705 E(kin)=4018.316 temperature=274.836 | | Etotal =-12585.021 grad(E)=25.706 E(BOND)=1506.067 E(ANGL)=1125.998 | | E(DIHE)=2297.469 E(IMPR)=277.607 E(VDW )=805.761 E(ELEC)=-18642.311 | | E(HARM)=0.000 E(CDIH)=9.610 E(NCS )=0.000 E(NOE )=34.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.996 E(kin)=20.995 temperature=1.436 | | Etotal =22.088 grad(E)=0.215 E(BOND)=34.217 E(ANGL)=16.013 | | E(DIHE)=7.500 E(IMPR)=6.745 E(VDW )=17.557 E(ELEC)=32.075 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8422.039 E(kin)=4046.293 temperature=276.750 | | Etotal =-12468.332 grad(E)=25.915 E(BOND)=1516.998 E(ANGL)=1144.944 | | E(DIHE)=2295.409 E(IMPR)=280.418 E(VDW )=757.734 E(ELEC)=-18505.716 | | E(HARM)=0.000 E(CDIH)=10.574 E(NCS )=0.000 E(NOE )=31.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=174.441 E(kin)=38.509 temperature=2.634 | | Etotal =150.448 grad(E)=0.351 E(BOND)=34.440 E(ANGL)=28.458 | | E(DIHE)=6.886 E(IMPR)=19.770 E(VDW )=61.439 E(ELEC)=159.919 | | E(HARM)=0.000 E(CDIH)=3.189 E(NCS )=0.000 E(NOE )=4.292 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 619421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8677.408 E(kin)=4006.153 temperature=274.004 | | Etotal =-12683.560 grad(E)=25.519 E(BOND)=1506.678 E(ANGL)=1085.157 | | E(DIHE)=2275.196 E(IMPR)=280.282 E(VDW )=852.580 E(ELEC)=-18724.321 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=31.137 | | 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)=-8633.355 E(kin)=4034.378 temperature=275.935 | | Etotal =-12667.733 grad(E)=25.636 E(BOND)=1500.354 E(ANGL)=1122.655 | | E(DIHE)=2281.668 E(IMPR)=271.929 E(VDW )=835.899 E(ELEC)=-18721.293 | | E(HARM)=0.000 E(CDIH)=9.612 E(NCS )=0.000 E(NOE )=31.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.055 E(kin)=27.840 temperature=1.904 | | Etotal =48.557 grad(E)=0.166 E(BOND)=33.795 E(ANGL)=22.474 | | E(DIHE)=8.327 E(IMPR)=7.885 E(VDW )=28.453 E(ELEC)=34.755 | | E(HARM)=0.000 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=1.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8474.868 E(kin)=4043.314 temperature=276.546 | | Etotal =-12518.182 grad(E)=25.845 E(BOND)=1512.837 E(ANGL)=1139.372 | | E(DIHE)=2291.974 E(IMPR)=278.296 E(VDW )=777.276 E(ELEC)=-18559.610 | | E(HARM)=0.000 E(CDIH)=10.334 E(NCS )=0.000 E(NOE )=31.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=178.181 E(kin)=36.505 temperature=2.497 | | Etotal =158.179 grad(E)=0.337 E(BOND)=35.029 E(ANGL)=28.754 | | E(DIHE)=9.397 E(IMPR)=17.950 E(VDW )=64.645 E(ELEC)=167.918 | | E(HARM)=0.000 E(CDIH)=2.941 E(NCS )=0.000 E(NOE )=3.819 | | 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] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.01339 0.00099 0.00551 ang. mom. [amu A/ps] :-110046.70083 83278.81475 53445.09258 kin. ener. [Kcal/mol] : 0.06172 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-8903.447 E(kin)=3682.428 temperature=251.863 | | Etotal =-12585.876 grad(E)=26.061 E(BOND)=1482.018 E(ANGL)=1123.726 | | E(DIHE)=2275.196 E(IMPR)=364.058 E(VDW )=852.580 E(ELEC)=-18724.321 | | E(HARM)=0.000 E(CDIH)=9.730 E(NCS )=0.000 E(NOE )=31.137 | | 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 621464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9311.453 E(kin)=3746.938 temperature=256.275 | | Etotal =-13058.391 grad(E)=24.940 E(BOND)=1439.588 E(ANGL)=1063.675 | | E(DIHE)=2285.111 E(IMPR)=263.930 E(VDW )=792.769 E(ELEC)=-18945.640 | | E(HARM)=0.000 E(CDIH)=8.346 E(NCS )=0.000 E(NOE )=33.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9158.901 E(kin)=3706.337 temperature=253.498 | | Etotal =-12865.238 grad(E)=25.448 E(BOND)=1458.616 E(ANGL)=1087.586 | | E(DIHE)=2284.264 E(IMPR)=278.362 E(VDW )=786.024 E(ELEC)=-18803.754 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=32.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.966 E(kin)=31.834 temperature=2.177 | | Etotal =105.903 grad(E)=0.260 E(BOND)=39.540 E(ANGL)=21.567 | | E(DIHE)=6.430 E(IMPR)=20.586 E(VDW )=30.118 E(ELEC)=51.857 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9420.855 E(kin)=3637.412 temperature=248.784 | | Etotal =-13058.267 grad(E)=25.265 E(BOND)=1535.578 E(ANGL)=1063.010 | | E(DIHE)=2279.312 E(IMPR)=256.519 E(VDW )=878.198 E(ELEC)=-19105.821 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=27.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9399.254 E(kin)=3666.451 temperature=250.770 | | Etotal =-13065.705 grad(E)=25.052 E(BOND)=1444.949 E(ANGL)=1042.088 | | E(DIHE)=2284.284 E(IMPR)=269.135 E(VDW )=865.506 E(ELEC)=-19011.022 | | E(HARM)=0.000 E(CDIH)=9.094 E(NCS )=0.000 E(NOE )=30.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.585 E(kin)=27.397 temperature=1.874 | | Etotal =34.174 grad(E)=0.187 E(BOND)=37.542 E(ANGL)=18.442 | | E(DIHE)=5.902 E(IMPR)=11.737 E(VDW )=29.944 E(ELEC)=54.302 | | E(HARM)=0.000 E(CDIH)=3.024 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9279.077 E(kin)=3686.394 temperature=252.134 | | Etotal =-12965.471 grad(E)=25.250 E(BOND)=1451.783 E(ANGL)=1064.837 | | E(DIHE)=2284.274 E(IMPR)=273.749 E(VDW )=825.765 E(ELEC)=-18907.388 | | E(HARM)=0.000 E(CDIH)=10.062 E(NCS )=0.000 E(NOE )=31.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.746 E(kin)=35.773 temperature=2.447 | | Etotal =127.430 grad(E)=0.301 E(BOND)=39.155 E(ANGL)=30.334 | | E(DIHE)=6.172 E(IMPR)=17.380 E(VDW )=49.812 E(ELEC)=116.443 | | E(HARM)=0.000 E(CDIH)=3.287 E(NCS )=0.000 E(NOE )=3.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624009 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625407 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9501.648 E(kin)=3631.914 temperature=248.408 | | Etotal =-13133.561 grad(E)=25.081 E(BOND)=1479.193 E(ANGL)=1064.643 | | E(DIHE)=2291.779 E(IMPR)=261.852 E(VDW )=911.629 E(ELEC)=-19175.014 | | E(HARM)=0.000 E(CDIH)=8.113 E(NCS )=0.000 E(NOE )=24.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9461.223 E(kin)=3665.026 temperature=250.673 | | Etotal =-13126.248 grad(E)=24.927 E(BOND)=1438.146 E(ANGL)=1046.853 | | E(DIHE)=2285.586 E(IMPR)=257.736 E(VDW )=913.633 E(ELEC)=-19104.624 | | E(HARM)=0.000 E(CDIH)=9.911 E(NCS )=0.000 E(NOE )=26.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.403 E(kin)=20.472 temperature=1.400 | | Etotal =32.201 grad(E)=0.148 E(BOND)=26.249 E(ANGL)=21.073 | | E(DIHE)=6.626 E(IMPR)=9.813 E(VDW )=19.122 E(ELEC)=34.255 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=4.614 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9339.792 E(kin)=3679.271 temperature=251.647 | | Etotal =-13019.064 grad(E)=25.143 E(BOND)=1447.237 E(ANGL)=1058.842 | | E(DIHE)=2284.711 E(IMPR)=268.411 E(VDW )=855.054 E(ELEC)=-18973.133 | | E(HARM)=0.000 E(CDIH)=10.012 E(NCS )=0.000 E(NOE )=29.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.905 E(kin)=33.081 temperature=2.263 | | Etotal =130.059 grad(E)=0.301 E(BOND)=35.959 E(ANGL)=28.867 | | E(DIHE)=6.357 E(IMPR)=17.043 E(VDW )=59.091 E(ELEC)=134.444 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627275 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9617.350 E(kin)=3644.047 temperature=249.238 | | Etotal =-13261.397 grad(E)=24.790 E(BOND)=1464.683 E(ANGL)=1009.964 | | E(DIHE)=2288.876 E(IMPR)=279.306 E(VDW )=927.648 E(ELEC)=-19270.065 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=28.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9532.181 E(kin)=3669.947 temperature=251.009 | | Etotal =-13202.128 grad(E)=24.800 E(BOND)=1435.258 E(ANGL)=1030.945 | | E(DIHE)=2294.238 E(IMPR)=264.573 E(VDW )=921.292 E(ELEC)=-19186.007 | | E(HARM)=0.000 E(CDIH)=9.743 E(NCS )=0.000 E(NOE )=27.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.484 E(kin)=25.684 temperature=1.757 | | Etotal =56.775 grad(E)=0.143 E(BOND)=29.392 E(ANGL)=16.709 | | E(DIHE)=5.178 E(IMPR)=9.603 E(VDW )=14.156 E(ELEC)=60.225 | | E(HARM)=0.000 E(CDIH)=3.079 E(NCS )=0.000 E(NOE )=2.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9387.889 E(kin)=3676.940 temperature=251.488 | | Etotal =-13064.830 grad(E)=25.057 E(BOND)=1444.242 E(ANGL)=1051.868 | | E(DIHE)=2287.093 E(IMPR)=267.452 E(VDW )=871.614 E(ELEC)=-19026.352 | | E(HARM)=0.000 E(CDIH)=9.945 E(NCS )=0.000 E(NOE )=29.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.570 E(kin)=31.654 temperature=2.165 | | Etotal =140.627 grad(E)=0.309 E(BOND)=34.824 E(ANGL)=28.995 | | E(DIHE)=7.350 E(IMPR)=15.609 E(VDW )=59.089 E(ELEC)=151.525 | | E(HARM)=0.000 E(CDIH)=3.153 E(NCS )=0.000 E(NOE )=4.310 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.00654 -0.00914 -0.03296 ang. mom. [amu A/ps] : -44498.42120 13832.22943 5844.02105 kin. ener. [Kcal/mol] : 0.35538 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-9859.282 E(kin)=3302.951 temperature=225.908 | | Etotal =-13162.232 grad(E)=25.669 E(BOND)=1443.661 E(ANGL)=1045.891 | | E(DIHE)=2288.876 E(IMPR)=363.567 E(VDW )=927.648 E(ELEC)=-19270.065 | | E(HARM)=0.000 E(CDIH)=9.652 E(NCS )=0.000 E(NOE )=28.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10290.198 E(kin)=3330.345 temperature=227.782 | | Etotal =-13620.543 grad(E)=24.236 E(BOND)=1358.399 E(ANGL)=999.475 | | E(DIHE)=2273.053 E(IMPR)=276.729 E(VDW )=967.545 E(ELEC)=-19531.124 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=29.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10119.551 E(kin)=3342.325 temperature=228.601 | | Etotal =-13461.877 grad(E)=24.460 E(BOND)=1365.888 E(ANGL)=1003.430 | | E(DIHE)=2286.885 E(IMPR)=285.290 E(VDW )=898.673 E(ELEC)=-19342.349 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=30.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.724 E(kin)=25.363 temperature=1.735 | | Etotal =104.290 grad(E)=0.229 E(BOND)=27.724 E(ANGL)=24.293 | | E(DIHE)=5.121 E(IMPR)=11.465 E(VDW )=27.051 E(ELEC)=76.001 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=2.430 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627104 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10370.642 E(kin)=3296.444 temperature=225.463 | | Etotal =-13667.086 grad(E)=23.993 E(BOND)=1383.248 E(ANGL)=963.954 | | E(DIHE)=2282.854 E(IMPR)=259.425 E(VDW )=978.581 E(ELEC)=-19579.119 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=33.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10352.143 E(kin)=3298.562 temperature=225.608 | | Etotal =-13650.706 grad(E)=24.067 E(BOND)=1348.724 E(ANGL)=963.303 | | E(DIHE)=2279.937 E(IMPR)=268.123 E(VDW )=982.227 E(ELEC)=-19533.201 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=29.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.175 E(kin)=17.391 temperature=1.189 | | Etotal =18.458 grad(E)=0.174 E(BOND)=31.362 E(ANGL)=16.004 | | E(DIHE)=5.532 E(IMPR)=12.421 E(VDW )=10.739 E(ELEC)=27.366 | | E(HARM)=0.000 E(CDIH)=2.469 E(NCS )=0.000 E(NOE )=2.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10235.847 E(kin)=3320.444 temperature=227.105 | | Etotal =-13556.291 grad(E)=24.264 E(BOND)=1357.306 E(ANGL)=983.366 | | E(DIHE)=2283.411 E(IMPR)=276.706 E(VDW )=940.450 E(ELEC)=-19437.775 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=30.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.317 E(kin)=30.849 temperature=2.110 | | Etotal =120.510 grad(E)=0.283 E(BOND)=30.818 E(ANGL)=28.735 | | E(DIHE)=6.363 E(IMPR)=14.715 E(VDW )=46.571 E(ELEC)=111.214 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=2.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10419.977 E(kin)=3295.135 temperature=225.374 | | Etotal =-13715.112 grad(E)=23.927 E(BOND)=1329.453 E(ANGL)=951.926 | | E(DIHE)=2292.595 E(IMPR)=261.044 E(VDW )=973.154 E(ELEC)=-19569.777 | | E(HARM)=0.000 E(CDIH)=7.773 E(NCS )=0.000 E(NOE )=38.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10397.686 E(kin)=3295.848 temperature=225.423 | | Etotal =-13693.534 grad(E)=24.003 E(BOND)=1334.223 E(ANGL)=952.739 | | E(DIHE)=2283.100 E(IMPR)=264.692 E(VDW )=925.035 E(ELEC)=-19495.652 | | E(HARM)=0.000 E(CDIH)=8.227 E(NCS )=0.000 E(NOE )=34.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.836 E(kin)=22.557 temperature=1.543 | | Etotal =28.367 grad(E)=0.165 E(BOND)=29.962 E(ANGL)=18.488 | | E(DIHE)=6.606 E(IMPR)=10.155 E(VDW )=29.512 E(ELEC)=40.053 | | E(HARM)=0.000 E(CDIH)=1.864 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10289.794 E(kin)=3312.245 temperature=226.544 | | Etotal =-13602.039 grad(E)=24.177 E(BOND)=1349.612 E(ANGL)=973.157 | | E(DIHE)=2283.308 E(IMPR)=272.702 E(VDW )=935.312 E(ELEC)=-19457.068 | | E(HARM)=0.000 E(CDIH)=9.406 E(NCS )=0.000 E(NOE )=31.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.526 E(kin)=30.635 temperature=2.095 | | Etotal =118.894 grad(E)=0.278 E(BOND)=32.416 E(ANGL)=29.544 | | E(DIHE)=6.447 E(IMPR)=14.519 E(VDW )=42.297 E(ELEC)=97.595 | | E(HARM)=0.000 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=3.438 | | 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 629178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10453.955 E(kin)=3301.152 temperature=225.785 | | Etotal =-13755.107 grad(E)=23.942 E(BOND)=1340.207 E(ANGL)=955.466 | | E(DIHE)=2276.226 E(IMPR)=277.832 E(VDW )=988.238 E(ELEC)=-19630.561 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=31.878 | | 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)=-10416.766 E(kin)=3293.994 temperature=225.296 | | Etotal =-13710.760 grad(E)=23.964 E(BOND)=1343.463 E(ANGL)=961.100 | | E(DIHE)=2272.862 E(IMPR)=262.658 E(VDW )=1008.704 E(ELEC)=-19603.763 | | E(HARM)=0.000 E(CDIH)=9.577 E(NCS )=0.000 E(NOE )=34.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.978 E(kin)=19.818 temperature=1.355 | | Etotal =27.355 grad(E)=0.138 E(BOND)=25.282 E(ANGL)=10.929 | | E(DIHE)=7.424 E(IMPR)=8.839 E(VDW )=17.491 E(ELEC)=23.722 | | E(HARM)=0.000 E(CDIH)=2.244 E(NCS )=0.000 E(NOE )=1.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10321.537 E(kin)=3307.682 temperature=226.232 | | Etotal =-13629.219 grad(E)=24.124 E(BOND)=1348.075 E(ANGL)=970.143 | | E(DIHE)=2280.696 E(IMPR)=270.191 E(VDW )=953.660 E(ELEC)=-19493.741 | | E(HARM)=0.000 E(CDIH)=9.449 E(NCS )=0.000 E(NOE )=32.309 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=134.540 E(kin)=29.402 temperature=2.011 | | Etotal =114.040 grad(E)=0.267 E(BOND)=30.903 E(ANGL)=26.679 | | E(DIHE)=8.087 E(IMPR)=14.019 E(VDW )=49.277 E(ELEC)=106.392 | | E(HARM)=0.000 E(CDIH)=2.436 E(NCS )=0.000 E(NOE )=3.371 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.00559 0.00202 0.03257 ang. mom. [amu A/ps] : -93644.81525-137447.20720 -70387.12241 kin. ener. [Kcal/mol] : 0.32132 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-10811.325 E(kin)=2909.800 temperature=199.018 | | Etotal =-13721.125 grad(E)=24.159 E(BOND)=1319.565 E(ANGL)=991.341 | | E(DIHE)=2276.226 E(IMPR)=296.582 E(VDW )=988.238 E(ELEC)=-19630.561 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=31.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631236 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11184.638 E(kin)=2949.814 temperature=201.755 | | Etotal =-14134.452 grad(E)=22.466 E(BOND)=1281.903 E(ANGL)=866.942 | | E(DIHE)=2286.943 E(IMPR)=222.526 E(VDW )=989.277 E(ELEC)=-19825.643 | | E(HARM)=0.000 E(CDIH)=13.751 E(NCS )=0.000 E(NOE )=29.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11056.504 E(kin)=2969.063 temperature=203.072 | | Etotal =-14025.567 grad(E)=23.005 E(BOND)=1269.453 E(ANGL)=907.318 | | E(DIHE)=2275.279 E(IMPR)=249.167 E(VDW )=976.285 E(ELEC)=-19747.917 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=34.546 | | 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)=125.360 E(kin)=33.498 temperature=2.291 | | Etotal =104.264 grad(E)=0.277 E(BOND)=25.713 E(ANGL)=25.354 | | E(DIHE)=7.512 E(IMPR)=10.722 E(VDW )=12.744 E(ELEC)=58.508 | | E(HARM)=0.000 E(CDIH)=1.817 E(NCS )=0.000 E(NOE )=2.314 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11250.710 E(kin)=2934.856 temperature=200.732 | | Etotal =-14185.566 grad(E)=22.750 E(BOND)=1294.502 E(ANGL)=866.090 | | E(DIHE)=2283.293 E(IMPR)=247.317 E(VDW )=1012.448 E(ELEC)=-19927.041 | | E(HARM)=0.000 E(CDIH)=8.667 E(NCS )=0.000 E(NOE )=29.158 | | 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)=-11227.554 E(kin)=2932.981 temperature=200.604 | | Etotal =-14160.535 grad(E)=22.671 E(BOND)=1253.271 E(ANGL)=881.651 | | E(DIHE)=2280.921 E(IMPR)=242.104 E(VDW )=1009.748 E(ELEC)=-19868.218 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=31.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.876 E(kin)=17.442 temperature=1.193 | | Etotal =19.481 grad(E)=0.129 E(BOND)=23.541 E(ANGL)=13.880 | | E(DIHE)=5.498 E(IMPR)=7.207 E(VDW )=18.801 E(ELEC)=41.422 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=5.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11142.029 E(kin)=2951.022 temperature=201.838 | | Etotal =-14093.051 grad(E)=22.838 E(BOND)=1261.362 E(ANGL)=894.485 | | E(DIHE)=2278.100 E(IMPR)=245.635 E(VDW )=993.017 E(ELEC)=-19808.067 | | E(HARM)=0.000 E(CDIH)=9.511 E(NCS )=0.000 E(NOE )=32.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.751 E(kin)=32.228 temperature=2.204 | | Etotal =100.893 grad(E)=0.273 E(BOND)=25.945 E(ANGL)=24.133 | | E(DIHE)=7.162 E(IMPR)=9.794 E(VDW )=23.193 E(ELEC)=78.661 | | E(HARM)=0.000 E(CDIH)=2.449 E(NCS )=0.000 E(NOE )=4.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630887 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11293.025 E(kin)=2942.828 temperature=201.277 | | Etotal =-14235.853 grad(E)=22.515 E(BOND)=1238.030 E(ANGL)=864.794 | | E(DIHE)=2279.898 E(IMPR)=247.397 E(VDW )=1000.181 E(ELEC)=-19907.607 | | E(HARM)=0.000 E(CDIH)=6.334 E(NCS )=0.000 E(NOE )=35.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11276.338 E(kin)=2929.182 temperature=200.344 | | Etotal =-14205.520 grad(E)=22.577 E(BOND)=1248.975 E(ANGL)=867.671 | | E(DIHE)=2283.332 E(IMPR)=240.550 E(VDW )=1011.108 E(ELEC)=-19895.345 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=29.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.390 E(kin)=18.054 temperature=1.235 | | Etotal =18.286 grad(E)=0.134 E(BOND)=23.228 E(ANGL)=14.974 | | E(DIHE)=4.246 E(IMPR)=8.187 E(VDW )=12.674 E(ELEC)=26.707 | | E(HARM)=0.000 E(CDIH)=1.681 E(NCS )=0.000 E(NOE )=3.163 | | 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)=-11186.799 E(kin)=2943.742 temperature=201.340 | | Etotal =-14130.541 grad(E)=22.751 E(BOND)=1257.233 E(ANGL)=885.547 | | E(DIHE)=2279.844 E(IMPR)=243.940 E(VDW )=999.047 E(ELEC)=-19837.160 | | E(HARM)=0.000 E(CDIH)=9.300 E(NCS )=0.000 E(NOE )=31.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.339 E(kin)=30.118 temperature=2.060 | | Etotal =98.532 grad(E)=0.266 E(BOND)=25.743 E(ANGL)=24.956 | | E(DIHE)=6.803 E(IMPR)=9.594 E(VDW )=22.020 E(ELEC)=77.817 | | E(HARM)=0.000 E(CDIH)=2.242 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 631457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11303.411 E(kin)=2917.821 temperature=199.567 | | Etotal =-14221.232 grad(E)=22.594 E(BOND)=1253.716 E(ANGL)=891.762 | | E(DIHE)=2255.997 E(IMPR)=235.983 E(VDW )=1055.923 E(ELEC)=-19952.446 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=30.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11308.509 E(kin)=2924.865 temperature=200.049 | | Etotal =-14233.374 grad(E)=22.525 E(BOND)=1245.408 E(ANGL)=874.195 | | E(DIHE)=2265.262 E(IMPR)=243.480 E(VDW )=1012.058 E(ELEC)=-19915.504 | | E(HARM)=0.000 E(CDIH)=8.081 E(NCS )=0.000 E(NOE )=33.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.802 E(kin)=19.932 temperature=1.363 | | Etotal =21.546 grad(E)=0.211 E(BOND)=25.269 E(ANGL)=23.551 | | E(DIHE)=6.835 E(IMPR)=7.990 E(VDW )=14.510 E(ELEC)=24.703 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11217.226 E(kin)=2939.023 temperature=201.017 | | Etotal =-14156.249 grad(E)=22.694 E(BOND)=1254.277 E(ANGL)=882.709 | | E(DIHE)=2276.198 E(IMPR)=243.825 E(VDW )=1002.300 E(ELEC)=-19856.746 | | E(HARM)=0.000 E(CDIH)=8.995 E(NCS )=0.000 E(NOE )=32.192 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.138 E(kin)=29.094 temperature=1.990 | | Etotal =96.852 grad(E)=0.272 E(BOND)=26.132 E(ANGL)=25.098 | | E(DIHE)=9.288 E(IMPR)=9.221 E(VDW )=21.167 E(ELEC)=76.453 | | E(HARM)=0.000 E(CDIH)=2.298 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.01310 -0.01967 0.02344 ang. mom. [amu A/ps] : 92418.38608 81250.90320-104844.54639 kin. ener. [Kcal/mol] : 0.32481 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-11668.856 E(kin)=2529.839 temperature=173.031 | | Etotal =-14198.694 grad(E)=22.681 E(BOND)=1236.154 E(ANGL)=925.157 | | E(DIHE)=2255.997 E(IMPR)=242.688 E(VDW )=1055.923 E(ELEC)=-19952.446 | | E(HARM)=0.000 E(CDIH)=7.418 E(NCS )=0.000 E(NOE )=30.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632484 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12009.137 E(kin)=2579.067 temperature=176.398 | | Etotal =-14588.204 grad(E)=21.516 E(BOND)=1193.058 E(ANGL)=801.139 | | E(DIHE)=2274.340 E(IMPR)=215.371 E(VDW )=994.710 E(ELEC)=-20108.014 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=31.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11859.721 E(kin)=2601.165 temperature=177.909 | | Etotal =-14460.886 grad(E)=21.724 E(BOND)=1195.596 E(ANGL)=827.573 | | E(DIHE)=2265.590 E(IMPR)=219.237 E(VDW )=958.911 E(ELEC)=-19968.744 | | E(HARM)=0.000 E(CDIH)=9.198 E(NCS )=0.000 E(NOE )=31.753 | | 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)=113.627 E(kin)=25.795 temperature=1.764 | | Etotal =107.481 grad(E)=0.405 E(BOND)=21.845 E(ANGL)=25.933 | | E(DIHE)=6.188 E(IMPR)=12.433 E(VDW )=36.375 E(ELEC)=66.900 | | E(HARM)=0.000 E(CDIH)=1.503 E(NCS )=0.000 E(NOE )=3.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12105.650 E(kin)=2560.278 temperature=175.113 | | Etotal =-14665.928 grad(E)=21.377 E(BOND)=1181.403 E(ANGL)=799.016 | | E(DIHE)=2263.938 E(IMPR)=223.000 E(VDW )=1072.128 E(ELEC)=-20248.085 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=33.015 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12074.144 E(kin)=2570.057 temperature=175.781 | | Etotal =-14644.201 grad(E)=21.282 E(BOND)=1175.553 E(ANGL)=795.765 | | E(DIHE)=2269.855 E(IMPR)=211.354 E(VDW )=1041.915 E(ELEC)=-20180.662 | | E(HARM)=0.000 E(CDIH)=9.718 E(NCS )=0.000 E(NOE )=32.301 | | 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)=25.441 E(kin)=17.523 temperature=1.198 | | Etotal =25.222 grad(E)=0.209 E(BOND)=25.098 E(ANGL)=15.348 | | E(DIHE)=2.794 E(IMPR)=7.335 E(VDW )=21.848 E(ELEC)=57.809 | | E(HARM)=0.000 E(CDIH)=2.202 E(NCS )=0.000 E(NOE )=1.557 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11966.933 E(kin)=2585.611 temperature=176.845 | | Etotal =-14552.543 grad(E)=21.503 E(BOND)=1185.575 E(ANGL)=811.669 | | E(DIHE)=2267.722 E(IMPR)=215.295 E(VDW )=1000.413 E(ELEC)=-20074.703 | | E(HARM)=0.000 E(CDIH)=9.458 E(NCS )=0.000 E(NOE )=32.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.180 E(kin)=26.984 temperature=1.846 | | Etotal =120.396 grad(E)=0.391 E(BOND)=25.573 E(ANGL)=26.589 | | E(DIHE)=5.253 E(IMPR)=10.942 E(VDW )=51.212 E(ELEC)=123.028 | | E(HARM)=0.000 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=2.617 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635242 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12171.620 E(kin)=2593.697 temperature=177.398 | | Etotal =-14765.317 grad(E)=20.911 E(BOND)=1160.396 E(ANGL)=772.685 | | E(DIHE)=2270.694 E(IMPR)=208.792 E(VDW )=1143.486 E(ELEC)=-20364.880 | | E(HARM)=0.000 E(CDIH)=10.017 E(NCS )=0.000 E(NOE )=33.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12144.316 E(kin)=2566.967 temperature=175.570 | | Etotal =-14711.283 grad(E)=21.128 E(BOND)=1178.280 E(ANGL)=801.388 | | E(DIHE)=2267.679 E(IMPR)=215.708 E(VDW )=1131.238 E(ELEC)=-20348.151 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=34.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.100 E(kin)=14.039 temperature=0.960 | | Etotal =22.863 grad(E)=0.126 E(BOND)=29.023 E(ANGL)=14.671 | | E(DIHE)=4.900 E(IMPR)=7.627 E(VDW )=28.533 E(ELEC)=50.302 | | E(HARM)=0.000 E(CDIH)=1.512 E(NCS )=0.000 E(NOE )=2.233 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12026.060 E(kin)=2579.396 temperature=176.420 | | Etotal =-14605.457 grad(E)=21.378 E(BOND)=1183.143 E(ANGL)=808.242 | | E(DIHE)=2267.708 E(IMPR)=215.433 E(VDW )=1044.022 E(ELEC)=-20165.852 | | E(HARM)=0.000 E(CDIH)=9.127 E(NCS )=0.000 E(NOE )=32.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.958 E(kin)=25.067 temperature=1.715 | | Etotal =124.247 grad(E)=0.372 E(BOND)=26.992 E(ANGL)=23.802 | | E(DIHE)=5.138 E(IMPR)=9.962 E(VDW )=76.310 E(ELEC)=165.983 | | E(HARM)=0.000 E(CDIH)=1.843 E(NCS )=0.000 E(NOE )=2.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637391 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12117.201 E(kin)=2564.509 temperature=175.402 | | Etotal =-14681.710 grad(E)=21.258 E(BOND)=1190.553 E(ANGL)=824.008 | | E(DIHE)=2273.423 E(IMPR)=217.466 E(VDW )=1167.395 E(ELEC)=-20392.148 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=28.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12143.847 E(kin)=2551.667 temperature=174.524 | | Etotal =-14695.514 grad(E)=21.137 E(BOND)=1173.988 E(ANGL)=801.800 | | E(DIHE)=2276.589 E(IMPR)=216.426 E(VDW )=1141.289 E(ELEC)=-20348.287 | | E(HARM)=0.000 E(CDIH)=11.068 E(NCS )=0.000 E(NOE )=31.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.845 E(kin)=17.252 temperature=1.180 | | Etotal =23.725 grad(E)=0.126 E(BOND)=27.166 E(ANGL)=13.644 | | E(DIHE)=4.932 E(IMPR)=7.278 E(VDW )=19.784 E(ELEC)=37.743 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12055.507 E(kin)=2572.464 temperature=175.946 | | Etotal =-14627.971 grad(E)=21.318 E(BOND)=1180.854 E(ANGL)=806.631 | | E(DIHE)=2269.928 E(IMPR)=215.681 E(VDW )=1068.339 E(ELEC)=-20211.461 | | E(HARM)=0.000 E(CDIH)=9.613 E(NCS )=0.000 E(NOE )=32.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.079 E(kin)=26.265 temperature=1.796 | | Etotal =115.063 grad(E)=0.344 E(BOND)=27.325 E(ANGL)=21.891 | | E(DIHE)=6.377 E(IMPR)=9.373 E(VDW )=78.989 E(ELEC)=165.104 | | E(HARM)=0.000 E(CDIH)=2.095 E(NCS )=0.000 E(NOE )=2.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.00026 0.04058 -0.01624 ang. mom. [amu A/ps] : 82778.54057 1893.98388 -6076.25909 kin. ener. [Kcal/mol] : 0.55989 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-12399.083 E(kin)=2253.875 temperature=154.156 | | Etotal =-14652.958 grad(E)=21.405 E(BOND)=1181.377 E(ANGL)=856.956 | | E(DIHE)=2273.423 E(IMPR)=222.447 E(VDW )=1167.395 E(ELEC)=-20392.148 | | E(HARM)=0.000 E(CDIH)=9.478 E(NCS )=0.000 E(NOE )=28.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12901.693 E(kin)=2232.687 temperature=152.707 | | Etotal =-15134.381 grad(E)=19.770 E(BOND)=1093.801 E(ANGL)=721.890 | | E(DIHE)=2251.557 E(IMPR)=205.203 E(VDW )=1153.350 E(ELEC)=-20599.081 | | E(HARM)=0.000 E(CDIH)=7.372 E(NCS )=0.000 E(NOE )=31.527 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12707.696 E(kin)=2253.874 temperature=154.156 | | Etotal =-14961.571 grad(E)=20.315 E(BOND)=1105.822 E(ANGL)=757.312 | | E(DIHE)=2273.644 E(IMPR)=209.961 E(VDW )=1116.274 E(ELEC)=-20462.915 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=28.503 | | 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)=148.864 E(kin)=31.363 temperature=2.145 | | Etotal =127.357 grad(E)=0.393 E(BOND)=26.058 E(ANGL)=31.675 | | E(DIHE)=10.527 E(IMPR)=8.768 E(VDW )=30.610 E(ELEC)=78.553 | | E(HARM)=0.000 E(CDIH)=2.008 E(NCS )=0.000 E(NOE )=1.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639962 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12946.264 E(kin)=2220.812 temperature=151.894 | | Etotal =-15167.076 grad(E)=19.541 E(BOND)=1078.473 E(ANGL)=715.147 | | E(DIHE)=2264.503 E(IMPR)=204.675 E(VDW )=1193.048 E(ELEC)=-20657.502 | | E(HARM)=0.000 E(CDIH)=8.663 E(NCS )=0.000 E(NOE )=25.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12923.647 E(kin)=2197.967 temperature=150.332 | | Etotal =-15121.614 grad(E)=19.875 E(BOND)=1086.464 E(ANGL)=728.049 | | E(DIHE)=2254.390 E(IMPR)=205.119 E(VDW )=1187.858 E(ELEC)=-20622.955 | | E(HARM)=0.000 E(CDIH)=8.792 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)=8.668 E(kin)=15.389 temperature=1.053 | | Etotal =18.357 grad(E)=0.190 E(BOND)=18.886 E(ANGL)=11.119 | | E(DIHE)=5.183 E(IMPR)=8.073 E(VDW )=24.042 E(ELEC)=39.635 | | E(HARM)=0.000 E(CDIH)=1.653 E(NCS )=0.000 E(NOE )=3.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12815.672 E(kin)=2225.921 temperature=152.244 | | Etotal =-15041.592 grad(E)=20.095 E(BOND)=1096.143 E(ANGL)=742.681 | | E(DIHE)=2264.017 E(IMPR)=207.540 E(VDW )=1152.066 E(ELEC)=-20542.935 | | E(HARM)=0.000 E(CDIH)=9.310 E(NCS )=0.000 E(NOE )=29.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=150.919 E(kin)=37.304 temperature=2.551 | | Etotal =121.169 grad(E)=0.379 E(BOND)=24.729 E(ANGL)=27.884 | | E(DIHE)=12.709 E(IMPR)=8.769 E(VDW )=45.150 E(ELEC)=101.360 | | E(HARM)=0.000 E(CDIH)=1.911 E(NCS )=0.000 E(NOE )=3.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12947.819 E(kin)=2203.605 temperature=150.718 | | Etotal =-15151.424 grad(E)=19.599 E(BOND)=1072.952 E(ANGL)=686.891 | | E(DIHE)=2279.371 E(IMPR)=193.876 E(VDW )=1185.178 E(ELEC)=-20615.441 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=37.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12963.386 E(kin)=2192.937 temperature=149.988 | | Etotal =-15156.323 grad(E)=19.774 E(BOND)=1085.313 E(ANGL)=706.285 | | E(DIHE)=2269.696 E(IMPR)=195.973 E(VDW )=1188.000 E(ELEC)=-20642.718 | | E(HARM)=0.000 E(CDIH)=9.621 E(NCS )=0.000 E(NOE )=31.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.159 E(kin)=16.058 temperature=1.098 | | Etotal =18.288 grad(E)=0.225 E(BOND)=21.077 E(ANGL)=16.554 | | E(DIHE)=4.063 E(IMPR)=10.168 E(VDW )=7.033 E(ELEC)=23.838 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=2.633 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12864.910 E(kin)=2214.926 temperature=151.492 | | Etotal =-15079.836 grad(E)=19.988 E(BOND)=1092.533 E(ANGL)=730.549 | | E(DIHE)=2265.910 E(IMPR)=203.685 E(VDW )=1164.044 E(ELEC)=-20576.196 | | E(HARM)=0.000 E(CDIH)=9.414 E(NCS )=0.000 E(NOE )=30.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.637 E(kin)=35.432 temperature=2.423 | | Etotal =113.246 grad(E)=0.368 E(BOND)=24.121 E(ANGL)=30.068 | | E(DIHE)=10.970 E(IMPR)=10.745 E(VDW )=40.773 E(ELEC)=96.184 | | E(HARM)=0.000 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=3.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12996.374 E(kin)=2205.181 temperature=150.825 | | Etotal =-15201.554 grad(E)=19.555 E(BOND)=1050.987 E(ANGL)=701.809 | | E(DIHE)=2272.316 E(IMPR)=205.504 E(VDW )=1227.242 E(ELEC)=-20690.981 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=23.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12972.030 E(kin)=2199.293 temperature=150.423 | | Etotal =-15171.324 grad(E)=19.734 E(BOND)=1084.345 E(ANGL)=709.792 | | E(DIHE)=2272.881 E(IMPR)=197.461 E(VDW )=1212.662 E(ELEC)=-20687.540 | | E(HARM)=0.000 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=29.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.921 E(kin)=12.710 temperature=0.869 | | Etotal =24.176 grad(E)=0.209 E(BOND)=22.284 E(ANGL)=13.143 | | E(DIHE)=3.296 E(IMPR)=7.140 E(VDW )=13.057 E(ELEC)=37.274 | | E(HARM)=0.000 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12891.690 E(kin)=2211.018 temperature=151.225 | | Etotal =-15102.708 grad(E)=19.924 E(BOND)=1090.486 E(ANGL)=725.360 | | E(DIHE)=2267.653 E(IMPR)=202.129 E(VDW )=1176.198 E(ELEC)=-20604.032 | | E(HARM)=0.000 E(CDIH)=9.525 E(NCS )=0.000 E(NOE )=29.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.555 E(kin)=32.059 temperature=2.193 | | Etotal =106.461 grad(E)=0.353 E(BOND)=23.939 E(ANGL)=28.320 | | E(DIHE)=10.104 E(IMPR)=10.325 E(VDW )=41.625 E(ELEC)=98.032 | | E(HARM)=0.000 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.00493 -0.00023 0.01173 ang. mom. [amu A/ps] : -14274.10241 28072.46285 37533.10529 kin. ener. [Kcal/mol] : 0.04749 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-13325.230 E(kin)=1843.992 temperature=126.122 | | Etotal =-15169.222 grad(E)=19.745 E(BOND)=1050.987 E(ANGL)=729.474 | | E(DIHE)=2272.316 E(IMPR)=210.170 E(VDW )=1227.242 E(ELEC)=-20690.981 | | E(HARM)=0.000 E(CDIH)=7.751 E(NCS )=0.000 E(NOE )=23.818 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13699.803 E(kin)=1841.290 temperature=125.937 | | Etotal =-15541.093 grad(E)=18.059 E(BOND)=980.449 E(ANGL)=646.718 | | E(DIHE)=2267.371 E(IMPR)=176.961 E(VDW )=1227.429 E(ELEC)=-20879.156 | | E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=31.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13555.463 E(kin)=1872.581 temperature=128.077 | | Etotal =-15428.043 grad(E)=18.512 E(BOND)=1020.986 E(ANGL)=661.110 | | E(DIHE)=2267.371 E(IMPR)=181.818 E(VDW )=1211.712 E(ELEC)=-20810.694 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=31.143 | | 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 50 steps ----------------------- | E(kin)+E(total)=113.093 E(kin)=23.427 temperature=1.602 | | Etotal =96.004 grad(E)=0.335 E(BOND)=17.768 E(ANGL)=19.125 | | E(DIHE)=5.788 E(IMPR)=7.809 E(VDW )=13.938 E(ELEC)=71.556 | | E(HARM)=0.000 E(CDIH)=1.325 E(NCS )=0.000 E(NOE )=3.133 | | 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 643161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13775.153 E(kin)=1861.251 temperature=127.302 | | Etotal =-15636.404 grad(E)=17.908 E(BOND)=1005.913 E(ANGL)=629.764 | | E(DIHE)=2263.915 E(IMPR)=183.828 E(VDW )=1240.085 E(ELEC)=-20995.615 | | E(HARM)=0.000 E(CDIH)=5.517 E(NCS )=0.000 E(NOE )=30.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13727.887 E(kin)=1837.483 temperature=125.676 | | Etotal =-15565.370 grad(E)=18.081 E(BOND)=1011.191 E(ANGL)=634.351 | | E(DIHE)=2265.303 E(IMPR)=182.594 E(VDW )=1264.947 E(ELEC)=-20963.689 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=31.007 | | 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)=21.059 E(kin)=11.816 temperature=0.808 | | Etotal =28.518 grad(E)=0.148 E(BOND)=16.723 E(ANGL)=10.242 | | E(DIHE)=3.119 E(IMPR)=7.500 E(VDW )=15.163 E(ELEC)=38.610 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=1.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13641.675 E(kin)=1855.032 temperature=126.877 | | Etotal =-15496.707 grad(E)=18.297 E(BOND)=1016.089 E(ANGL)=647.731 | | E(DIHE)=2266.337 E(IMPR)=182.206 E(VDW )=1238.329 E(ELEC)=-20887.191 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=31.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.530 E(kin)=25.538 temperature=1.747 | | Etotal =98.639 grad(E)=0.337 E(BOND)=17.935 E(ANGL)=20.355 | | E(DIHE)=4.763 E(IMPR)=7.666 E(VDW )=30.341 E(ELEC)=95.694 | | E(HARM)=0.000 E(CDIH)=1.912 E(NCS )=0.000 E(NOE )=2.547 | | 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 644607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645384 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13816.045 E(kin)=1837.530 temperature=125.680 | | Etotal =-15653.575 grad(E)=17.760 E(BOND)=989.600 E(ANGL)=650.036 | | E(DIHE)=2276.430 E(IMPR)=177.170 E(VDW )=1321.385 E(ELEC)=-21103.076 | | E(HARM)=0.000 E(CDIH)=6.837 E(NCS )=0.000 E(NOE )=28.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13812.889 E(kin)=1831.768 temperature=125.285 | | Etotal =-15644.657 grad(E)=17.866 E(BOND)=1001.830 E(ANGL)=639.464 | | E(DIHE)=2265.086 E(IMPR)=177.860 E(VDW )=1264.829 E(ELEC)=-21031.595 | | E(HARM)=0.000 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=28.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.823 E(kin)=12.511 temperature=0.856 | | Etotal =9.199 grad(E)=0.131 E(BOND)=12.301 E(ANGL)=9.982 | | E(DIHE)=5.634 E(IMPR)=7.662 E(VDW )=25.134 E(ELEC)=29.045 | | E(HARM)=0.000 E(CDIH)=1.892 E(NCS )=0.000 E(NOE )=1.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13698.746 E(kin)=1847.277 temperature=126.346 | | Etotal =-15546.024 grad(E)=18.153 E(BOND)=1011.336 E(ANGL)=644.975 | | E(DIHE)=2265.920 E(IMPR)=180.758 E(VDW )=1247.162 E(ELEC)=-20935.326 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=30.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.121 E(kin)=24.642 temperature=1.685 | | Etotal =106.672 grad(E)=0.350 E(BOND)=17.608 E(ANGL)=18.017 | | E(DIHE)=5.104 E(IMPR)=7.934 E(VDW )=31.311 E(ELEC)=104.976 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=2.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13767.389 E(kin)=1830.933 temperature=125.228 | | Etotal =-15598.322 grad(E)=18.098 E(BOND)=1000.453 E(ANGL)=663.442 | | E(DIHE)=2261.491 E(IMPR)=188.556 E(VDW )=1303.302 E(ELEC)=-21053.086 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=30.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13799.125 E(kin)=1821.940 temperature=124.613 | | Etotal =-15621.064 grad(E)=17.918 E(BOND)=1006.365 E(ANGL)=644.426 | | E(DIHE)=2270.657 E(IMPR)=182.023 E(VDW )=1319.611 E(ELEC)=-21080.154 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=27.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.790 E(kin)=9.935 temperature=0.680 | | Etotal =20.800 grad(E)=0.139 E(BOND)=14.289 E(ANGL)=13.063 | | E(DIHE)=3.395 E(IMPR)=6.362 E(VDW )=17.433 E(ELEC)=30.884 | | E(HARM)=0.000 E(CDIH)=1.149 E(NCS )=0.000 E(NOE )=2.139 | | 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)=-13723.841 E(kin)=1840.943 temperature=125.913 | | Etotal =-15564.784 grad(E)=18.094 E(BOND)=1010.093 E(ANGL)=644.838 | | E(DIHE)=2267.104 E(IMPR)=181.074 E(VDW )=1265.275 E(ELEC)=-20971.533 | | E(HARM)=0.000 E(CDIH)=8.865 E(NCS )=0.000 E(NOE )=29.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.854 E(kin)=24.505 temperature=1.676 | | Etotal =98.479 grad(E)=0.327 E(BOND)=16.977 E(ANGL)=16.917 | | E(DIHE)=5.160 E(IMPR)=7.591 E(VDW )=42.372 E(ELEC)=111.518 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=2.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.02018 0.00145 -0.02516 ang. mom. [amu A/ps] : -92820.98224 51448.11630 -87832.13616 kin. ener. [Kcal/mol] : 0.30542 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-14125.066 E(kin)=1448.354 temperature=99.062 | | Etotal =-15573.420 grad(E)=18.235 E(BOND)=1000.453 E(ANGL)=688.344 | | E(DIHE)=2261.491 E(IMPR)=188.556 E(VDW )=1303.302 E(ELEC)=-21053.086 | | E(HARM)=0.000 E(CDIH)=6.972 E(NCS )=0.000 E(NOE )=30.547 | | 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 647788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14534.356 E(kin)=1484.754 temperature=101.551 | | Etotal =-16019.111 grad(E)=16.252 E(BOND)=927.946 E(ANGL)=570.048 | | E(DIHE)=2266.243 E(IMPR)=158.147 E(VDW )=1326.566 E(ELEC)=-21301.751 | | E(HARM)=0.000 E(CDIH)=8.309 E(NCS )=0.000 E(NOE )=25.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14366.482 E(kin)=1512.458 temperature=103.446 | | Etotal =-15878.941 grad(E)=16.770 E(BOND)=948.583 E(ANGL)=580.682 | | E(DIHE)=2266.626 E(IMPR)=166.010 E(VDW )=1309.577 E(ELEC)=-21186.456 | | E(HARM)=0.000 E(CDIH)=9.502 E(NCS )=0.000 E(NOE )=26.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.129 E(kin)=24.233 temperature=1.657 | | Etotal =112.878 grad(E)=0.483 E(BOND)=18.031 E(ANGL)=26.485 | | E(DIHE)=2.650 E(IMPR)=8.968 E(VDW )=12.630 E(ELEC)=80.698 | | E(HARM)=0.000 E(CDIH)=1.344 E(NCS )=0.000 E(NOE )=3.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14606.245 E(kin)=1469.433 temperature=100.503 | | Etotal =-16075.678 grad(E)=15.875 E(BOND)=924.483 E(ANGL)=540.709 | | E(DIHE)=2264.593 E(IMPR)=161.123 E(VDW )=1339.993 E(ELEC)=-21344.740 | | E(HARM)=0.000 E(CDIH)=7.195 E(NCS )=0.000 E(NOE )=30.965 | | 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)=-14569.919 E(kin)=1470.142 temperature=100.552 | | Etotal =-16040.061 grad(E)=16.192 E(BOND)=928.189 E(ANGL)=558.226 | | E(DIHE)=2262.001 E(IMPR)=157.727 E(VDW )=1339.044 E(ELEC)=-21322.494 | | E(HARM)=0.000 E(CDIH)=8.421 E(NCS )=0.000 E(NOE )=28.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.781 E(kin)=13.986 temperature=0.957 | | Etotal =24.365 grad(E)=0.295 E(BOND)=11.571 E(ANGL)=13.688 | | E(DIHE)=3.910 E(IMPR)=6.496 E(VDW )=6.754 E(ELEC)=22.751 | | E(HARM)=0.000 E(CDIH)=1.389 E(NCS )=0.000 E(NOE )=2.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14468.201 E(kin)=1491.300 temperature=101.999 | | Etotal =-15959.501 grad(E)=16.481 E(BOND)=938.386 E(ANGL)=569.454 | | E(DIHE)=2264.314 E(IMPR)=161.868 E(VDW )=1324.310 E(ELEC)=-21254.475 | | E(HARM)=0.000 E(CDIH)=8.961 E(NCS )=0.000 E(NOE )=27.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.396 E(kin)=28.967 temperature=1.981 | | Etotal =114.706 grad(E)=0.493 E(BOND)=18.261 E(ANGL)=23.885 | | E(DIHE)=4.062 E(IMPR)=8.858 E(VDW )=17.878 E(ELEC)=90.230 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=3.202 | | 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 648727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14581.319 E(kin)=1464.744 temperature=100.183 | | Etotal =-16046.063 grad(E)=16.101 E(BOND)=924.534 E(ANGL)=563.305 | | E(DIHE)=2254.734 E(IMPR)=164.727 E(VDW )=1346.611 E(ELEC)=-21340.487 | | E(HARM)=0.000 E(CDIH)=8.690 E(NCS )=0.000 E(NOE )=31.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14598.344 E(kin)=1459.078 temperature=99.795 | | Etotal =-16057.422 grad(E)=16.119 E(BOND)=924.107 E(ANGL)=548.725 | | E(DIHE)=2260.665 E(IMPR)=165.062 E(VDW )=1328.580 E(ELEC)=-21322.605 | | E(HARM)=0.000 E(CDIH)=8.164 E(NCS )=0.000 E(NOE )=29.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.026 E(kin)=10.898 temperature=0.745 | | Etotal =15.080 grad(E)=0.187 E(BOND)=12.209 E(ANGL)=12.502 | | E(DIHE)=3.503 E(IMPR)=3.462 E(VDW )=11.410 E(ELEC)=17.107 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=1.430 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14511.582 E(kin)=1480.559 temperature=101.264 | | Etotal =-15992.141 grad(E)=16.360 E(BOND)=933.626 E(ANGL)=562.544 | | E(DIHE)=2263.097 E(IMPR)=162.933 E(VDW )=1325.733 E(ELEC)=-21277.185 | | E(HARM)=0.000 E(CDIH)=8.695 E(NCS )=0.000 E(NOE )=28.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.254 E(kin)=28.805 temperature=1.970 | | Etotal =104.777 grad(E)=0.451 E(BOND)=17.813 E(ANGL)=22.976 | | E(DIHE)=4.249 E(IMPR)=7.653 E(VDW )=16.141 E(ELEC)=80.973 | | E(HARM)=0.000 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649979 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14578.459 E(kin)=1473.111 temperature=100.755 | | Etotal =-16051.570 grad(E)=16.271 E(BOND)=938.285 E(ANGL)=578.924 | | E(DIHE)=2266.043 E(IMPR)=169.995 E(VDW )=1399.590 E(ELEC)=-21434.908 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=23.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14576.017 E(kin)=1462.315 temperature=100.016 | | Etotal =-16038.332 grad(E)=16.196 E(BOND)=924.831 E(ANGL)=554.847 | | E(DIHE)=2258.472 E(IMPR)=167.544 E(VDW )=1338.620 E(ELEC)=-21319.594 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=29.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.327 E(kin)=13.140 temperature=0.899 | | Etotal =15.133 grad(E)=0.144 E(BOND)=13.630 E(ANGL)=10.329 | | E(DIHE)=5.393 E(IMPR)=3.898 E(VDW )=27.873 E(ELEC)=40.611 | | E(HARM)=0.000 E(CDIH)=0.970 E(NCS )=0.000 E(NOE )=2.447 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14527.691 E(kin)=1475.998 temperature=100.952 | | Etotal =-16003.689 grad(E)=16.319 E(BOND)=931.427 E(ANGL)=560.620 | | E(DIHE)=2261.941 E(IMPR)=164.086 E(VDW )=1328.955 E(ELEC)=-21287.787 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=28.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.778 E(kin)=26.979 temperature=1.845 | | Etotal =93.225 grad(E)=0.403 E(BOND)=17.290 E(ANGL)=20.826 | | E(DIHE)=4.982 E(IMPR)=7.191 E(VDW )=20.513 E(ELEC)=75.280 | | E(HARM)=0.000 E(CDIH)=1.535 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] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.00168 -0.01068 0.00340 ang. mom. [amu A/ps] : -14213.85216 -35253.28995 -54680.02536 kin. ener. [Kcal/mol] : 0.03767 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-14984.733 E(kin)=1066.837 temperature=72.967 | | Etotal =-16051.570 grad(E)=16.271 E(BOND)=938.285 E(ANGL)=578.924 | | E(DIHE)=2266.043 E(IMPR)=169.995 E(VDW )=1399.590 E(ELEC)=-21434.908 | | E(HARM)=0.000 E(CDIH)=7.145 E(NCS )=0.000 E(NOE )=23.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15348.111 E(kin)=1116.336 temperature=76.353 | | Etotal =-16464.448 grad(E)=14.110 E(BOND)=834.775 E(ANGL)=475.291 | | E(DIHE)=2253.624 E(IMPR)=146.221 E(VDW )=1364.341 E(ELEC)=-21574.957 | | E(HARM)=0.000 E(CDIH)=8.847 E(NCS )=0.000 E(NOE )=27.411 | | 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)=-15211.372 E(kin)=1141.383 temperature=78.066 | | Etotal =-16352.755 grad(E)=14.609 E(BOND)=852.885 E(ANGL)=497.185 | | E(DIHE)=2261.037 E(IMPR)=152.763 E(VDW )=1342.846 E(ELEC)=-21495.533 | | E(HARM)=0.000 E(CDIH)=8.442 E(NCS )=0.000 E(NOE )=27.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.526 E(kin)=27.445 temperature=1.877 | | Etotal =100.532 grad(E)=0.471 E(BOND)=18.512 E(ANGL)=23.998 | | E(DIHE)=4.472 E(IMPR)=6.089 E(VDW )=21.201 E(ELEC)=46.316 | | E(HARM)=0.000 E(CDIH)=1.009 E(NCS )=0.000 E(NOE )=2.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15408.098 E(kin)=1106.676 temperature=75.692 | | Etotal =-16514.774 grad(E)=13.792 E(BOND)=843.386 E(ANGL)=461.953 | | E(DIHE)=2251.847 E(IMPR)=141.178 E(VDW )=1423.614 E(ELEC)=-21671.534 | | E(HARM)=0.000 E(CDIH)=7.390 E(NCS )=0.000 E(NOE )=27.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15379.037 E(kin)=1103.389 temperature=75.467 | | Etotal =-16482.426 grad(E)=14.118 E(BOND)=839.879 E(ANGL)=473.573 | | E(DIHE)=2252.933 E(IMPR)=144.712 E(VDW )=1399.050 E(ELEC)=-21629.916 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=29.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.832 E(kin)=13.369 temperature=0.914 | | Etotal =21.457 grad(E)=0.254 E(BOND)=12.516 E(ANGL)=11.123 | | E(DIHE)=2.331 E(IMPR)=3.238 E(VDW )=15.788 E(ELEC)=29.627 | | E(HARM)=0.000 E(CDIH)=1.394 E(NCS )=0.000 E(NOE )=1.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15295.205 E(kin)=1122.386 temperature=76.767 | | Etotal =-16417.591 grad(E)=14.363 E(BOND)=846.382 E(ANGL)=485.379 | | E(DIHE)=2256.985 E(IMPR)=148.738 E(VDW )=1370.948 E(ELEC)=-21562.724 | | E(HARM)=0.000 E(CDIH)=8.148 E(NCS )=0.000 E(NOE )=28.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.641 E(kin)=28.755 temperature=1.967 | | Etotal =97.402 grad(E)=0.451 E(BOND)=17.087 E(ANGL)=22.118 | | E(DIHE)=5.398 E(IMPR)=6.323 E(VDW )=33.751 E(ELEC)=77.628 | | E(HARM)=0.000 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=1.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 651425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15413.933 E(kin)=1105.266 temperature=75.596 | | Etotal =-16519.200 grad(E)=14.050 E(BOND)=842.919 E(ANGL)=468.915 | | E(DIHE)=2255.808 E(IMPR)=140.433 E(VDW )=1425.143 E(ELEC)=-21685.494 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=25.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15413.904 E(kin)=1097.581 temperature=75.070 | | Etotal =-16511.486 grad(E)=14.024 E(BOND)=839.176 E(ANGL)=474.882 | | E(DIHE)=2253.357 E(IMPR)=139.781 E(VDW )=1438.273 E(ELEC)=-21691.553 | | E(HARM)=0.000 E(CDIH)=7.699 E(NCS )=0.000 E(NOE )=26.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.482 E(kin)=9.656 temperature=0.660 | | Etotal =9.764 grad(E)=0.196 E(BOND)=10.872 E(ANGL)=10.573 | | E(DIHE)=4.600 E(IMPR)=3.399 E(VDW )=11.696 E(ELEC)=14.410 | | E(HARM)=0.000 E(CDIH)=1.545 E(NCS )=0.000 E(NOE )=1.798 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15334.771 E(kin)=1114.118 temperature=76.201 | | Etotal =-16448.889 grad(E)=14.250 E(BOND)=843.980 E(ANGL)=481.880 | | E(DIHE)=2255.776 E(IMPR)=145.752 E(VDW )=1393.390 E(ELEC)=-21605.667 | | E(HARM)=0.000 E(CDIH)=7.999 E(NCS )=0.000 E(NOE )=28.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.879 E(kin)=26.815 temperature=1.834 | | Etotal =91.191 grad(E)=0.417 E(BOND)=15.671 E(ANGL)=19.695 | | E(DIHE)=5.423 E(IMPR)=6.952 E(VDW )=42.571 E(ELEC)=88.175 | | E(HARM)=0.000 E(CDIH)=1.373 E(NCS )=0.000 E(NOE )=2.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15405.906 E(kin)=1077.545 temperature=73.700 | | Etotal =-16483.451 grad(E)=14.259 E(BOND)=851.847 E(ANGL)=491.257 | | E(DIHE)=2263.222 E(IMPR)=147.106 E(VDW )=1406.843 E(ELEC)=-21678.845 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=29.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15410.779 E(kin)=1095.106 temperature=74.901 | | Etotal =-16505.884 grad(E)=14.017 E(BOND)=836.141 E(ANGL)=470.911 | | E(DIHE)=2262.463 E(IMPR)=141.554 E(VDW )=1429.138 E(ELEC)=-21679.183 | | E(HARM)=0.000 E(CDIH)=7.465 E(NCS )=0.000 E(NOE )=25.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.486 E(kin)=8.675 temperature=0.593 | | Etotal =9.796 grad(E)=0.167 E(BOND)=12.182 E(ANGL)=9.295 | | E(DIHE)=1.992 E(IMPR)=3.260 E(VDW )=19.698 E(ELEC)=19.599 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15353.773 E(kin)=1109.365 temperature=75.876 | | Etotal =-16463.138 grad(E)=14.192 E(BOND)=842.020 E(ANGL)=479.138 | | E(DIHE)=2257.448 E(IMPR)=144.702 E(VDW )=1402.327 E(ELEC)=-21624.046 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=27.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.352 E(kin)=25.017 temperature=1.711 | | Etotal =82.885 grad(E)=0.384 E(BOND)=15.258 E(ANGL)=18.305 | | E(DIHE)=5.606 E(IMPR)=6.497 E(VDW )=41.180 E(ELEC)=83.310 | | E(HARM)=0.000 E(CDIH)=1.296 E(NCS )=0.000 E(NOE )=2.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : 0.00102 0.00424 0.00107 ang. mom. [amu A/ps] : 45046.27042 28642.12994 -25398.76984 kin. ener. [Kcal/mol] : 0.00590 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-15735.775 E(kin)=747.676 temperature=51.138 | | Etotal =-16483.451 grad(E)=14.259 E(BOND)=851.847 E(ANGL)=491.257 | | E(DIHE)=2263.222 E(IMPR)=147.106 E(VDW )=1406.843 E(ELEC)=-21678.845 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=29.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653230 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16158.595 E(kin)=741.215 temperature=50.696 | | Etotal =-16899.810 grad(E)=11.566 E(BOND)=776.087 E(ANGL)=390.926 | | E(DIHE)=2252.976 E(IMPR)=120.955 E(VDW )=1423.638 E(ELEC)=-21895.814 | | E(HARM)=0.000 E(CDIH)=6.106 E(NCS )=0.000 E(NOE )=25.316 | | 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)=-16005.821 E(kin)=782.083 temperature=53.491 | | Etotal =-16787.905 grad(E)=12.104 E(BOND)=767.945 E(ANGL)=414.307 | | E(DIHE)=2257.815 E(IMPR)=128.215 E(VDW )=1403.615 E(ELEC)=-21792.574 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=25.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.887 E(kin)=28.859 temperature=1.974 | | Etotal =103.432 grad(E)=0.598 E(BOND)=24.116 E(ANGL)=18.578 | | E(DIHE)=2.612 E(IMPR)=6.381 E(VDW )=8.027 E(ELEC)=66.530 | | E(HARM)=0.000 E(CDIH)=0.820 E(NCS )=0.000 E(NOE )=1.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 653958 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16205.073 E(kin)=733.406 temperature=50.162 | | Etotal =-16938.479 grad(E)=11.263 E(BOND)=773.647 E(ANGL)=384.208 | | E(DIHE)=2249.743 E(IMPR)=122.683 E(VDW )=1538.665 E(ELEC)=-22037.020 | | E(HARM)=0.000 E(CDIH)=5.957 E(NCS )=0.000 E(NOE )=23.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16185.468 E(kin)=736.306 temperature=50.360 | | Etotal =-16921.774 grad(E)=11.443 E(BOND)=752.987 E(ANGL)=392.251 | | E(DIHE)=2250.413 E(IMPR)=121.641 E(VDW )=1490.097 E(ELEC)=-21961.806 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=25.437 | | 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)=13.331 E(kin)=10.442 temperature=0.714 | | Etotal =15.958 grad(E)=0.259 E(BOND)=14.077 E(ANGL)=8.598 | | E(DIHE)=2.037 E(IMPR)=3.001 E(VDW )=40.307 E(ELEC)=51.514 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=1.529 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16095.644 E(kin)=759.195 temperature=51.926 | | Etotal =-16854.839 grad(E)=11.774 E(BOND)=760.466 E(ANGL)=403.279 | | E(DIHE)=2254.114 E(IMPR)=124.928 E(VDW )=1446.856 E(ELEC)=-21877.190 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=25.502 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.308 E(kin)=31.541 temperature=2.157 | | Etotal =99.783 grad(E)=0.567 E(BOND)=21.114 E(ANGL)=18.197 | | E(DIHE)=4.380 E(IMPR)=5.972 E(VDW )=52.099 E(ELEC)=103.440 | | E(HARM)=0.000 E(CDIH)=0.933 E(NCS )=0.000 E(NOE )=1.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 654517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16198.478 E(kin)=747.500 temperature=51.126 | | Etotal =-16945.978 grad(E)=11.162 E(BOND)=750.249 E(ANGL)=393.571 | | E(DIHE)=2244.604 E(IMPR)=120.876 E(VDW )=1468.177 E(ELEC)=-21957.982 | | E(HARM)=0.000 E(CDIH)=6.283 E(NCS )=0.000 E(NOE )=28.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16205.982 E(kin)=730.569 temperature=49.968 | | Etotal =-16936.551 grad(E)=11.346 E(BOND)=750.884 E(ANGL)=391.509 | | E(DIHE)=2246.452 E(IMPR)=122.135 E(VDW )=1506.765 E(ELEC)=-21987.139 | | E(HARM)=0.000 E(CDIH)=6.426 E(NCS )=0.000 E(NOE )=26.418 | | 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)=5.539 E(kin)=8.849 temperature=0.605 | | Etotal =10.432 grad(E)=0.194 E(BOND)=14.182 E(ANGL)=7.131 | | E(DIHE)=1.353 E(IMPR)=3.506 E(VDW )=18.891 E(ELEC)=27.752 | | E(HARM)=0.000 E(CDIH)=1.032 E(NCS )=0.000 E(NOE )=1.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16132.424 E(kin)=749.653 temperature=51.273 | | Etotal =-16882.077 grad(E)=11.631 E(BOND)=757.272 E(ANGL)=399.356 | | E(DIHE)=2251.560 E(IMPR)=123.997 E(VDW )=1466.826 E(ELEC)=-21913.840 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=25.808 | | 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 150 steps ----------------------- | E(kin)+E(total)=116.278 E(kin)=29.520 temperature=2.019 | | Etotal =90.321 grad(E)=0.517 E(BOND)=19.612 E(ANGL)=16.386 | | E(DIHE)=5.143 E(IMPR)=5.441 E(VDW )=52.212 E(ELEC)=100.381 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=1.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 655019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16188.252 E(kin)=718.068 temperature=49.113 | | Etotal =-16906.320 grad(E)=11.569 E(BOND)=777.742 E(ANGL)=410.571 | | E(DIHE)=2258.330 E(IMPR)=125.656 E(VDW )=1474.050 E(ELEC)=-21983.235 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=24.465 | | 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)=-16200.273 E(kin)=729.405 temperature=49.888 | | Etotal =-16929.678 grad(E)=11.353 E(BOND)=748.835 E(ANGL)=396.819 | | E(DIHE)=2251.576 E(IMPR)=124.196 E(VDW )=1454.392 E(ELEC)=-21938.523 | | E(HARM)=0.000 E(CDIH)=6.743 E(NCS )=0.000 E(NOE )=26.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.555 E(kin)=7.808 temperature=0.534 | | Etotal =11.501 grad(E)=0.142 E(BOND)=14.505 E(ANGL)=6.159 | | E(DIHE)=3.779 E(IMPR)=2.534 E(VDW )=7.429 E(ELEC)=15.771 | | E(HARM)=0.000 E(CDIH)=0.694 E(NCS )=0.000 E(NOE )=1.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16149.386 E(kin)=744.591 temperature=50.927 | | Etotal =-16893.977 grad(E)=11.562 E(BOND)=755.163 E(ANGL)=398.722 | | E(DIHE)=2251.564 E(IMPR)=124.047 E(VDW )=1463.717 E(ELEC)=-21920.011 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=25.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.966 E(kin)=27.307 temperature=1.868 | | Etotal =81.094 grad(E)=0.469 E(BOND)=18.826 E(ANGL)=14.562 | | E(DIHE)=4.838 E(IMPR)=4.880 E(VDW )=45.688 E(ELEC)=87.942 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=1.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 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: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 SELRPN: 849 atoms have been selected out of 4905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 SELRPN: 4905 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 SELRPN: 5 atoms have been selected out of 4905 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: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 SELRPN: 7 atoms have been selected out of 4905 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 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 SELRPN: 6 atoms have been selected out of 4905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 95 atoms have been selected out of 4905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 SELRPN: 102 atoms have been selected out of 4905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4905 atoms have been selected out of 4905 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= 14715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 velocity [A/ps] : -0.01376 -0.00836 0.00608 ang. mom. [amu A/ps] : -26412.23584 5247.28774 7205.25016 kin. ener. [Kcal/mol] : 0.08678 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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)=-16537.595 E(kin)=368.725 temperature=25.219 | | Etotal =-16906.320 grad(E)=11.569 E(BOND)=777.742 E(ANGL)=410.571 | | E(DIHE)=2258.330 E(IMPR)=125.656 E(VDW )=1474.050 E(ELEC)=-21983.235 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=24.465 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16937.077 E(kin)=378.829 temperature=25.910 | | Etotal =-17315.906 grad(E)=7.998 E(BOND)=677.000 E(ANGL)=322.696 | | E(DIHE)=2243.782 E(IMPR)=100.698 E(VDW )=1490.084 E(ELEC)=-22182.916 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=27.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16796.775 E(kin)=414.034 temperature=28.318 | | Etotal =-17210.809 grad(E)=8.713 E(BOND)=676.730 E(ANGL)=336.195 | | E(DIHE)=2250.386 E(IMPR)=108.073 E(VDW )=1449.593 E(ELEC)=-22063.611 | | E(HARM)=0.000 E(CDIH)=6.371 E(NCS )=0.000 E(NOE )=25.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.043 E(kin)=28.936 temperature=1.979 | | Etotal =97.187 grad(E)=0.725 E(BOND)=23.409 E(ANGL)=18.906 | | E(DIHE)=4.333 E(IMPR)=4.503 E(VDW )=22.522 E(ELEC)=73.185 | | E(HARM)=0.000 E(CDIH)=0.555 E(NCS )=0.000 E(NOE )=1.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16987.544 E(kin)=373.530 temperature=25.548 | | Etotal =-17361.073 grad(E)=7.539 E(BOND)=684.680 E(ANGL)=304.981 | | E(DIHE)=2246.506 E(IMPR)=103.512 E(VDW )=1576.423 E(ELEC)=-22308.165 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=25.241 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16964.401 E(kin)=371.427 temperature=25.404 | | Etotal =-17335.828 grad(E)=7.881 E(BOND)=664.691 E(ANGL)=311.226 | | E(DIHE)=2244.991 E(IMPR)=102.923 E(VDW )=1554.326 E(ELEC)=-22246.796 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=26.959 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.234 E(kin)=7.672 temperature=0.525 | | Etotal =15.005 grad(E)=0.300 E(BOND)=16.613 E(ANGL)=7.083 | | E(DIHE)=1.291 E(IMPR)=3.789 E(VDW )=24.918 E(ELEC)=39.139 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=0.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16880.588 E(kin)=392.731 temperature=26.861 | | Etotal =-17273.319 grad(E)=8.297 E(BOND)=670.710 E(ANGL)=323.710 | | E(DIHE)=2247.688 E(IMPR)=105.498 E(VDW )=1501.960 E(ELEC)=-22155.203 | | E(HARM)=0.000 E(CDIH)=6.111 E(NCS )=0.000 E(NOE )=26.206 | | 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 100 steps ----------------------- | E(kin)+E(total)=120.158 E(kin)=30.032 temperature=2.054 | | Etotal =93.502 grad(E)=0.693 E(BOND)=21.171 E(ANGL)=18.965 | | E(DIHE)=4.183 E(IMPR)=4.894 E(VDW )=57.500 E(ELEC)=108.780 | | E(HARM)=0.000 E(CDIH)=0.636 E(NCS )=0.000 E(NOE )=1.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 656652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657222 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16990.197 E(kin)=371.293 temperature=25.395 | | Etotal =-17361.490 grad(E)=7.615 E(BOND)=686.054 E(ANGL)=304.125 | | E(DIHE)=2247.355 E(IMPR)=102.599 E(VDW )=1564.104 E(ELEC)=-22298.079 | | E(HARM)=0.000 E(CDIH)=6.271 E(NCS )=0.000 E(NOE )=26.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16992.533 E(kin)=365.873 temperature=25.024 | | Etotal =-17358.407 grad(E)=7.748 E(BOND)=663.256 E(ANGL)=310.059 | | E(DIHE)=2245.236 E(IMPR)=102.390 E(VDW )=1570.497 E(ELEC)=-22281.910 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=25.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.324 E(kin)=5.269 temperature=0.360 | | Etotal =5.595 grad(E)=0.199 E(BOND)=16.013 E(ANGL)=5.065 | | E(DIHE)=1.525 E(IMPR)=2.069 E(VDW )=8.804 E(ELEC)=17.291 | | E(HARM)=0.000 E(CDIH)=0.527 E(NCS )=0.000 E(NOE )=1.077 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16917.903 E(kin)=383.778 temperature=26.249 | | Etotal =-17301.681 grad(E)=8.114 E(BOND)=668.226 E(ANGL)=319.160 | | E(DIHE)=2246.871 E(IMPR)=104.462 E(VDW )=1524.805 E(ELEC)=-22197.439 | | E(HARM)=0.000 E(CDIH)=6.230 E(NCS )=0.000 E(NOE )=26.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.409 E(kin)=27.764 temperature=1.899 | | Etotal =86.300 grad(E)=0.633 E(BOND)=19.916 E(ANGL)=17.022 | | E(DIHE)=3.712 E(IMPR)=4.420 E(VDW )=57.218 E(ELEC)=107.499 | | E(HARM)=0.000 E(CDIH)=0.624 E(NCS )=0.000 E(NOE )=1.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 657884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16970.052 E(kin)=357.668 temperature=24.463 | | Etotal =-17327.720 grad(E)=8.128 E(BOND)=689.308 E(ANGL)=324.492 | | E(DIHE)=2246.297 E(IMPR)=101.762 E(VDW )=1514.434 E(ELEC)=-22236.797 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=26.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16984.790 E(kin)=362.981 temperature=24.826 | | Etotal =-17347.771 grad(E)=7.788 E(BOND)=660.783 E(ANGL)=311.258 | | E(DIHE)=2246.704 E(IMPR)=103.581 E(VDW )=1529.463 E(ELEC)=-22231.161 | | E(HARM)=0.000 E(CDIH)=6.328 E(NCS )=0.000 E(NOE )=25.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.842 E(kin)=4.364 temperature=0.299 | | Etotal =9.365 grad(E)=0.152 E(BOND)=16.614 E(ANGL)=5.405 | | E(DIHE)=1.354 E(IMPR)=1.853 E(VDW )=14.611 E(ELEC)=26.147 | | E(HARM)=0.000 E(CDIH)=0.695 E(NCS )=0.000 E(NOE )=0.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16934.625 E(kin)=378.579 temperature=25.893 | | Etotal =-17313.204 grad(E)=8.032 E(BOND)=666.365 E(ANGL)=317.185 | | E(DIHE)=2246.829 E(IMPR)=104.242 E(VDW )=1525.970 E(ELEC)=-22205.869 | | E(HARM)=0.000 E(CDIH)=6.254 E(NCS )=0.000 E(NOE )=25.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.794 E(kin)=25.768 temperature=1.762 | | Etotal =77.499 grad(E)=0.571 E(BOND)=19.413 E(ANGL)=15.372 | | E(DIHE)=3.286 E(IMPR)=3.957 E(VDW )=50.128 E(ELEC)=95.138 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.364 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -2.46198 19.52108 20.00982 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= 14715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17327.720 grad(E)=8.128 E(BOND)=689.308 E(ANGL)=324.492 | | E(DIHE)=2246.297 E(IMPR)=101.762 E(VDW )=1514.434 E(ELEC)=-22236.797 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=26.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17335.694 grad(E)=7.822 E(BOND)=685.479 E(ANGL)=320.967 | | E(DIHE)=2246.291 E(IMPR)=100.941 E(VDW )=1514.374 E(ELEC)=-22236.480 | | E(HARM)=0.000 E(CDIH)=6.217 E(NCS )=0.000 E(NOE )=26.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17393.557 grad(E)=5.411 E(BOND)=655.818 E(ANGL)=295.283 | | E(DIHE)=2246.277 E(IMPR)=96.422 E(VDW )=1513.924 E(ELEC)=-22233.637 | | E(HARM)=0.000 E(CDIH)=5.965 E(NCS )=0.000 E(NOE )=26.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17434.648 grad(E)=5.183 E(BOND)=624.061 E(ANGL)=276.454 | | E(DIHE)=2246.462 E(IMPR)=101.371 E(VDW )=1513.529 E(ELEC)=-22228.511 | | E(HARM)=0.000 E(CDIH)=5.813 E(NCS )=0.000 E(NOE )=26.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.728 grad(E)=7.895 E(BOND)=599.561 E(ANGL)=272.249 | | E(DIHE)=2246.815 E(IMPR)=115.280 E(VDW )=1512.524 E(ELEC)=-22222.903 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=25.847 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17459.238 grad(E)=3.859 E(BOND)=607.542 E(ANGL)=272.812 | | E(DIHE)=2246.623 E(IMPR)=94.383 E(VDW )=1512.903 E(ELEC)=-22225.337 | | E(HARM)=0.000 E(CDIH)=5.850 E(NCS )=0.000 E(NOE )=25.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17481.138 grad(E)=2.562 E(BOND)=594.083 E(ANGL)=267.006 | | E(DIHE)=2246.629 E(IMPR)=91.095 E(VDW )=1512.037 E(ELEC)=-22223.674 | | E(HARM)=0.000 E(CDIH)=5.889 E(NCS )=0.000 E(NOE )=25.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-17493.939 grad(E)=2.632 E(BOND)=584.046 E(ANGL)=262.654 | | E(DIHE)=2246.732 E(IMPR)=91.237 E(VDW )=1510.926 E(ELEC)=-22221.113 | | E(HARM)=0.000 E(CDIH)=6.062 E(NCS )=0.000 E(NOE )=25.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17502.952 grad(E)=4.104 E(BOND)=576.142 E(ANGL)=260.830 | | E(DIHE)=2246.614 E(IMPR)=95.065 E(VDW )=1509.029 E(ELEC)=-22221.617 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=25.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17505.132 grad(E)=2.733 E(BOND)=577.699 E(ANGL)=260.814 | | E(DIHE)=2246.609 E(IMPR)=90.493 E(VDW )=1509.576 E(ELEC)=-22221.463 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=25.236 | | 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= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17516.727 grad(E)=2.791 E(BOND)=572.206 E(ANGL)=258.826 | | E(DIHE)=2246.445 E(IMPR)=89.879 E(VDW )=1507.838 E(ELEC)=-22222.673 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=24.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17516.742 grad(E)=2.893 E(BOND)=572.096 E(ANGL)=258.807 | | E(DIHE)=2246.440 E(IMPR)=90.114 E(VDW )=1507.778 E(ELEC)=-22222.718 | | E(HARM)=0.000 E(CDIH)=5.847 E(NCS )=0.000 E(NOE )=24.894 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17529.942 grad(E)=2.273 E(BOND)=568.686 E(ANGL)=255.670 | | E(DIHE)=2246.423 E(IMPR)=88.260 E(VDW )=1506.055 E(ELEC)=-22225.475 | | E(HARM)=0.000 E(CDIH)=5.866 E(NCS )=0.000 E(NOE )=24.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17530.194 grad(E)=2.593 E(BOND)=568.570 E(ANGL)=255.446 | | E(DIHE)=2246.437 E(IMPR)=89.045 E(VDW )=1505.818 E(ELEC)=-22225.908 | | E(HARM)=0.000 E(CDIH)=5.873 E(NCS )=0.000 E(NOE )=24.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17539.980 grad(E)=2.637 E(BOND)=567.788 E(ANGL)=252.130 | | E(DIHE)=2246.946 E(IMPR)=90.226 E(VDW )=1504.282 E(ELEC)=-22231.594 | | E(HARM)=0.000 E(CDIH)=5.967 E(NCS )=0.000 E(NOE )=24.275 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17540.068 grad(E)=2.399 E(BOND)=567.663 E(ANGL)=252.291 | | E(DIHE)=2246.898 E(IMPR)=89.538 E(VDW )=1504.398 E(ELEC)=-22231.105 | | E(HARM)=0.000 E(CDIH)=5.952 E(NCS )=0.000 E(NOE )=24.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17551.438 grad(E)=1.810 E(BOND)=568.742 E(ANGL)=249.665 | | E(DIHE)=2247.262 E(IMPR)=87.947 E(VDW )=1503.198 E(ELEC)=-22238.255 | | E(HARM)=0.000 E(CDIH)=5.902 E(NCS )=0.000 E(NOE )=24.102 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17552.984 grad(E)=2.460 E(BOND)=570.563 E(ANGL)=249.011 | | E(DIHE)=2247.505 E(IMPR)=89.360 E(VDW )=1502.694 E(ELEC)=-22242.017 | | E(HARM)=0.000 E(CDIH)=5.892 E(NCS )=0.000 E(NOE )=24.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17567.478 grad(E)=2.345 E(BOND)=574.695 E(ANGL)=247.473 | | E(DIHE)=2246.861 E(IMPR)=89.749 E(VDW )=1501.349 E(ELEC)=-22257.084 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=23.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17567.698 grad(E)=2.649 E(BOND)=575.751 E(ANGL)=247.648 | | E(DIHE)=2246.785 E(IMPR)=90.610 E(VDW )=1501.231 E(ELEC)=-22259.172 | | E(HARM)=0.000 E(CDIH)=5.763 E(NCS )=0.000 E(NOE )=23.686 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17572.229 grad(E)=4.399 E(BOND)=583.493 E(ANGL)=248.417 | | E(DIHE)=2246.343 E(IMPR)=96.803 E(VDW )=1500.495 E(ELEC)=-22277.136 | | E(HARM)=0.000 E(CDIH)=5.895 E(NCS )=0.000 E(NOE )=23.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17576.393 grad(E)=2.364 E(BOND)=579.242 E(ANGL)=247.547 | | E(DIHE)=2246.499 E(IMPR)=90.097 E(VDW )=1500.646 E(ELEC)=-22269.803 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=23.546 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17585.773 grad(E)=1.346 E(BOND)=581.242 E(ANGL)=246.255 | | E(DIHE)=2246.642 E(IMPR)=87.802 E(VDW )=1500.236 E(ELEC)=-22277.345 | | E(HARM)=0.000 E(CDIH)=5.914 E(NCS )=0.000 E(NOE )=23.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17587.119 grad(E)=1.631 E(BOND)=583.757 E(ANGL)=246.231 | | E(DIHE)=2246.741 E(IMPR)=88.016 E(VDW )=1500.143 E(ELEC)=-22281.471 | | E(HARM)=0.000 E(CDIH)=6.010 E(NCS )=0.000 E(NOE )=23.452 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17593.180 grad(E)=1.504 E(BOND)=582.846 E(ANGL)=245.069 | | E(DIHE)=2246.420 E(IMPR)=87.768 E(VDW )=1499.882 E(ELEC)=-22284.488 | | E(HARM)=0.000 E(CDIH)=5.906 E(NCS )=0.000 E(NOE )=23.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17593.401 grad(E)=1.813 E(BOND)=582.961 E(ANGL)=245.003 | | E(DIHE)=2246.354 E(IMPR)=88.315 E(VDW )=1499.849 E(ELEC)=-22285.183 | | E(HARM)=0.000 E(CDIH)=5.888 E(NCS )=0.000 E(NOE )=23.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17599.162 grad(E)=2.163 E(BOND)=581.426 E(ANGL)=243.805 | | E(DIHE)=2246.257 E(IMPR)=88.655 E(VDW )=1499.586 E(ELEC)=-22288.179 | | E(HARM)=0.000 E(CDIH)=5.894 E(NCS )=0.000 E(NOE )=23.395 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17599.202 grad(E)=1.992 E(BOND)=581.454 E(ANGL)=243.836 | | E(DIHE)=2246.262 E(IMPR)=88.315 E(VDW )=1499.594 E(ELEC)=-22287.951 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=23.396 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17606.235 grad(E)=1.652 E(BOND)=579.198 E(ANGL)=242.688 | | E(DIHE)=2246.167 E(IMPR)=87.930 E(VDW )=1499.600 E(ELEC)=-22291.201 | | E(HARM)=0.000 E(CDIH)=5.977 E(NCS )=0.000 E(NOE )=23.407 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17606.567 grad(E)=2.028 E(BOND)=578.953 E(ANGL)=242.645 | | E(DIHE)=2246.151 E(IMPR)=88.683 E(VDW )=1499.653 E(ELEC)=-22292.075 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=23.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17610.262 grad(E)=2.803 E(BOND)=576.810 E(ANGL)=243.004 | | E(DIHE)=2245.938 E(IMPR)=91.071 E(VDW )=1500.144 E(ELEC)=-22296.662 | | E(HARM)=0.000 E(CDIH)=5.949 E(NCS )=0.000 E(NOE )=23.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17611.483 grad(E)=1.745 E(BOND)=577.083 E(ANGL)=242.630 | | E(DIHE)=2246.001 E(IMPR)=88.601 E(VDW )=1499.923 E(ELEC)=-22295.141 | | E(HARM)=0.000 E(CDIH)=5.961 E(NCS )=0.000 E(NOE )=23.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17616.072 grad(E)=1.072 E(BOND)=575.129 E(ANGL)=242.969 | | E(DIHE)=2245.913 E(IMPR)=87.424 E(VDW )=1500.375 E(ELEC)=-22297.140 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=23.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-17616.407 grad(E)=1.313 E(BOND)=574.821 E(ANGL)=243.277 | | E(DIHE)=2245.889 E(IMPR)=87.672 E(VDW )=1500.567 E(ELEC)=-22297.842 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=23.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17620.234 grad(E)=1.027 E(BOND)=572.904 E(ANGL)=243.685 | | E(DIHE)=2245.626 E(IMPR)=86.467 E(VDW )=1501.093 E(ELEC)=-22299.144 | | E(HARM)=0.000 E(CDIH)=5.563 E(NCS )=0.000 E(NOE )=23.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-17620.855 grad(E)=1.440 E(BOND)=572.202 E(ANGL)=244.213 | | E(DIHE)=2245.479 E(IMPR)=86.604 E(VDW )=1501.446 E(ELEC)=-22299.915 | | E(HARM)=0.000 E(CDIH)=5.516 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-17625.275 grad(E)=1.863 E(BOND)=571.482 E(ANGL)=244.076 | | E(DIHE)=2245.019 E(IMPR)=86.707 E(VDW )=1502.753 E(ELEC)=-22304.545 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=23.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17625.275 grad(E)=1.852 E(BOND)=571.481 E(ANGL)=244.073 | | E(DIHE)=2245.022 E(IMPR)=86.689 E(VDW )=1502.744 E(ELEC)=-22304.516 | | E(HARM)=0.000 E(CDIH)=5.583 E(NCS )=0.000 E(NOE )=23.649 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17630.365 grad(E)=1.246 E(BOND)=572.671 E(ANGL)=243.952 | | E(DIHE)=2244.707 E(IMPR)=85.599 E(VDW )=1504.457 E(ELEC)=-22311.048 | | E(HARM)=0.000 E(CDIH)=5.616 E(NCS )=0.000 E(NOE )=23.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17630.484 grad(E)=1.431 E(BOND)=573.077 E(ANGL)=244.056 | | E(DIHE)=2244.656 E(IMPR)=85.831 E(VDW )=1504.788 E(ELEC)=-22312.208 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=23.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17634.717 grad(E)=1.189 E(BOND)=574.364 E(ANGL)=243.508 | | E(DIHE)=2244.554 E(IMPR)=85.973 E(VDW )=1506.312 E(ELEC)=-22318.577 | | E(HARM)=0.000 E(CDIH)=5.445 E(NCS )=0.000 E(NOE )=23.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17635.354 grad(E)=1.678 E(BOND)=575.575 E(ANGL)=243.478 | | E(DIHE)=2244.508 E(IMPR)=86.951 E(VDW )=1507.233 E(ELEC)=-22322.172 | | E(HARM)=0.000 E(CDIH)=5.357 E(NCS )=0.000 E(NOE )=23.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17638.760 grad(E)=1.878 E(BOND)=578.927 E(ANGL)=243.148 | | E(DIHE)=2244.289 E(IMPR)=87.897 E(VDW )=1509.908 E(ELEC)=-22331.943 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=23.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17639.098 grad(E)=1.391 E(BOND)=577.927 E(ANGL)=243.093 | | E(DIHE)=2244.335 E(IMPR)=86.957 E(VDW )=1509.262 E(ELEC)=-22329.693 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=23.728 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17642.620 grad(E)=1.072 E(BOND)=578.281 E(ANGL)=241.859 | | E(DIHE)=2244.373 E(IMPR)=86.814 E(VDW )=1510.771 E(ELEC)=-22333.867 | | E(HARM)=0.000 E(CDIH)=5.451 E(NCS )=0.000 E(NOE )=23.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17643.166 grad(E)=1.488 E(BOND)=578.888 E(ANGL)=241.416 | | E(DIHE)=2244.406 E(IMPR)=87.466 E(VDW )=1511.689 E(ELEC)=-22336.270 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=23.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17645.430 grad(E)=2.094 E(BOND)=580.585 E(ANGL)=240.404 | | E(DIHE)=2244.518 E(IMPR)=88.271 E(VDW )=1514.190 E(ELEC)=-22342.760 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=23.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17645.984 grad(E)=1.378 E(BOND)=579.828 E(ANGL)=240.581 | | E(DIHE)=2244.478 E(IMPR)=87.188 E(VDW )=1513.395 E(ELEC)=-22340.773 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=23.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17648.795 grad(E)=1.033 E(BOND)=580.454 E(ANGL)=240.285 | | E(DIHE)=2244.503 E(IMPR)=86.765 E(VDW )=1514.925 E(ELEC)=-22344.932 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=23.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17648.870 grad(E)=1.203 E(BOND)=580.673 E(ANGL)=240.289 | | E(DIHE)=2244.510 E(IMPR)=86.971 E(VDW )=1515.230 E(ELEC)=-22345.730 | | E(HARM)=0.000 E(CDIH)=5.662 E(NCS )=0.000 E(NOE )=23.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17651.665 grad(E)=0.989 E(BOND)=580.608 E(ANGL)=240.356 | | E(DIHE)=2244.639 E(IMPR)=86.660 E(VDW )=1516.569 E(ELEC)=-22349.548 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=23.447 | | 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= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17651.886 grad(E)=1.280 E(BOND)=580.792 E(ANGL)=240.520 | | E(DIHE)=2244.693 E(IMPR)=86.977 E(VDW )=1517.087 E(ELEC)=-22350.960 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=23.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17654.585 grad(E)=1.424 E(BOND)=580.194 E(ANGL)=240.661 | | E(DIHE)=2244.717 E(IMPR)=87.201 E(VDW )=1519.056 E(ELEC)=-22355.466 | | E(HARM)=0.000 E(CDIH)=5.670 E(NCS )=0.000 E(NOE )=23.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17654.615 grad(E)=1.283 E(BOND)=580.192 E(ANGL)=240.608 | | E(DIHE)=2244.713 E(IMPR)=87.002 E(VDW )=1518.861 E(ELEC)=-22355.037 | | E(HARM)=0.000 E(CDIH)=5.661 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17657.844 grad(E)=0.859 E(BOND)=578.273 E(ANGL)=239.745 | | E(DIHE)=2244.530 E(IMPR)=86.997 E(VDW )=1520.845 E(ELEC)=-22357.441 | | E(HARM)=0.000 E(CDIH)=5.812 E(NCS )=0.000 E(NOE )=23.395 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17657.956 grad(E)=1.012 E(BOND)=578.032 E(ANGL)=239.683 | | E(DIHE)=2244.493 E(IMPR)=87.254 E(VDW )=1521.309 E(ELEC)=-22357.977 | | E(HARM)=0.000 E(CDIH)=5.852 E(NCS )=0.000 E(NOE )=23.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17660.186 grad(E)=1.106 E(BOND)=576.050 E(ANGL)=239.176 | | E(DIHE)=2244.388 E(IMPR)=87.549 E(VDW )=1522.884 E(ELEC)=-22359.400 | | E(HARM)=0.000 E(CDIH)=5.704 E(NCS )=0.000 E(NOE )=23.463 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-17660.199 grad(E)=1.192 E(BOND)=575.934 E(ANGL)=239.164 | | E(DIHE)=2244.380 E(IMPR)=87.661 E(VDW )=1523.014 E(ELEC)=-22359.514 | | E(HARM)=0.000 E(CDIH)=5.693 E(NCS )=0.000 E(NOE )=23.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17661.558 grad(E)=1.437 E(BOND)=574.695 E(ANGL)=239.393 | | E(DIHE)=2244.396 E(IMPR)=87.810 E(VDW )=1524.953 E(ELEC)=-22361.971 | | E(HARM)=0.000 E(CDIH)=5.595 E(NCS )=0.000 E(NOE )=23.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-17661.808 grad(E)=0.974 E(BOND)=574.931 E(ANGL)=239.254 | | E(DIHE)=2244.389 E(IMPR)=87.340 E(VDW )=1524.394 E(ELEC)=-22361.278 | | E(HARM)=0.000 E(CDIH)=5.619 E(NCS )=0.000 E(NOE )=23.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17663.421 grad(E)=0.728 E(BOND)=574.568 E(ANGL)=239.395 | | E(DIHE)=2244.335 E(IMPR)=87.042 E(VDW )=1525.467 E(ELEC)=-22363.490 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=23.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0002 ----------------------- | Etotal =-17663.958 grad(E)=1.082 E(BOND)=574.506 E(ANGL)=239.720 | | E(DIHE)=2244.292 E(IMPR)=87.283 E(VDW )=1526.567 E(ELEC)=-22365.700 | | E(HARM)=0.000 E(CDIH)=5.713 E(NCS )=0.000 E(NOE )=23.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17665.662 grad(E)=1.400 E(BOND)=575.143 E(ANGL)=239.913 | | E(DIHE)=2244.060 E(IMPR)=87.795 E(VDW )=1528.897 E(ELEC)=-22370.990 | | E(HARM)=0.000 E(CDIH)=5.768 E(NCS )=0.000 E(NOE )=23.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17665.739 grad(E)=1.145 E(BOND)=574.969 E(ANGL)=239.838 | | E(DIHE)=2244.098 E(IMPR)=87.457 E(VDW )=1528.488 E(ELEC)=-22370.082 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=23.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17667.938 grad(E)=0.834 E(BOND)=575.687 E(ANGL)=239.324 | | E(DIHE)=2243.979 E(IMPR)=87.449 E(VDW )=1530.473 E(ELEC)=-22374.310 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=23.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17668.066 grad(E)=1.031 E(BOND)=576.042 E(ANGL)=239.254 | | E(DIHE)=2243.948 E(IMPR)=87.742 E(VDW )=1531.099 E(ELEC)=-22375.605 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=23.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17669.854 grad(E)=1.061 E(BOND)=576.950 E(ANGL)=238.415 | | E(DIHE)=2243.943 E(IMPR)=87.781 E(VDW )=1533.454 E(ELEC)=-22379.767 | | E(HARM)=0.000 E(CDIH)=5.566 E(NCS )=0.000 E(NOE )=23.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17669.859 grad(E)=1.006 E(BOND)=576.883 E(ANGL)=238.444 | | E(DIHE)=2243.943 E(IMPR)=87.722 E(VDW )=1533.332 E(ELEC)=-22379.556 | | E(HARM)=0.000 E(CDIH)=5.571 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17671.463 grad(E)=0.950 E(BOND)=578.273 E(ANGL)=237.901 | | E(DIHE)=2244.014 E(IMPR)=87.514 E(VDW )=1535.614 E(ELEC)=-22384.170 | | E(HARM)=0.000 E(CDIH)=5.575 E(NCS )=0.000 E(NOE )=23.816 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17671.468 grad(E)=0.897 E(BOND)=578.177 E(ANGL)=237.918 | | E(DIHE)=2244.010 E(IMPR)=87.469 E(VDW )=1535.487 E(ELEC)=-22383.918 | | E(HARM)=0.000 E(CDIH)=5.574 E(NCS )=0.000 E(NOE )=23.815 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17673.237 grad(E)=0.612 E(BOND)=579.395 E(ANGL)=237.845 | | E(DIHE)=2243.911 E(IMPR)=87.039 E(VDW )=1537.299 E(ELEC)=-22388.179 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=23.823 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17673.532 grad(E)=0.820 E(BOND)=580.375 E(ANGL)=237.965 | | E(DIHE)=2243.861 E(IMPR)=87.105 E(VDW )=1538.427 E(ELEC)=-22390.765 | | E(HARM)=0.000 E(CDIH)=5.671 E(NCS )=0.000 E(NOE )=23.830 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17675.328 grad(E)=0.960 E(BOND)=581.460 E(ANGL)=238.209 | | E(DIHE)=2243.745 E(IMPR)=86.949 E(VDW )=1540.900 E(ELEC)=-22395.971 | | E(HARM)=0.000 E(CDIH)=5.565 E(NCS )=0.000 E(NOE )=23.814 | | 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= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17675.332 grad(E)=1.004 E(BOND)=581.535 E(ANGL)=238.235 | | E(DIHE)=2243.741 E(IMPR)=86.979 E(VDW )=1541.018 E(ELEC)=-22396.213 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=23.814 | | 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= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17675.929 grad(E)=1.616 E(BOND)=581.909 E(ANGL)=238.084 | | E(DIHE)=2243.654 E(IMPR)=87.488 E(VDW )=1543.734 E(ELEC)=-22400.070 | | E(HARM)=0.000 E(CDIH)=5.503 E(NCS )=0.000 E(NOE )=23.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-17676.411 grad(E)=0.880 E(BOND)=581.659 E(ANGL)=238.076 | | E(DIHE)=2243.686 E(IMPR)=86.753 E(VDW )=1542.631 E(ELEC)=-22398.527 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=23.787 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-17677.675 grad(E)=0.624 E(BOND)=581.027 E(ANGL)=237.520 | | E(DIHE)=2243.646 E(IMPR)=86.603 E(VDW )=1543.797 E(ELEC)=-22399.571 | | E(HARM)=0.000 E(CDIH)=5.548 E(NCS )=0.000 E(NOE )=23.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0002 ----------------------- | Etotal =-17678.161 grad(E)=0.880 E(BOND)=580.584 E(ANGL)=237.091 | | E(DIHE)=2243.610 E(IMPR)=86.849 E(VDW )=1545.128 E(ELEC)=-22400.730 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=23.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-17679.089 grad(E)=1.347 E(BOND)=579.931 E(ANGL)=236.942 | | E(DIHE)=2243.515 E(IMPR)=87.475 E(VDW )=1547.501 E(ELEC)=-22403.755 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=23.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17679.349 grad(E)=0.875 E(BOND)=580.043 E(ANGL)=236.915 | | E(DIHE)=2243.542 E(IMPR)=86.911 E(VDW )=1546.732 E(ELEC)=-22402.792 | | E(HARM)=0.000 E(CDIH)=5.613 E(NCS )=0.000 E(NOE )=23.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17680.721 grad(E)=0.664 E(BOND)=579.614 E(ANGL)=237.235 | | E(DIHE)=2243.375 E(IMPR)=86.840 E(VDW )=1548.240 E(ELEC)=-22405.303 | | E(HARM)=0.000 E(CDIH)=5.622 E(NCS )=0.000 E(NOE )=23.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-17680.756 grad(E)=0.772 E(BOND)=579.597 E(ANGL)=237.335 | | E(DIHE)=2243.345 E(IMPR)=86.933 E(VDW )=1548.528 E(ELEC)=-22405.771 | | E(HARM)=0.000 E(CDIH)=5.626 E(NCS )=0.000 E(NOE )=23.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17681.810 grad(E)=0.867 E(BOND)=579.295 E(ANGL)=237.845 | | E(DIHE)=2243.235 E(IMPR)=86.693 E(VDW )=1549.900 E(ELEC)=-22408.094 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=23.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17681.810 grad(E)=0.842 E(BOND)=579.298 E(ANGL)=237.827 | | E(DIHE)=2243.238 E(IMPR)=86.680 E(VDW )=1549.861 E(ELEC)=-22408.029 | | E(HARM)=0.000 E(CDIH)=5.684 E(NCS )=0.000 E(NOE )=23.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17682.936 grad(E)=0.720 E(BOND)=579.026 E(ANGL)=237.925 | | E(DIHE)=2243.186 E(IMPR)=86.295 E(VDW )=1551.218 E(ELEC)=-22409.950 | | E(HARM)=0.000 E(CDIH)=5.749 E(NCS )=0.000 E(NOE )=23.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-17682.942 grad(E)=0.769 E(BOND)=579.024 E(ANGL)=237.942 | | E(DIHE)=2243.183 E(IMPR)=86.312 E(VDW )=1551.318 E(ELEC)=-22410.089 | | E(HARM)=0.000 E(CDIH)=5.755 E(NCS )=0.000 E(NOE )=23.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17684.159 grad(E)=0.614 E(BOND)=578.743 E(ANGL)=237.299 | | E(DIHE)=2243.090 E(IMPR)=86.299 E(VDW )=1552.524 E(ELEC)=-22411.467 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=23.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17684.264 grad(E)=0.801 E(BOND)=578.726 E(ANGL)=237.109 | | E(DIHE)=2243.056 E(IMPR)=86.492 E(VDW )=1553.008 E(ELEC)=-22412.005 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=23.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17685.203 grad(E)=1.177 E(BOND)=579.236 E(ANGL)=236.772 | | E(DIHE)=2243.044 E(IMPR)=86.763 E(VDW )=1554.610 E(ELEC)=-22414.953 | | E(HARM)=0.000 E(CDIH)=5.697 E(NCS )=0.000 E(NOE )=23.629 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17685.289 grad(E)=0.896 E(BOND)=579.066 E(ANGL)=236.809 | | E(DIHE)=2243.046 E(IMPR)=86.512 E(VDW )=1554.243 E(ELEC)=-22414.292 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=23.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17686.367 grad(E)=0.684 E(BOND)=579.820 E(ANGL)=237.097 | | E(DIHE)=2243.065 E(IMPR)=86.158 E(VDW )=1555.486 E(ELEC)=-22417.320 | | E(HARM)=0.000 E(CDIH)=5.678 E(NCS )=0.000 E(NOE )=23.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17686.370 grad(E)=0.719 E(BOND)=579.873 E(ANGL)=237.121 | | E(DIHE)=2243.066 E(IMPR)=86.173 E(VDW )=1555.555 E(ELEC)=-22417.485 | | E(HARM)=0.000 E(CDIH)=5.677 E(NCS )=0.000 E(NOE )=23.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-17687.332 grad(E)=0.574 E(BOND)=580.386 E(ANGL)=237.564 | | E(DIHE)=2242.965 E(IMPR)=85.936 E(VDW )=1556.475 E(ELEC)=-22419.983 | | E(HARM)=0.000 E(CDIH)=5.666 E(NCS )=0.000 E(NOE )=23.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-17687.491 grad(E)=0.812 E(BOND)=580.806 E(ANGL)=237.906 | | E(DIHE)=2242.907 E(IMPR)=86.007 E(VDW )=1557.040 E(ELEC)=-22421.484 | | E(HARM)=0.000 E(CDIH)=5.663 E(NCS )=0.000 E(NOE )=23.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17688.337 grad(E)=0.900 E(BOND)=581.980 E(ANGL)=238.506 | | E(DIHE)=2242.694 E(IMPR)=85.828 E(VDW )=1558.664 E(ELEC)=-22425.345 | | E(HARM)=0.000 E(CDIH)=5.653 E(NCS )=0.000 E(NOE )=23.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17688.391 grad(E)=0.708 E(BOND)=581.702 E(ANGL)=238.363 | | E(DIHE)=2242.735 E(IMPR)=85.723 E(VDW )=1558.340 E(ELEC)=-22424.588 | | E(HARM)=0.000 E(CDIH)=5.654 E(NCS )=0.000 E(NOE )=23.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.418 grad(E)=0.502 E(BOND)=581.760 E(ANGL)=237.916 | | E(DIHE)=2242.730 E(IMPR)=85.553 E(VDW )=1559.422 E(ELEC)=-22426.135 | | E(HARM)=0.000 E(CDIH)=5.652 E(NCS )=0.000 E(NOE )=23.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0002 ----------------------- | Etotal =-17689.712 grad(E)=0.714 E(BOND)=582.004 E(ANGL)=237.653 | | E(DIHE)=2242.729 E(IMPR)=85.658 E(VDW )=1560.407 E(ELEC)=-22427.509 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=23.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-17690.736 grad(E)=0.986 E(BOND)=581.896 E(ANGL)=237.183 | | E(DIHE)=2242.732 E(IMPR)=85.635 E(VDW )=1562.735 E(ELEC)=-22430.395 | | E(HARM)=0.000 E(CDIH)=5.764 E(NCS )=0.000 E(NOE )=23.713 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= -0.0001 ----------------------- | Etotal =-17690.791 grad(E)=0.795 E(BOND)=581.865 E(ANGL)=237.235 | | E(DIHE)=2242.730 E(IMPR)=85.494 E(VDW )=1562.302 E(ELEC)=-22429.868 | | E(HARM)=0.000 E(CDIH)=5.743 E(NCS )=0.000 E(NOE )=23.709 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17691.697 grad(E)=0.903 E(BOND)=581.731 E(ANGL)=237.344 | | E(DIHE)=2242.549 E(IMPR)=85.504 E(VDW )=1564.411 E(ELEC)=-22432.741 | | E(HARM)=0.000 E(CDIH)=5.769 E(NCS )=0.000 E(NOE )=23.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0000 ----------------------- | Etotal =-17691.721 grad(E)=0.771 E(BOND)=581.720 E(ANGL)=237.309 | | E(DIHE)=2242.574 E(IMPR)=85.410 E(VDW )=1564.118 E(ELEC)=-22432.347 | | E(HARM)=0.000 E(CDIH)=5.765 E(NCS )=0.000 E(NOE )=23.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17692.689 grad(E)=0.646 E(BOND)=581.593 E(ANGL)=237.620 | | E(DIHE)=2242.458 E(IMPR)=85.245 E(VDW )=1565.895 E(ELEC)=-22434.967 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=23.760 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17692.701 grad(E)=0.718 E(BOND)=581.601 E(ANGL)=237.673 | | E(DIHE)=2242.445 E(IMPR)=85.288 E(VDW )=1566.114 E(ELEC)=-22435.285 | | E(HARM)=0.000 E(CDIH)=5.700 E(NCS )=0.000 E(NOE )=23.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17693.451 grad(E)=0.817 E(BOND)=581.259 E(ANGL)=237.705 | | E(DIHE)=2242.413 E(IMPR)=85.255 E(VDW )=1567.887 E(ELEC)=-22437.455 | | E(HARM)=0.000 E(CDIH)=5.681 E(NCS )=0.000 E(NOE )=23.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-17693.461 grad(E)=0.731 E(BOND)=581.278 E(ANGL)=237.692 | | E(DIHE)=2242.416 E(IMPR)=85.202 E(VDW )=1567.706 E(ELEC)=-22437.236 | | E(HARM)=0.000 E(CDIH)=5.682 E(NCS )=0.000 E(NOE )=23.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17694.330 grad(E)=0.545 E(BOND)=580.668 E(ANGL)=237.400 | | E(DIHE)=2242.398 E(IMPR)=85.017 E(VDW )=1569.260 E(ELEC)=-22438.656 | | E(HARM)=0.000 E(CDIH)=5.744 E(NCS )=0.000 E(NOE )=23.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17694.348 grad(E)=0.624 E(BOND)=580.597 E(ANGL)=237.372 | | E(DIHE)=2242.396 E(IMPR)=85.055 E(VDW )=1569.523 E(ELEC)=-22438.892 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=23.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17695.118 grad(E)=0.654 E(BOND)=579.930 E(ANGL)=237.085 | | E(DIHE)=2242.381 E(IMPR)=84.951 E(VDW )=1570.869 E(ELEC)=-22440.023 | | E(HARM)=0.000 E(CDIH)=5.809 E(NCS )=0.000 E(NOE )=23.880 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17695.148 grad(E)=0.797 E(BOND)=579.805 E(ANGL)=237.038 | | E(DIHE)=2242.379 E(IMPR)=85.018 E(VDW )=1571.194 E(ELEC)=-22440.293 | | E(HARM)=0.000 E(CDIH)=5.823 E(NCS )=0.000 E(NOE )=23.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17696.038 grad(E)=0.550 E(BOND)=579.615 E(ANGL)=237.045 | | E(DIHE)=2242.224 E(IMPR)=84.730 E(VDW )=1572.839 E(ELEC)=-22442.250 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=23.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17696.049 grad(E)=0.610 E(BOND)=579.615 E(ANGL)=237.062 | | E(DIHE)=2242.205 E(IMPR)=84.749 E(VDW )=1573.050 E(ELEC)=-22442.497 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=23.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17696.859 grad(E)=0.440 E(BOND)=580.005 E(ANGL)=237.182 | | E(DIHE)=2242.046 E(IMPR)=84.680 E(VDW )=1574.070 E(ELEC)=-22444.577 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=23.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0002 ----------------------- | Etotal =-17697.163 grad(E)=0.633 E(BOND)=580.628 E(ANGL)=237.459 | | E(DIHE)=2241.877 E(IMPR)=84.798 E(VDW )=1575.197 E(ELEC)=-22446.840 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=23.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0004 ----------------------- | Etotal =-17697.742 grad(E)=1.182 E(BOND)=581.474 E(ANGL)=237.341 | | E(DIHE)=2241.619 E(IMPR)=85.176 E(VDW )=1577.396 E(ELEC)=-22450.705 | | E(HARM)=0.000 E(CDIH)=5.885 E(NCS )=0.000 E(NOE )=24.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17697.915 grad(E)=0.773 E(BOND)=581.135 E(ANGL)=237.334 | | E(DIHE)=2241.701 E(IMPR)=84.821 E(VDW )=1576.677 E(ELEC)=-22449.455 | | E(HARM)=0.000 E(CDIH)=5.828 E(NCS )=0.000 E(NOE )=24.046 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17698.659 grad(E)=0.670 E(BOND)=581.570 E(ANGL)=237.171 | | E(DIHE)=2241.582 E(IMPR)=84.732 E(VDW )=1578.145 E(ELEC)=-22451.886 | | E(HARM)=0.000 E(CDIH)=5.920 E(NCS )=0.000 E(NOE )=24.108 | | 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= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-17698.659 grad(E)=0.663 E(BOND)=581.563 E(ANGL)=237.171 | | E(DIHE)=2241.583 E(IMPR)=84.728 E(VDW )=1578.129 E(ELEC)=-22451.859 | | E(HARM)=0.000 E(CDIH)=5.919 E(NCS )=0.000 E(NOE )=24.107 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17699.396 grad(E)=0.468 E(BOND)=581.814 E(ANGL)=237.140 | | E(DIHE)=2241.508 E(IMPR)=84.641 E(VDW )=1579.119 E(ELEC)=-22453.601 | | E(HARM)=0.000 E(CDIH)=5.832 E(NCS )=0.000 E(NOE )=24.152 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-17699.495 grad(E)=0.621 E(BOND)=582.015 E(ANGL)=237.169 | | E(DIHE)=2241.470 E(IMPR)=84.753 E(VDW )=1579.646 E(ELEC)=-22454.515 | | E(HARM)=0.000 E(CDIH)=5.789 E(NCS )=0.000 E(NOE )=24.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-17700.251 grad(E)=0.667 E(BOND)=582.574 E(ANGL)=237.293 | | E(DIHE)=2241.279 E(IMPR)=84.810 E(VDW )=1581.009 E(ELEC)=-22457.189 | | E(HARM)=0.000 E(CDIH)=5.748 E(NCS )=0.000 E(NOE )=24.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-17700.252 grad(E)=0.684 E(BOND)=582.593 E(ANGL)=237.299 | | E(DIHE)=2241.274 E(IMPR)=84.823 E(VDW )=1581.046 E(ELEC)=-22457.260 | | E(HARM)=0.000 E(CDIH)=5.747 E(NCS )=0.000 E(NOE )=24.226 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17701.062 grad(E)=0.574 E(BOND)=583.217 E(ANGL)=237.493 | | E(DIHE)=2241.209 E(IMPR)=84.704 E(VDW )=1582.505 E(ELEC)=-22460.322 | | E(HARM)=0.000 E(CDIH)=5.869 E(NCS )=0.000 E(NOE )=24.264 | | 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= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17701.066 grad(E)=0.615 E(BOND)=583.278 E(ANGL)=237.516 | | E(DIHE)=2241.204 E(IMPR)=84.728 E(VDW )=1582.616 E(ELEC)=-22460.553 | | E(HARM)=0.000 E(CDIH)=5.878 E(NCS )=0.000 E(NOE )=24.267 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17701.851 grad(E)=0.568 E(BOND)=583.207 E(ANGL)=237.605 | | E(DIHE)=2241.238 E(IMPR)=84.573 E(VDW )=1583.892 E(ELEC)=-22462.578 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=24.278 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17701.883 grad(E)=0.690 E(BOND)=583.234 E(ANGL)=237.653 | | E(DIHE)=2241.248 E(IMPR)=84.615 E(VDW )=1584.209 E(ELEC)=-22463.074 | | E(HARM)=0.000 E(CDIH)=5.950 E(NCS )=0.000 E(NOE )=24.281 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17702.402 grad(E)=0.844 E(BOND)=582.623 E(ANGL)=237.697 | | E(DIHE)=2241.233 E(IMPR)=84.726 E(VDW )=1585.828 E(ELEC)=-22464.560 | | E(HARM)=0.000 E(CDIH)=5.784 E(NCS )=0.000 E(NOE )=24.267 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-17702.482 grad(E)=0.591 E(BOND)=582.748 E(ANGL)=237.660 | | E(DIHE)=2241.236 E(IMPR)=84.549 E(VDW )=1585.392 E(ELEC)=-22464.165 | | E(HARM)=0.000 E(CDIH)=5.827 E(NCS )=0.000 E(NOE )=24.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17703.108 grad(E)=0.417 E(BOND)=582.118 E(ANGL)=237.550 | | E(DIHE)=2241.171 E(IMPR)=84.565 E(VDW )=1586.234 E(ELEC)=-22464.677 | | E(HARM)=0.000 E(CDIH)=5.686 E(NCS )=0.000 E(NOE )=24.244 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17703.262 grad(E)=0.578 E(BOND)=581.727 E(ANGL)=237.533 | | E(DIHE)=2241.122 E(IMPR)=84.714 E(VDW )=1586.913 E(ELEC)=-22465.082 | | E(HARM)=0.000 E(CDIH)=5.588 E(NCS )=0.000 E(NOE )=24.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17703.725 grad(E)=0.969 E(BOND)=581.392 E(ANGL)=237.312 | | E(DIHE)=2241.244 E(IMPR)=84.988 E(VDW )=1588.319 E(ELEC)=-22466.899 | | E(HARM)=0.000 E(CDIH)=5.756 E(NCS )=0.000 E(NOE )=24.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17703.802 grad(E)=0.686 E(BOND)=581.446 E(ANGL)=237.348 | | E(DIHE)=2241.210 E(IMPR)=84.780 E(VDW )=1587.930 E(ELEC)=-22466.402 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=24.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17704.457 grad(E)=0.476 E(BOND)=581.511 E(ANGL)=237.211 | | E(DIHE)=2241.316 E(IMPR)=84.766 E(VDW )=1588.902 E(ELEC)=-22468.157 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=24.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-17704.489 grad(E)=0.576 E(BOND)=581.566 E(ANGL)=237.198 | | E(DIHE)=2241.346 E(IMPR)=84.838 E(VDW )=1589.169 E(ELEC)=-22468.633 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=24.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.141 grad(E)=0.469 E(BOND)=581.705 E(ANGL)=237.218 | | E(DIHE)=2241.270 E(IMPR)=85.067 E(VDW )=1590.117 E(ELEC)=-22470.318 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=24.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-17705.234 grad(E)=0.653 E(BOND)=581.847 E(ANGL)=237.275 | | E(DIHE)=2241.230 E(IMPR)=85.323 E(VDW )=1590.640 E(ELEC)=-22471.234 | | E(HARM)=0.000 E(CDIH)=5.631 E(NCS )=0.000 E(NOE )=24.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17705.847 grad(E)=0.683 E(BOND)=582.092 E(ANGL)=237.240 | | E(DIHE)=2241.269 E(IMPR)=85.403 E(VDW )=1592.146 E(ELEC)=-22473.476 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=24.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-17705.867 grad(E)=0.574 E(BOND)=582.030 E(ANGL)=237.230 | | E(DIHE)=2241.263 E(IMPR)=85.325 E(VDW )=1591.917 E(ELEC)=-22473.139 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=24.012 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17706.539 grad(E)=0.416 E(BOND)=581.891 E(ANGL)=236.854 | | E(DIHE)=2241.461 E(IMPR)=85.075 E(VDW )=1592.865 E(ELEC)=-22474.328 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=23.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17706.632 grad(E)=0.560 E(BOND)=581.900 E(ANGL)=236.704 | | E(DIHE)=2241.568 E(IMPR)=85.050 E(VDW )=1593.375 E(ELEC)=-22474.958 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=23.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17707.124 grad(E)=0.854 E(BOND)=582.643 E(ANGL)=236.901 | | E(DIHE)=2241.523 E(IMPR)=85.154 E(VDW )=1594.631 E(ELEC)=-22477.642 | | E(HARM)=0.000 E(CDIH)=5.719 E(NCS )=0.000 E(NOE )=23.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= -0.0001 ----------------------- | Etotal =-17707.176 grad(E)=0.642 E(BOND)=582.433 E(ANGL)=236.833 | | E(DIHE)=2241.533 E(IMPR)=85.025 E(VDW )=1594.332 E(ELEC)=-22477.011 | | E(HARM)=0.000 E(CDIH)=5.726 E(NCS )=0.000 E(NOE )=23.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17707.702 grad(E)=0.547 E(BOND)=583.277 E(ANGL)=237.265 | | E(DIHE)=2241.405 E(IMPR)=85.007 E(VDW )=1595.265 E(ELEC)=-22479.412 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17707.703 grad(E)=0.530 E(BOND)=583.247 E(ANGL)=237.249 | | E(DIHE)=2241.409 E(IMPR)=84.997 E(VDW )=1595.236 E(ELEC)=-22479.338 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=23.938 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.197 grad(E)=0.428 E(BOND)=583.662 E(ANGL)=237.356 | | E(DIHE)=2241.346 E(IMPR)=85.027 E(VDW )=1595.856 E(ELEC)=-22480.910 | | E(HARM)=0.000 E(CDIH)=5.533 E(NCS )=0.000 E(NOE )=23.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17708.282 grad(E)=0.610 E(BOND)=583.978 E(ANGL)=237.461 | | E(DIHE)=2241.309 E(IMPR)=85.164 E(VDW )=1596.246 E(ELEC)=-22481.888 | | E(HARM)=0.000 E(CDIH)=5.518 E(NCS )=0.000 E(NOE )=23.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17708.755 grad(E)=0.625 E(BOND)=584.469 E(ANGL)=237.315 | | E(DIHE)=2241.232 E(IMPR)=85.336 E(VDW )=1597.269 E(ELEC)=-22483.972 | | E(HARM)=0.000 E(CDIH)=5.657 E(NCS )=0.000 E(NOE )=23.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17708.772 grad(E)=0.523 E(BOND)=584.373 E(ANGL)=237.325 | | E(DIHE)=2241.244 E(IMPR)=85.255 E(VDW )=1597.108 E(ELEC)=-22483.649 | | E(HARM)=0.000 E(CDIH)=5.634 E(NCS )=0.000 E(NOE )=23.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17709.312 grad(E)=0.367 E(BOND)=584.003 E(ANGL)=236.906 | | E(DIHE)=2241.210 E(IMPR)=85.312 E(VDW )=1597.702 E(ELEC)=-22484.087 | | E(HARM)=0.000 E(CDIH)=5.692 E(NCS )=0.000 E(NOE )=23.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17709.444 grad(E)=0.512 E(BOND)=583.799 E(ANGL)=236.637 | | E(DIHE)=2241.186 E(IMPR)=85.481 E(VDW )=1598.180 E(ELEC)=-22484.432 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=23.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-17709.957 grad(E)=0.690 E(BOND)=583.262 E(ANGL)=236.734 | | E(DIHE)=2240.972 E(IMPR)=85.813 E(VDW )=1599.103 E(ELEC)=-22485.290 | | E(HARM)=0.000 E(CDIH)=5.431 E(NCS )=0.000 E(NOE )=24.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17709.975 grad(E)=0.578 E(BOND)=583.322 E(ANGL)=236.704 | | E(DIHE)=2241.005 E(IMPR)=85.709 E(VDW )=1598.957 E(ELEC)=-22485.157 | | E(HARM)=0.000 E(CDIH)=5.477 E(NCS )=0.000 E(NOE )=24.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17710.383 grad(E)=0.646 E(BOND)=583.096 E(ANGL)=237.101 | | E(DIHE)=2240.971 E(IMPR)=85.667 E(VDW )=1599.761 E(ELEC)=-22486.423 | | E(HARM)=0.000 E(CDIH)=5.360 E(NCS )=0.000 E(NOE )=24.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17710.406 grad(E)=0.517 E(BOND)=583.119 E(ANGL)=237.014 | | E(DIHE)=2240.977 E(IMPR)=85.611 E(VDW )=1599.609 E(ELEC)=-22486.186 | | E(HARM)=0.000 E(CDIH)=5.381 E(NCS )=0.000 E(NOE )=24.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17710.893 grad(E)=0.360 E(BOND)=582.920 E(ANGL)=237.041 | | E(DIHE)=2241.058 E(IMPR)=85.395 E(VDW )=1600.170 E(ELEC)=-22487.135 | | E(HARM)=0.000 E(CDIH)=5.524 E(NCS )=0.000 E(NOE )=24.135 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17710.983 grad(E)=0.488 E(BOND)=582.862 E(ANGL)=237.103 | | E(DIHE)=2241.113 E(IMPR)=85.348 E(VDW )=1600.540 E(ELEC)=-22487.750 | | E(HARM)=0.000 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=24.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-17711.386 grad(E)=0.719 E(BOND)=582.449 E(ANGL)=237.003 | | E(DIHE)=2241.152 E(IMPR)=85.221 E(VDW )=1601.355 E(ELEC)=-22488.493 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=24.277 | | 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= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17711.403 grad(E)=0.592 E(BOND)=582.503 E(ANGL)=237.010 | | E(DIHE)=2241.145 E(IMPR)=85.186 E(VDW )=1601.215 E(ELEC)=-22488.367 | | E(HARM)=0.000 E(CDIH)=5.645 E(NCS )=0.000 E(NOE )=24.260 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17711.855 grad(E)=0.446 E(BOND)=582.215 E(ANGL)=236.902 | | E(DIHE)=2241.075 E(IMPR)=85.066 E(VDW )=1601.816 E(ELEC)=-22488.820 | | E(HARM)=0.000 E(CDIH)=5.546 E(NCS )=0.000 E(NOE )=24.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17711.857 grad(E)=0.477 E(BOND)=582.200 E(ANGL)=236.899 | | E(DIHE)=2241.070 E(IMPR)=85.076 E(VDW )=1601.864 E(ELEC)=-22488.856 | | E(HARM)=0.000 E(CDIH)=5.539 E(NCS )=0.000 E(NOE )=24.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17712.253 grad(E)=0.386 E(BOND)=582.152 E(ANGL)=236.661 | | E(DIHE)=2240.987 E(IMPR)=85.103 E(VDW )=1602.279 E(ELEC)=-22489.354 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=24.406 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17712.304 grad(E)=0.524 E(BOND)=582.163 E(ANGL)=236.561 | | E(DIHE)=2240.945 E(IMPR)=85.203 E(VDW )=1602.492 E(ELEC)=-22489.606 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=24.434 | | 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= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17712.736 grad(E)=0.476 E(BOND)=582.575 E(ANGL)=236.314 | | E(DIHE)=2240.996 E(IMPR)=85.042 E(VDW )=1603.162 E(ELEC)=-22490.920 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=24.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17712.736 grad(E)=0.461 E(BOND)=582.559 E(ANGL)=236.319 | | E(DIHE)=2240.994 E(IMPR)=85.039 E(VDW )=1603.141 E(ELEC)=-22490.879 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=24.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.185 grad(E)=0.348 E(BOND)=583.083 E(ANGL)=236.396 | | E(DIHE)=2241.004 E(IMPR)=84.936 E(VDW )=1603.660 E(ELEC)=-22492.412 | | E(HARM)=0.000 E(CDIH)=5.597 E(NCS )=0.000 E(NOE )=24.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-17713.246 grad(E)=0.467 E(BOND)=583.410 E(ANGL)=236.469 | | E(DIHE)=2241.011 E(IMPR)=84.964 E(VDW )=1603.939 E(ELEC)=-22493.222 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=24.576 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17713.666 grad(E)=0.640 E(BOND)=584.148 E(ANGL)=236.718 | | E(DIHE)=2240.867 E(IMPR)=85.047 E(VDW )=1604.635 E(ELEC)=-22495.174 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=24.633 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17713.679 grad(E)=0.541 E(BOND)=584.020 E(ANGL)=236.669 | | E(DIHE)=2240.888 E(IMPR)=84.992 E(VDW )=1604.530 E(ELEC)=-22494.882 | | E(HARM)=0.000 E(CDIH)=5.479 E(NCS )=0.000 E(NOE )=24.624 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17713.992 grad(E)=0.632 E(BOND)=584.395 E(ANGL)=236.587 | | E(DIHE)=2240.798 E(IMPR)=85.024 E(VDW )=1605.069 E(ELEC)=-22496.005 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=24.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.018 grad(E)=0.483 E(BOND)=584.298 E(ANGL)=236.594 | | E(DIHE)=2240.817 E(IMPR)=84.952 E(VDW )=1604.950 E(ELEC)=-22495.761 | | E(HARM)=0.000 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=24.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17714.406 grad(E)=0.330 E(BOND)=584.266 E(ANGL)=236.271 | | E(DIHE)=2240.851 E(IMPR)=84.839 E(VDW )=1605.248 E(ELEC)=-22496.138 | | E(HARM)=0.000 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=24.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17714.495 grad(E)=0.441 E(BOND)=584.306 E(ANGL)=236.063 | | E(DIHE)=2240.878 E(IMPR)=84.843 E(VDW )=1605.479 E(ELEC)=-22496.422 | | E(HARM)=0.000 E(CDIH)=5.672 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17714.834 grad(E)=0.606 E(BOND)=584.314 E(ANGL)=236.104 | | E(DIHE)=2240.888 E(IMPR)=84.869 E(VDW )=1605.871 E(ELEC)=-22497.204 | | E(HARM)=0.000 E(CDIH)=5.624 E(NCS )=0.000 E(NOE )=24.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17714.840 grad(E)=0.533 E(BOND)=584.303 E(ANGL)=236.094 | | E(DIHE)=2240.887 E(IMPR)=84.836 E(VDW )=1605.824 E(ELEC)=-22497.112 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=24.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.229 grad(E)=0.385 E(BOND)=584.354 E(ANGL)=236.370 | | E(DIHE)=2240.785 E(IMPR)=84.795 E(VDW )=1606.105 E(ELEC)=-22497.841 | | E(HARM)=0.000 E(CDIH)=5.502 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0000 ----------------------- | Etotal =-17715.235 grad(E)=0.431 E(BOND)=584.373 E(ANGL)=236.418 | | E(DIHE)=2240.771 E(IMPR)=84.816 E(VDW )=1606.147 E(ELEC)=-22497.946 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=24.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.605 grad(E)=0.311 E(BOND)=584.200 E(ANGL)=236.426 | | E(DIHE)=2240.691 E(IMPR)=84.784 E(VDW )=1606.289 E(ELEC)=-22498.170 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=24.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-17715.698 grad(E)=0.428 E(BOND)=584.122 E(ANGL)=236.474 | | E(DIHE)=2240.629 E(IMPR)=84.848 E(VDW )=1606.409 E(ELEC)=-22498.348 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=24.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0004 ----------------------- | Etotal =-17715.976 grad(E)=0.658 E(BOND)=583.299 E(ANGL)=236.136 | | E(DIHE)=2240.762 E(IMPR)=84.836 E(VDW )=1606.608 E(ELEC)=-22497.919 | | E(HARM)=0.000 E(CDIH)=5.650 E(NCS )=0.000 E(NOE )=24.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= -0.0001 ----------------------- | Etotal =-17716.026 grad(E)=0.463 E(BOND)=583.503 E(ANGL)=236.214 | | E(DIHE)=2240.724 E(IMPR)=84.761 E(VDW )=1606.551 E(ELEC)=-22498.040 | | E(HARM)=0.000 E(CDIH)=5.604 E(NCS )=0.000 E(NOE )=24.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17716.351 grad(E)=0.440 E(BOND)=582.871 E(ANGL)=236.056 | | E(DIHE)=2240.814 E(IMPR)=84.622 E(VDW )=1606.661 E(ELEC)=-22497.652 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=24.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17716.351 grad(E)=0.437 E(BOND)=582.874 E(ANGL)=236.057 | | E(DIHE)=2240.814 E(IMPR)=84.621 E(VDW )=1606.660 E(ELEC)=-22497.655 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=24.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-17716.658 grad(E)=0.457 E(BOND)=582.696 E(ANGL)=236.159 | | E(DIHE)=2240.765 E(IMPR)=84.655 E(VDW )=1606.757 E(ELEC)=-22497.870 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=24.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17716.658 grad(E)=0.477 E(BOND)=582.690 E(ANGL)=236.166 | | E(DIHE)=2240.763 E(IMPR)=84.665 E(VDW )=1606.761 E(ELEC)=-22497.880 | | E(HARM)=0.000 E(CDIH)=5.545 E(NCS )=0.000 E(NOE )=24.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17716.956 grad(E)=0.427 E(BOND)=582.942 E(ANGL)=236.316 | | E(DIHE)=2240.704 E(IMPR)=84.776 E(VDW )=1606.828 E(ELEC)=-22498.650 | | E(HARM)=0.000 E(CDIH)=5.505 E(NCS )=0.000 E(NOE )=24.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17716.956 grad(E)=0.415 E(BOND)=582.933 E(ANGL)=236.310 | | E(DIHE)=2240.706 E(IMPR)=84.767 E(VDW )=1606.826 E(ELEC)=-22498.628 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=24.624 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17717.277 grad(E)=0.294 E(BOND)=583.255 E(ANGL)=236.223 | | E(DIHE)=2240.788 E(IMPR)=84.641 E(VDW )=1606.892 E(ELEC)=-22499.280 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=24.616 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17717.352 grad(E)=0.393 E(BOND)=583.557 E(ANGL)=236.189 | | E(DIHE)=2240.854 E(IMPR)=84.616 E(VDW )=1606.947 E(ELEC)=-22499.781 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=24.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17717.642 grad(E)=0.565 E(BOND)=583.715 E(ANGL)=235.963 | | E(DIHE)=2240.906 E(IMPR)=84.558 E(VDW )=1607.107 E(ELEC)=-22500.092 | | E(HARM)=0.000 E(CDIH)=5.590 E(NCS )=0.000 E(NOE )=24.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17717.653 grad(E)=0.473 E(BOND)=583.677 E(ANGL)=235.991 | | E(DIHE)=2240.897 E(IMPR)=84.533 E(VDW )=1607.081 E(ELEC)=-22500.043 | | E(HARM)=0.000 E(CDIH)=5.600 E(NCS )=0.000 E(NOE )=24.611 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17717.949 grad(E)=0.400 E(BOND)=583.873 E(ANGL)=235.828 | | E(DIHE)=2240.814 E(IMPR)=84.428 E(VDW )=1607.222 E(ELEC)=-22500.251 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=24.626 | | E(COUP)=0.000 E(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 =-17717.949 grad(E)=0.394 E(BOND)=583.868 E(ANGL)=235.829 | | E(DIHE)=2240.816 E(IMPR)=84.427 E(VDW )=1607.220 E(ELEC)=-22500.247 | | E(HARM)=0.000 E(CDIH)=5.512 E(NCS )=0.000 E(NOE )=24.626 | | E(COUP)=0.000 E(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 =-17718.235 grad(E)=0.328 E(BOND)=584.110 E(ANGL)=235.705 | | E(DIHE)=2240.805 E(IMPR)=84.338 E(VDW )=1607.262 E(ELEC)=-22500.669 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=24.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17718.281 grad(E)=0.459 E(BOND)=584.287 E(ANGL)=235.650 | | E(DIHE)=2240.800 E(IMPR)=84.351 E(VDW )=1607.289 E(ELEC)=-22500.920 | | E(HARM)=0.000 E(CDIH)=5.601 E(NCS )=0.000 E(NOE )=24.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17718.522 grad(E)=0.530 E(BOND)=584.783 E(ANGL)=235.659 | | E(DIHE)=2240.817 E(IMPR)=84.245 E(VDW )=1607.367 E(ELEC)=-22501.813 | | E(HARM)=0.000 E(CDIH)=5.723 E(NCS )=0.000 E(NOE )=24.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17718.542 grad(E)=0.408 E(BOND)=584.662 E(ANGL)=235.649 | | E(DIHE)=2240.813 E(IMPR)=84.220 E(VDW )=1607.350 E(ELEC)=-22501.620 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=24.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17718.800 grad(E)=0.326 E(BOND)=584.768 E(ANGL)=235.778 | | E(DIHE)=2240.765 E(IMPR)=84.131 E(VDW )=1607.393 E(ELEC)=-22502.038 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=24.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17718.826 grad(E)=0.419 E(BOND)=584.834 E(ANGL)=235.847 | | E(DIHE)=2240.746 E(IMPR)=84.141 E(VDW )=1607.414 E(ELEC)=-22502.219 | | E(HARM)=0.000 E(CDIH)=5.694 E(NCS )=0.000 E(NOE )=24.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17719.059 grad(E)=0.475 E(BOND)=584.596 E(ANGL)=235.940 | | E(DIHE)=2240.646 E(IMPR)=84.158 E(VDW )=1607.428 E(ELEC)=-22502.194 | | E(HARM)=0.000 E(CDIH)=5.618 E(NCS )=0.000 E(NOE )=24.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17719.067 grad(E)=0.400 E(BOND)=584.624 E(ANGL)=235.920 | | E(DIHE)=2240.661 E(IMPR)=84.127 E(VDW )=1607.425 E(ELEC)=-22502.198 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=24.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.750 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.300 E(NOE)= 4.503 NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 1.00000 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.750 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.300 E(NOE)= 4.503 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.754 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.174 E(NOE)= 1.511 ========== spectrum 1 restraint 31 ========== set-i-atoms 14 ILE HN set-j-atoms 18 SER HB1 R= 4.902 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.104 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 79 ========== set-i-atoms 65 VAL HA set-j-atoms 68 GLU HN R= 3.534 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.196 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.156 E(NOE)= 1.223 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.733 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.123 E(NOE)= 0.758 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.554 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.104 E(NOE)= 0.542 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.456 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.106 E(NOE)= 0.565 ========== spectrum 1 restraint 579 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB1 R= 3.728 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.118 E(NOE)= 0.690 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.755 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.125 E(NOE)= 0.782 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.391 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.161 E(NOE)= 1.300 ========== spectrum 1 restraint 607 ========== set-i-atoms 74 ASN HN set-j-atoms 76 LEU HN R= 4.623 NOE= 0.00 (- 0.00/+ 4.48) Delta= -0.143 E(NOE)= 1.028 ========== spectrum 1 restraint 627 ========== set-i-atoms 15 SER HA set-j-atoms 78 ASP HN R= 4.119 NOE= 0.00 (- 0.00/+ 4.01) Delta= -0.109 E(NOE)= 0.594 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.058 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.108 E(NOE)= 0.581 ========== spectrum 1 restraint 714 ========== set-i-atoms 60 LYS HD1 60 LYS HD2 set-j-atoms 62 PHE HN R= 6.575 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.195 E(NOE)= 1.903 ========== spectrum 1 restraint 754 ========== set-i-atoms 13 PHE HN set-j-atoms 82 LEU HD11 82 LEU HD12 82 LEU HD13 R= 6.645 NOE= 0.00 (- 0.00/+ 6.53) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.750 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.300 E(NOE)= 4.503 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 17 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 17 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 17.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.199614E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.810 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.809537 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 18 N | 18 CA ) 1.400 1.458 -0.058 0.854 250.000 ( 50 N | 50 CA ) 1.397 1.458 -0.061 0.942 250.000 ( 56 C | 57 N ) 1.271 1.329 -0.058 0.830 250.000 ( 61 C | 62 N ) 1.272 1.329 -0.057 0.820 250.000 ( 76 C | 77 N ) 1.273 1.329 -0.056 0.792 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 5 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189903E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 5.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 N | 14 CA | 14 C ) 105.156 111.140 -5.984 2.727 250.000 ( 48 CD | 48 NE | 48 HE ) 113.091 118.099 -5.007 0.382 50.000 ( 50 HN | 50 N | 50 CA ) 113.490 119.237 -5.747 0.503 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.154 124.504 -5.349 0.436 50.000 ( 51 N | 51 CA | 51 C ) 105.564 111.140 -5.575 2.367 250.000 ( 53 HH21| 53 NH2 | 53 HH22) 114.443 120.002 -5.559 0.471 50.000 ( 57 HH11| 57 NH1 | 57 HH12) 114.587 120.002 -5.415 0.447 50.000 ( 63 N | 63 CA | 63 C ) 105.969 111.140 -5.170 2.036 250.000 ( 68 N | 68 CA | 68 HA ) 99.690 108.051 -8.361 1.065 50.000 ( 68 CB | 68 CA | 68 C ) 115.197 110.109 5.088 1.971 250.000 ( 76 HN | 76 N | 76 CA ) 125.391 119.237 6.154 0.577 50.000 ( 76 N | 76 CA | 76 HA ) 101.654 108.051 -6.397 0.623 50.000 ( 76 N | 76 CA | 76 CB ) 116.109 110.476 5.632 2.416 250.000 ( 76 N | 76 CA | 76 C ) 117.480 111.140 6.341 3.062 250.000 ( 76 HA | 76 CA | 76 C ) 102.824 108.991 -6.167 0.579 50.000 ( 75 C | 76 N | 76 HN ) 111.098 119.249 -8.151 1.012 50.000 ( 80 N | 80 CA | 80 C ) 105.937 111.140 -5.202 2.061 250.000 ( 81 C | 82 N | 82 HN ) 124.541 119.249 5.292 0.427 50.000 ( 88 N | 88 CA | 88 C ) 104.478 111.140 -6.661 3.379 250.000 ( 88 CZ | 88 NH2 | 88 HH21) 125.004 119.999 5.005 0.381 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.266 120.002 -5.736 0.501 50.000 ( 89 HN | 89 N | 89 CA ) 113.527 119.237 -5.710 0.497 50.000 ( 89 N | 89 CA | 89 C ) 105.994 111.140 -5.145 2.016 250.000 ( 93 N | 93 CA | 93 C ) 105.698 111.140 -5.441 2.255 250.000 ( 97 N | 97 CA | 97 HA ) 102.850 108.051 -5.201 0.412 50.000 ( 97 CB | 97 CA | 97 C ) 115.793 110.109 5.683 2.460 250.000 ( 98 N | 98 CA | 98 C ) 105.522 112.500 -6.978 3.708 250.000 ( 100 N | 100 CA | 100 C ) 105.659 111.140 -5.481 2.287 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 28 RMS deviation= 1.093 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09306 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 28.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.763 180.000 5.237 0.835 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 171.876 180.000 8.124 2.011 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.237 180.000 -5.763 1.012 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 174.261 180.000 5.739 1.003 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -169.040 180.000 -10.960 3.659 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 172.480 180.000 7.520 1.723 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) -170.004 180.000 -9.996 3.043 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) 174.891 180.000 5.109 0.795 100.000 0 ( 49 CA | 49 C | 50 N | 50 CA ) 173.315 180.000 6.685 1.361 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 174.076 180.000 5.924 1.069 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) 170.137 180.000 9.863 2.963 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.009 180.000 -9.991 3.041 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -173.288 180.000 -6.712 1.372 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 172.766 180.000 7.234 1.594 100.000 0 ( 73 CA | 73 C | 74 N | 74 CA ) -172.883 180.000 -7.117 1.543 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) 173.894 180.000 6.106 1.136 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) -173.834 180.000 -6.166 1.158 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.800 180.000 6.200 1.171 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 173.945 180.000 6.055 1.117 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -168.721 180.000 -11.279 3.875 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 174.096 180.000 5.904 1.062 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -165.067 180.000 -14.933 6.792 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) -171.026 180.000 -8.974 2.453 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 173.577 180.000 6.423 1.257 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 24 RMS deviation= 1.574 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.57414 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 24.0000 (real) X-PLOR> X-PLOR> if ($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: 1677 atoms have been selected out of 4905 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4905 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 178083 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3678.198 grad(E)=2.520 E(BOND)=57.569 E(ANGL)=193.800 | | E(DIHE)=448.132 E(IMPR)=84.127 E(VDW )=-487.040 E(ELEC)=-4005.161 | | E(HARM)=0.000 E(CDIH)=5.630 E(NCS )=0.000 E(NOE )=24.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4905 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_3.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= 4905 current= 0 HEAP: maximum use= 2346511 current use= 822672 X-PLOR: total CPU time= 919.8800 s X-PLOR: entry time at 00:04:38 27-Dec-04 X-PLOR: exit time at 00:19:58 27-Dec-04