XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 11-Sep-04 09:26:35 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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/at3g51030/9valid/c84a/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:11-Sep-04 09:27:32 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1960(MAXA= 36000) NBOND= 1985(MAXB= 36000) NTHETA= 3608(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(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/at3g51030/9valid/c84/analyzed_input/analyzed_13.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: -742.651 COOR>REMARK E-NOE_restraints: 46.5086 COOR>REMARK E-CDIH_restraints: 2.3243 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.517206E-02 COOR>REMARK RMS-CDIH_restraints: 0.454117 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 22 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:10-Sep-04 16:23:18 created by user: COOR>ATOM 1 HA MET 1 2.893 -0.696 -1.154 1.00 0.00 COOR>ATOM 2 CB MET 1 1.161 -0.448 -2.389 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:04:28 $ X-PLOR>!$RCSfile: waterrefine13.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 51.626000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.446000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 56.472000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -4.268000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 41.439000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -3.459000 X-PLOR>evaluate ($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= 2608(MAXA= 36000) NBOND= 2417(MAXB= 36000) NTHETA= 3824(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2131(MAXA= 36000) NBOND= 2099(MAXB= 36000) NTHETA= 3665(MAXT= 36000) NGRP= 185(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2779(MAXA= 36000) NBOND= 2531(MAXB= 36000) NTHETA= 3881(MAXT= 36000) NGRP= 401(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2176(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2176(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2176(MAXA= 36000) NBOND= 2129(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 200(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2824(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 416(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2305(MAXA= 36000) NBOND= 2215(MAXB= 36000) NTHETA= 3723(MAXT= 36000) NGRP= 243(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2953(MAXA= 36000) NBOND= 2647(MAXB= 36000) NTHETA= 3939(MAXT= 36000) NGRP= 459(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2362(MAXA= 36000) NBOND= 2253(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 262(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2362(MAXA= 36000) NBOND= 2253(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 262(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2362(MAXA= 36000) NBOND= 2253(MAXB= 36000) NTHETA= 3742(MAXT= 36000) NGRP= 262(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3010(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3958(MAXT= 36000) NGRP= 478(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2368(MAXA= 36000) NBOND= 2257(MAXB= 36000) NTHETA= 3744(MAXT= 36000) NGRP= 264(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3016(MAXA= 36000) NBOND= 2689(MAXB= 36000) NTHETA= 3960(MAXT= 36000) NGRP= 480(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2380(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3748(MAXT= 36000) NGRP= 268(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3028(MAXA= 36000) NBOND= 2697(MAXB= 36000) NTHETA= 3964(MAXT= 36000) NGRP= 484(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2398(MAXA= 36000) NBOND= 2277(MAXB= 36000) NTHETA= 3754(MAXT= 36000) NGRP= 274(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3046(MAXA= 36000) NBOND= 2709(MAXB= 36000) NTHETA= 3970(MAXT= 36000) NGRP= 490(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2452(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3100(MAXA= 36000) NBOND= 2745(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2494(MAXA= 36000) NBOND= 2341(MAXB= 36000) NTHETA= 3786(MAXT= 36000) NGRP= 306(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3142(MAXA= 36000) NBOND= 2773(MAXB= 36000) NTHETA= 4002(MAXT= 36000) NGRP= 522(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2677(MAXA= 36000) NBOND= 2463(MAXB= 36000) NTHETA= 3847(MAXT= 36000) NGRP= 367(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3325(MAXA= 36000) NBOND= 2895(MAXB= 36000) NTHETA= 4063(MAXT= 36000) NGRP= 583(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2887(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 437(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3535(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 653(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2998(MAXA= 36000) NBOND= 2677(MAXB= 36000) NTHETA= 3954(MAXT= 36000) NGRP= 474(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3646(MAXA= 36000) NBOND= 3109(MAXB= 36000) NTHETA= 4170(MAXT= 36000) NGRP= 690(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3001(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 3955(MAXT= 36000) NGRP= 475(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3649(MAXA= 36000) NBOND= 3111(MAXB= 36000) NTHETA= 4171(MAXT= 36000) NGRP= 691(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3094(MAXA= 36000) NBOND= 2741(MAXB= 36000) NTHETA= 3986(MAXT= 36000) NGRP= 506(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3742(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 4202(MAXT= 36000) NGRP= 722(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3331(MAXA= 36000) NBOND= 2899(MAXB= 36000) NTHETA= 4065(MAXT= 36000) NGRP= 585(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3979(MAXA= 36000) NBOND= 3331(MAXB= 36000) NTHETA= 4281(MAXT= 36000) NGRP= 801(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3559(MAXA= 36000) NBOND= 3051(MAXB= 36000) NTHETA= 4141(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4207(MAXA= 36000) NBOND= 3483(MAXB= 36000) NTHETA= 4357(MAXT= 36000) NGRP= 877(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 4376(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3616(MAXA= 36000) NBOND= 3089(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 680(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4264(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 4376(MAXT= 36000) NGRP= 896(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3748(MAXA= 36000) NBOND= 3177(MAXB= 36000) NTHETA= 4204(MAXT= 36000) NGRP= 724(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4396(MAXA= 36000) NBOND= 3609(MAXB= 36000) NTHETA= 4420(MAXT= 36000) NGRP= 940(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4003(MAXA= 36000) NBOND= 3347(MAXB= 36000) NTHETA= 4289(MAXT= 36000) NGRP= 809(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4651(MAXA= 36000) NBOND= 3779(MAXB= 36000) NTHETA= 4505(MAXT= 36000) NGRP= 1025(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4511(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4511(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4021(MAXA= 36000) NBOND= 3359(MAXB= 36000) NTHETA= 4295(MAXT= 36000) NGRP= 815(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4669(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4511(MAXT= 36000) NGRP= 1031(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4024(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 816(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4672(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4512(MAXT= 36000) NGRP= 1032(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4030(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 4298(MAXT= 36000) NGRP= 818(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4678(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4514(MAXT= 36000) NGRP= 1034(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4192(MAXA= 36000) NBOND= 3473(MAXB= 36000) NTHETA= 4352(MAXT= 36000) NGRP= 872(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4840(MAXA= 36000) NBOND= 3905(MAXB= 36000) NTHETA= 4568(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4336(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 4400(MAXT= 36000) NGRP= 920(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4984(MAXA= 36000) NBOND= 4001(MAXB= 36000) NTHETA= 4616(MAXT= 36000) NGRP= 1136(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4339(MAXA= 36000) NBOND= 3571(MAXB= 36000) NTHETA= 4401(MAXT= 36000) NGRP= 921(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4987(MAXA= 36000) NBOND= 4003(MAXB= 36000) NTHETA= 4617(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4393(MAXA= 36000) NBOND= 3607(MAXB= 36000) NTHETA= 4419(MAXT= 36000) NGRP= 939(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5041(MAXA= 36000) NBOND= 4039(MAXB= 36000) NTHETA= 4635(MAXT= 36000) NGRP= 1155(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4549(MAXA= 36000) NBOND= 3711(MAXB= 36000) NTHETA= 4471(MAXT= 36000) NGRP= 991(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5197(MAXA= 36000) NBOND= 4143(MAXB= 36000) NTHETA= 4687(MAXT= 36000) NGRP= 1207(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4666(MAXA= 36000) NBOND= 3789(MAXB= 36000) NTHETA= 4510(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5314(MAXA= 36000) NBOND= 4221(MAXB= 36000) NTHETA= 4726(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4762(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4542(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4762(MAXA= 36000) NBOND= 3853(MAXB= 36000) NTHETA= 4542(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5410(MAXA= 36000) NBOND= 4285(MAXB= 36000) NTHETA= 4758(MAXT= 36000) NGRP= 1278(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4987(MAXA= 36000) NBOND= 4003(MAXB= 36000) NTHETA= 4617(MAXT= 36000) NGRP= 1137(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5635(MAXA= 36000) NBOND= 4435(MAXB= 36000) NTHETA= 4833(MAXT= 36000) NGRP= 1353(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5170(MAXA= 36000) NBOND= 4125(MAXB= 36000) NTHETA= 4678(MAXT= 36000) NGRP= 1198(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5818(MAXA= 36000) NBOND= 4557(MAXB= 36000) NTHETA= 4894(MAXT= 36000) NGRP= 1414(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4715(MAXT= 36000) NGRP= 1235(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5281(MAXA= 36000) NBOND= 4199(MAXB= 36000) NTHETA= 4715(MAXT= 36000) NGRP= 1235(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5929(MAXA= 36000) NBOND= 4631(MAXB= 36000) NTHETA= 4931(MAXT= 36000) NGRP= 1451(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5287(MAXA= 36000) NBOND= 4203(MAXB= 36000) NTHETA= 4717(MAXT= 36000) NGRP= 1237(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5935(MAXA= 36000) NBOND= 4635(MAXB= 36000) NTHETA= 4933(MAXT= 36000) NGRP= 1453(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5320(MAXA= 36000) NBOND= 4225(MAXB= 36000) NTHETA= 4728(MAXT= 36000) NGRP= 1248(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5968(MAXA= 36000) NBOND= 4657(MAXB= 36000) NTHETA= 4944(MAXT= 36000) NGRP= 1464(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5344(MAXA= 36000) NBOND= 4241(MAXB= 36000) NTHETA= 4736(MAXT= 36000) NGRP= 1256(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5992(MAXA= 36000) NBOND= 4673(MAXB= 36000) NTHETA= 4952(MAXT= 36000) NGRP= 1472(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5359(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4741(MAXT= 36000) NGRP= 1261(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6007(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 4957(MAXT= 36000) NGRP= 1477(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5515(MAXA= 36000) NBOND= 4355(MAXB= 36000) NTHETA= 4793(MAXT= 36000) NGRP= 1313(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6163(MAXA= 36000) NBOND= 4787(MAXB= 36000) NTHETA= 5009(MAXT= 36000) NGRP= 1529(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5662(MAXA= 36000) NBOND= 4453(MAXB= 36000) NTHETA= 4842(MAXT= 36000) NGRP= 1362(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6310(MAXA= 36000) NBOND= 4885(MAXB= 36000) NTHETA= 5058(MAXT= 36000) NGRP= 1578(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5665(MAXA= 36000) NBOND= 4455(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6313(MAXA= 36000) NBOND= 4887(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5665(MAXA= 36000) NBOND= 4455(MAXB= 36000) NTHETA= 4843(MAXT= 36000) NGRP= 1363(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6313(MAXA= 36000) NBOND= 4887(MAXB= 36000) NTHETA= 5059(MAXT= 36000) NGRP= 1579(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5773(MAXA= 36000) NBOND= 4527(MAXB= 36000) NTHETA= 4879(MAXT= 36000) NGRP= 1399(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6421(MAXA= 36000) NBOND= 4959(MAXB= 36000) NTHETA= 5095(MAXT= 36000) NGRP= 1615(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5890(MAXA= 36000) NBOND= 4605(MAXB= 36000) NTHETA= 4918(MAXT= 36000) NGRP= 1438(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6538(MAXA= 36000) NBOND= 5037(MAXB= 36000) NTHETA= 5134(MAXT= 36000) NGRP= 1654(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6553(MAXA= 36000) NBOND= 5047(MAXB= 36000) NTHETA= 5139(MAXT= 36000) NGRP= 1659(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) VECTOR: minimum of selected elements = 1961.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5905(MAXA= 36000) NBOND= 4615(MAXB= 36000) NTHETA= 4923(MAXT= 36000) NGRP= 1443(MAXGRP= 36000) NPHI= 3142(MAXP= 60000) NIMPHI= 1032(MAXIMP= 24000) NDON= 212(MAXPAD= 10000) NACC= 178(MAXPAD= 10000) NNB= 738(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1960 atoms have been selected out of 5905 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/at3g51030/9valid/c84a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 17 and name HA ) (resid 17 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 25 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 25 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 28 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 28 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HA ) (resid 30 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HA ) (resid 30 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HB2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HB1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 37 and name HA ) (resid 37 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 37 and name HA ) (resid 37 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HB2 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 39 and name HA ) (resid 39 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HA ) (resid 42 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HA ) (resid 46 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HA ) (resid 49 and name HB2 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HA ) (resid 49 and name HB1 ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HA ) (resid 53 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HA ) (resid 53 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HA ) (resid 56 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 69 and name HA ) (resid 69 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 69 and name HA ) (resid 69 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HA ) (resid 77 and name HB ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HA ) (resid 82 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HA ) (resid 82 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HA ) (resid 87 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HA ) (resid 87 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HA ) (resid 94 and name HB ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HA ) (resid 100 and name HB2 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HA ) (resid 100 and name HB1 ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 108 and name HA ) (resid 108 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 112 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 112 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HA ) (resid 17 and name HB1 ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 37 and name HN ) (resid 37 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 15 and name HA ) (resid 16 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 16 and name HA1 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 16 and name HA2 ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 19 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HB ) (resid 24 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HA ) (resid 86 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HA ) (resid 86 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 24 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 27 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 27 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 27 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 29 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 29 and name HN ) (resid 29 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 29 and name HN ) (resid 29 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 30 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 29 and name HN ) (resid 29 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HN ) (resid 33 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HN ) (resid 33 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 37 and name HN ) (resid 37 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HN ) (resid 38 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 40 and name HB1 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 40 and name HB2 ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HA ) (resid 95 and name HA ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 45 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HB2 ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HN ) (resid 54 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HN ) (resid 54 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 58 and name HB1 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HA ) (resid 62 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HA ) (resid 63 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 61 and name HA ) (resid 64 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HB2 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HN ) (resid 62 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HN ) (resid 62 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HA ) (resid 66 and name HB# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 63 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB2 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB1 ) (resid 64 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 16 and name HN ) (resid 65 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HA ) (resid 65 and name HB# ) 0.000 0.000 4.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HN ) (resid 65 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 3.960 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 72 and name HA ) (resid 73 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 78 and name HN ) (resid 78 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 90 and name HN ) (resid 90 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HN ) (resid 81 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HB ) (resid 84 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 85 and name HB# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 86 and name HN ) (resid 86 and name HA ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HN ) (resid 89 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 90 and name HN ) (resid 90 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HN ) (resid 92 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HN ) (resid 92 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HN ) (resid 95 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HA ) (resid 97 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HN ) (resid 96 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HN ) (resid 97 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HN ) (resid 97 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 103 and name HA ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 100 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 102 and name HB# ) (resid 103 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HB1 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HN ) (resid 105 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HB2 ) (resid 106 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HA ) (resid 106 and name HA ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HN ) (resid 106 and name HA ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 106 and name HA ) (resid 107 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 106 and name HB# ) (resid 107 and name HN ) 0.000 0.000 4.700 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HN ) (resid 107 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 108 and name HN ) (resid 108 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HN ) (resid 111 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 114 and name HN ) (resid 114 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 114 and name HB# ) (resid 115 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HB1 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HN ) (resid 115 and name HB1 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 119 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 117 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HN ) (resid 118 and name HB ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 119 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HB ) (resid 120 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 119 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 120 and name HA ) (resid 123 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HN ) (resid 121 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HA ) (resid 121 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HA ) (resid 121 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HN ) (resid 121 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HN ) (resid 121 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 120 and name HA ) (resid 123 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 120 and name HA ) (resid 123 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 105 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 72 and name HB2 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HB1 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB2 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 114 and name HA ) (resid 117 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HA ) (resid 108 and name HA ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HA ) (resid 100 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HB ) (resid 119 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 32 and name HA ) (resid 35 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HA ) (resid 62 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HA ) (resid 63 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 78 and name HB2 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 78 and name HB1 ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HA ) (resid 80 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HA ) (resid 85 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 32 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HA ) (resid 19 and name HG12 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HA ) (resid 19 and name HG11 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 25 and name HG2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 25 and name HG1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HA ) (resid 33 and name HG1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HA ) (resid 33 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 33 and name HB# ) (resid 33 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HG2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HA ) (resid 63 and name HG ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB2 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB1 ) (resid 63 and name HG ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 65 and name HA ) (resid 65 and name HG2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HA ) (resid 65 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HB# ) (resid 65 and name HE# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 66 and name HA ) (resid 66 and name HD# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 66 and name HA ) (resid 66 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 66 and name HB# ) (resid 66 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 74 and name HA ) (resid 74 and name HE# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 81 and name HA ) (resid 81 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 81 and name HA ) (resid 81 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 84 and name HA ) (resid 89 and name HG12 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HG1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HG2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HD# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 100 and name HA ) (resid 100 and name HG2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 102 and name HA ) (resid 102 and name HD# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 102 and name HA ) (resid 102 and name HE# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 102 and name HB# ) (resid 102 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HG ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 106 and name HA ) (resid 106 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 106 and name HB# ) (resid 106 and name HE# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 111 and name HG1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 111 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 111 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 111 and name HG2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HG2 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD2 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HG1 ) (resid 111 and name HD1 ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 111 and name HE# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 112 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 112 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 116 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 119 and name HG12 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 119 and name HG11 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HA ) (resid 121 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HA ) (resid 121 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 123 and name HG ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HB2 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HB1 ) (resid 123 and name HG ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 92 and name HA ) (resid 92 and name HG2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HA ) (resid 75 and name HB ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 75 and name HB ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 20 and name HA ) (resid 74 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 20 and name HA ) (resid 74 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HB ) (resid 72 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 11 and name HG1 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 31 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 29 and name HA ) (resid 29 and name HG1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 30 and name HG1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HN ) (resid 31 and name HG ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 32 and name HN ) (resid 32 and name HG# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 33 and name HA ) (resid 33 and name HG2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 52 and name HB2 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 52 and name HB1 ) (resid 55 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 52 and name HD1 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 52 and name HD2 ) (resid 53 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB2 ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 115 and name HA ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB1 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 58 and name HD2 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HB2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HA ) (resid 72 and name HZ ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HA ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HA ) (resid 65 and name HG1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 66 and name HN ) (resid 66 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HA ) (resid 67 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB2 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HA ) (resid 68 and name HD1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HA ) (resid 68 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 70 and name HB ) (resid 72 and name HD# ) 0.000 0.000 6.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 41 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HA ) (resid 72 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HA ) (resid 73 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 73 and name HG ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB2 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 79 and name HG# ) (resid 80 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HN ) (resid 89 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HA ) (resid 92 and name HG1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 94 and name HB ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG1 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG11 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB1 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HN ) (resid 98 and name HB# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 98 and name HN ) (resid 98 and name HG ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HA ) (resid 100 and name HG1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HN ) (resid 100 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HA ) (resid 103 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 103 and name HG12 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HA ) (resid 103 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 79 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HN ) (resid 111 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HN ) (resid 111 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG12 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 119 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 120 and name HA ) (resid 123 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 116 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HN ) (resid 116 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB1 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB2 ) (resid 104 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 34 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HG ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HG ) (resid 68 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB1 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 96 and name HG2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HB2 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HB1 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HG ) (resid 122 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 55 and name HD# ) (resid 112 and name HA ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 75 and name HB ) 0.000 0.000 7.560 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HB ) (resid 94 and name HG1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 84 and name HA ) (resid 89 and name HB ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 84 and name HA ) (resid 89 and name HG11 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HG2 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HG1 ) (resid 95 and name HZ ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 68 and name HD1 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HA ) (resid 73 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 50 and name HB# ) (resid 53 and name HB1 ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HN ) (resid 92 and name HG2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG1 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HD# ) (resid 100 and name HG2 ) 0.000 0.000 6.000 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB2 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB1 ) (resid 70 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HG2 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HB ) (resid 73 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HA ) (resid 72 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HB ) (resid 19 and name HD1# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 19 and name HA ) (resid 19 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 26 and name HA ) (resid 26 and name HG2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HD2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 73 and name HA ) (resid 73 and name HD1# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 73 and name HA ) (resid 73 and name HD2# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 77 and name HA ) (resid 77 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 98 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 98 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 103 and name HA ) (resid 103 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 103 and name HB ) (resid 103 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 115 and name HA ) (resid 115 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 115 and name HA ) (resid 115 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 119 and name HG2# ) (resid 119 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 123 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 123 and name HD2# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 77 and name HG2# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 77 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 18 and name HN ) (resid 18 and name HG1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 19 and name HG2# ) (resid 20 and name HN ) 0.000 0.000 4.260 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE22 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HE21 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE22 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HA ) (resid 20 and name HB# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD1# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG2# ) (resid 110 and name HA ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG2# ) (resid 57 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 34 and name HB# ) (resid 39 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 34 and name HB# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG1# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 39 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 91 and name HB# ) (resid 92 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HA ) (resid 40 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HA ) (resid 40 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG2# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG2# ) 0.000 0.000 6.220 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG2# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB2 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB1 ) (resid 77 and name HG2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 50 and name HB# ) 0.000 0.000 6.320 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HA ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 110 and name HA ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 57 and name HN ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HN ) (resid 56 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD1 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD2 ) 0.000 0.000 4.170 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 61 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 81 and name HA ) (resid 84 and name HB# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 61 and name HB# ) (resid 62 and name HN ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 18 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 17 and name HA ) (resid 64 and name HB# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB2 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 72 and name HB1 ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HG2# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HA ) (resid 89 and name HD1# ) 0.000 0.000 3.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 93 and name HD2 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 93 and name HD1 ) (resid 110 and name HB# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HB ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HB ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HG2# ) (resid 95 and name HN ) 0.000 0.000 4.140 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD1# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HG2# ) (resid 105 and name HN ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HD1# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 103 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB2 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 105 and name HB1 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 112 and name HE# ) 0.000 0.000 6.600 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 117 and name HA ) (resid 120 and name HB# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 105 and name HB2 ) (resid 118 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HA ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HA ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD2# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 119 and name HD1# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD2# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD1# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG2# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG2# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 95 and name HZ ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 59 and name HD# ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD1# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD2# ) (resid 97 and name HD# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG2# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG1# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 89 and name HD1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 90 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 87 and name HE3 ) (resid 103 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD2 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD1 ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 87 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 53 and name HA ) (resid 56 and name HG2# ) 0.000 0.000 4.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 53 and name HA ) (resid 56 and name HD1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB1 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 6.230 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB1 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 122 and name HN ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG2# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD1# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HE# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 49 and name HZ2 ) (resid 92 and name HE# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 47 and name HN ) (resid 92 and name HE# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 46 and name HG2# ) (resid 47 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG2# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD1# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG1# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 4.850 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG2 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG1 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HG1 ) 0.000 0.000 4.700 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HA ) (resid 92 and name HE# ) 0.000 0.000 5.810 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB1 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB2 ) (resid 89 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB1 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HA ) (resid 18 and name HN ) 0.000 0.000 2.430 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 73 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HA ) (resid 62 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HN ) (resid 26 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HN ) (resid 26 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HN ) (resid 27 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 26 and name HB ) (resid 27 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 26 and name HN ) (resid 26 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HB ) (resid 25 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HN ) (resid 25 and name HA ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HA ) (resid 30 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HN ) (resid 98 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HN ) (resid 72 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 74 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 95 and name HA ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HN ) (resid 76 and name HA ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HN ) (resid 61 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 58 and name HA ) (resid 61 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 64 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 64 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 65 and name HN ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HN ) (resid 71 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 71 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 74 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 20 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 74 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HA ) (resid 108 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HA ) (resid 77 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 85 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 84 and name HN ) (resid 85 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HN ) (resid 87 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 85 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 2.400 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HN ) (resid 105 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.490 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HA ) (resid 98 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 99 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 101 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HN ) (resid 101 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 101 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 102 and name HA ) (resid 103 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 104 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HA ) (resid 104 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HA ) (resid 106 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 109 and name HA2 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 110 and name HA ) (resid 111 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 112 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 113 and name HN ) (resid 114 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 113 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HN ) (resid 116 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HN ) (resid 117 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 113 and name HA ) (resid 116 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 120 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HN ) (resid 122 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 122 and name HN ) (resid 123 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 124 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HN ) (resid 123 and name HB2 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 122 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 122 and name HN ) (resid 122 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 122 and name HN ) (resid 122 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HA ) (resid 121 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HB2 ) (resid 116 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 115 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HN ) (resid 115 and name HB2 ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 103 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HN ) (resid 105 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 109 and name HA1 ) (resid 110 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HN ) (resid 111 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HA ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HB2 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HB1 ) (resid 113 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 114 and name HN ) (resid 114 and name HB# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HB2 ) (resid 97 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HN ) (resid 96 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HN ) (resid 95 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 90 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 90 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 88 and name HN ) (resid 88 and name HA ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 86 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 86 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 85 and name HN ) (resid 85 and name HB# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 83 and name HN ) (resid 83 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HN ) (resid 81 and name HB# ) 0.000 0.000 3.870 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 79 and name HN ) (resid 79 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 79 and name HN ) (resid 79 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 78 and name HN ) (resid 78 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HN ) (resid 75 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 72 and name HB1 ) (resid 73 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HA ) (resid 69 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 66 and name HB# ) (resid 67 and name HN ) 0.000 0.000 5.070 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HB1 ) (resid 63 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HA ) (resid 61 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 58 and name HB2 ) (resid 59 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HB ) (resid 57 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HB1 ) (resid 54 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HN ) (resid 49 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HN ) (resid 50 and name HB# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 46 and name HN ) (resid 46 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 31 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 44 and name HB2 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 44 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HN ) (resid 97 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HB ) (resid 43 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HB ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HN ) (resid 42 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 70 and name HA ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 34 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 36 and name HB# ) (resid 37 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 32 and name HN ) (resid 32 and name HA ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HB2 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HB1 ) (resid 26 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 21 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HN ) (resid 119 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HN ) (resid 24 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HN ) (resid 96 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 120 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 114 and name HB# ) (resid 117 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HB ) (resid 78 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 35 and name HN ) (resid 36 and name HB# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HN ) (resid 18 and name HB ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.140 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 79 and name HB1 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 79 and name HB2 ) (resid 80 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 80 and name HN ) (resid 81 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 75 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HA ) (resid 96 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HN ) (resid 102 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 48 and name HA ) (resid 50 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 84 and name HA ) (resid 89 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HN ) (resid 107 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 117 and name HB# ) (resid 118 and name HN ) 0.000 0.000 4.420 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HB ) (resid 47 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HA ) (resid 85 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HA ) (resid 109 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 84 and name HA ) (resid 87 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HN ) (resid 123 and name HB1 ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 80 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 61 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 70 and name HN ) (resid 72 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 107 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 105 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 122 and name HN ) (resid 122 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HN ) (resid 123 and name HG ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HN ) (resid 116 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HG ) (resid 116 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 103 and name HG11 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HG ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB2 ) (resid 105 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HG ) (resid 105 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 113 and name HN ) (resid 114 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 114 and name HN ) (resid 114 and name HG# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 100 and name HN ) (resid 100 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG2 ) (resid 97 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HB ) (resid 96 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HN ) (resid 107 and name HB ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 89 and name HN ) (resid 89 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HN ) (resid 81 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 68 and name HD2 ) (resid 69 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 68 and name HD1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 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 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 68 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 67 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 66 and name HN ) (resid 66 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HN ) (resid 65 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 65 and name HN ) (resid 65 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HG ) (resid 64 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 58 and name HD1 ) (resid 59 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 52 and name HG2 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 52 and name HG1 ) (resid 53 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HG ) (resid 41 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 99 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 31 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 32 and name HG# ) (resid 33 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HN ) (resid 33 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 33 and name HN ) (resid 33 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 119 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 19 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 19 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 60 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HG ) (resid 117 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HB# ) (resid 103 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG1 ) (resid 100 and name HN ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HB ) (resid 74 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 11 and name HN ) (resid 11 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 11 and name HN ) (resid 11 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 11 and name HG2 ) (resid 12 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 14 and name HN ) (resid 14 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 15 and name HN ) (resid 15 and name HG# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 80 and name HN ) (resid 80 and name HG ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 57 and name HN ) (resid 58 and name HD1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 57 and name HN ) (resid 58 and name HD2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 116 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE1 ) (resid 87 and name HE1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 94 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 91 and name HN ) (resid 94 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 114 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HG2# ) (resid 120 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD2# ) (resid 116 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HN ) (resid 119 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 115 and name HN ) (resid 115 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 115 and name HN ) (resid 115 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 103 and name HG2# ) (resid 104 and name HN ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 106 and name HN ) (resid 118 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG1# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG2# ) (resid 76 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HD1# ) (resid 111 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HN ) (resid 104 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 99 and name HN ) (resid 104 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 98 and name HN ) (resid 98 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 98 and name HN ) (resid 98 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 97 and name HN ) (resid 103 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 94 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 94 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 89 and name HG2# ) (resid 90 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HN ) (resid 88 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG1# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG2# ) (resid 84 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 77 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HD2# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HN ) (resid 73 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 73 and name HN ) (resid 73 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HD1# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG1# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 56 and name HN ) (resid 110 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 46 and name HN ) (resid 77 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 46 and name HN ) (resid 46 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 49 and name HE1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 49 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG1# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG2# ) (resid 44 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG1# ) (resid 43 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG1# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG2# ) (resid 42 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 34 and name HB# ) (resid 41 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2# ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 70 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE21 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 26 and name HG2# ) (resid 27 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 23 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HG2# ) (resid 24 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HN ) (resid 26 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 119 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 120 and name HB# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG1# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG2# ) (resid 19 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 81 and name HN ) (resid 84 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 89 and name HN ) (resid 89 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 90 and name HN ) (resid 91 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 72 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HD1# ) (resid 74 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HG2# ) (resid 78 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HN ) (resid 18 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 18 and name HN ) (resid 64 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 60 and name HN ) (resid 61 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HD2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 46 and name HG2# ) (resid 75 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HN ) (resid 84 and name HB# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HA ) (resid 27 and name HE3 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HA ) (resid 22 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HD1 ) (resid 28 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 27 and name HD1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HZ2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ2 ) (resid 87 and name HE1 ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 89 and name HB ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB1 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB2 ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 96 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 94 and name HB ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HA ) (resid 45 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 49 and name HN ) (resid 49 and name HD1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HB2 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HB1 ) (resid 49 and name HD1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HE# ) (resid 107 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG1# ) (resid 59 and name HD# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG11 ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 118 and name HB ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG12 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 119 and name HG11 ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HB ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 9.650 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 60 and name HE# ) (resid 72 and name HD# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.740 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 70 and name HB ) (resid 72 and name HE# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 70 and name HB ) (resid 72 and name HZ ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB1 ) (resid 72 and name HZ ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 86 and name HN ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HA ) (resid 87 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HA ) (resid 95 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 95 and name HD# ) (resid 107 and name HB ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 122 and name HD2 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 121 and name HB1 ) (resid 122 and name HD2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HB ) (resid 60 and name HD# ) 0.000 0.000 7.310 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB2 ) (resid 72 and name HE# ) 0.000 0.000 7.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG1# ) (resid 95 and name HZ ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HA ) (resid 49 and name HD1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HA ) (resid 87 and name HE3 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HB ) (resid 122 and name HD2 ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 106 and name HA ) 0.000 0.000 7.090 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 46 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HB2 ) (resid 122 and name HE1 ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 55 and name HD# ) (resid 56 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 60 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 56 and name HB ) (resid 95 and name HZ ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HB ) (resid 95 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 20 and name HB# ) (resid 22 and name HE1 ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 20 and name HB# ) (resid 22 and name HD2 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 89 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 94 and name HG2# ) 0.000 0.000 8.150 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HZ ) (resid 89 and name HD1# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 47 and name HB# ) (resid 49 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 95 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD2# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 64 and name HB# ) (resid 72 and name HD# ) 0.000 0.000 7.350 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG2# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG1# ) (resid 87 and name HD1 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HD2 ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 56 and name HG2# ) (resid 95 and name HZ ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG2# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG1# ) (resid 60 and name HD# ) 0.000 0.000 6.790 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD2# ) 0.000 0.000 8.460 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 118 and name HG2# ) 0.000 0.000 8.090 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 55 and name HD# ) (resid 110 and name HB# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 49 and name HZ3 ) (resid 92 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.080 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 11 and name HA ) (resid 11 and name HG# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HN ) (resid 18 and name HG# ) 0.000 0.000 4.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 18 and name HA ) (resid 72 and name HB# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG# ) (resid 19 and name HN ) 0.000 0.000 4.560 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG# ) (resid 61 and name HA ) 0.000 0.000 5.360 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG# ) (resid 64 and name HB# ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG# ) (resid 72 and name HB# ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG1# ) (resid 72 and name HB2 ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 18 and name HG# ) (resid 74 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HN ) (resid 19 and name HG1# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 19 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 6.040 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 19 and name HG1# ) (resid 20 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HG# ) 0.000 0.000 5.980 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 19 and name HD1# ) (resid 30 and name HE2# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 20 and name HA ) (resid 74 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 21 and name HB# ) 0.000 0.000 3.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 21 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB# ) (resid 75 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB2 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB1 ) (resid 75 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB2 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 21 and name HB1 ) (resid 80 and name HD1# ) 0.000 0.000 8.430 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 23 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.300 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 23 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.120 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 24 and name HN ) (resid 24 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 24 and name HN ) (resid 80 and name HD# ) 0.000 0.000 6.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 27 and name HB# ) 0.000 0.000 2.920 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 24 and name HA ) (resid 80 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 24 and name HB ) (resid 80 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG# ) (resid 25 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG# ) (resid 27 and name HD1 ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG# ) (resid 28 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG# ) (resid 28 and name HD2# ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD21 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG1# ) (resid 28 and name HD22 ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG# ) (resid 80 and name HD# ) 0.000 0.000 8.300 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 24 and name HG# ) (resid 83 and name HG# ) 0.000 0.000 8.910 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 2.970 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 25 and name HN ) (resid 25 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 25 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 28 and name HB# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 25 and name HA ) (resid 28 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 25 and name HB# ) (resid 25 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 26 and name HA ) (resid 29 and name HB# ) 0.000 0.000 3.780 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 26 and name HG2# ) (resid 30 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 27 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.970 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.270 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 27 and name HB# ) (resid 80 and name HD# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HB2 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HB1 ) (resid 80 and name HD2# ) 0.000 0.000 8.120 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 27 and name HD1 ) (resid 83 and name HG# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE3 ) (resid 43 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HB# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE3 ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE3 ) (resid 75 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE1 ) (resid 31 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HE1 ) (resid 83 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ3 ) (resid 43 and name HG# ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ3 ) (resid 73 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ3 ) (resid 75 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ3 ) (resid 83 and name HG# ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HZ2 ) (resid 31 and name HD# ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HH2 ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HH2 ) (resid 43 and name HG# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 27 and name HH2 ) (resid 73 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 28 and name HN ) (resid 29 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 28 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 31 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 28 and name HB# ) (resid 29 and name HN ) 0.000 0.000 3.500 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 29 and name HN ) (resid 29 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 29 and name HA ) (resid 29 and name HG# ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 29 and name HB# ) (resid 30 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HN ) (resid 30 and name HG# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 30 and name HA ) (resid 30 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB# ) (resid 31 and name HG ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB# ) (resid 32 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB# ) (resid 73 and name HD# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB2 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 30 and name HB1 ) (resid 73 and name HD2# ) 0.000 0.000 8.150 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 30 and name HG# ) (resid 31 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 31 and name HN ) (resid 31 and name HD# ) 0.000 0.000 6.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 31 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 31 and name HA ) (resid 73 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 31 and name HB# ) (resid 32 and name HN ) 0.000 0.000 3.020 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HD# ) (resid 87 and name HZ2 ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 31 and name HD# ) (resid 87 and name HH2 ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 32 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 32 and name HA ) (resid 35 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 33 and name HN ) (resid 33 and name HG# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 33 and name HA ) (resid 33 and name HG# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 33 and name HG# ) (resid 34 and name HN ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 34 and name HB# ) (resid 41 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 35 and name HA ) (resid 35 and name HB# ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 35 and name HB# ) (resid 36 and name HB# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.970 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 37 and name HN ) (resid 37 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 37 and name HA ) (resid 37 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HA ) (resid 38 and name HG# ) 0.000 0.000 3.030 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG2 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 38 and name HG1 ) (resid 100 and name HG1 ) 0.000 0.000 5.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HN ) (resid 40 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 40 and name HA ) (resid 40 and name HD# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 40 and name HB# ) (resid 70 and name HG# ) 0.000 0.000 6.340 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 40 and name HB2 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HB1 ) (resid 70 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HG ) (resid 70 and name HG# ) 0.000 0.000 5.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 41 and name HN ) 0.000 0.000 5.650 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 42 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 70 and name HG# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD1# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD2# ) (resid 70 and name HG1# ) 0.000 0.000 9.370 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 97 and name HD# ) 0.000 0.000 7.670 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 99 and name HB# ) 0.000 0.000 5.450 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB2 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD1# ) (resid 99 and name HB1 ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 40 and name HD# ) (resid 99 and name HE# ) 0.000 0.000 8.690 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 41 and name HA ) (resid 71 and name HB# ) 0.000 0.000 4.250 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG# ) (resid 42 and name HN ) 0.000 0.000 5.700 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG# ) (resid 43 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG# ) (resid 71 and name HB# ) 0.000 0.000 6.850 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB2 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG1# ) (resid 71 and name HB1 ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 41 and name HG# ) (resid 98 and name HN ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HN ) (resid 70 and name HG# ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 43 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 60 and name HD# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 60 and name HE# ) 0.000 0.000 9.560 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 95 and name HB# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB2 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG2# ) (resid 95 and name HB1 ) 0.000 0.000 8.780 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 95 and name HD# ) 0.000 0.000 9.530 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 97 and name HD# ) 0.000 0.000 8.720 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 119 and name HG1# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG12 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG1# ) (resid 119 and name HG11 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 42 and name HG# ) (resid 119 and name HD1# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 43 and name HN ) (resid 43 and name HG# ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 43 and name HN ) (resid 96 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 43 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG# ) (resid 44 and name HN ) 0.000 0.000 5.380 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG1# ) (resid 73 and name HB2 ) 0.000 0.000 6.080 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG# ) (resid 96 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 43 and name HG# ) (resid 96 and name HB# ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 2.980 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 73 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 44 and name HN ) (resid 74 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 44 and name HB# ) (resid 74 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 44 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB# ) (resid 77 and name HG2# ) 0.000 0.000 4.720 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB# ) (resid 89 and name HG2# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB# ) (resid 89 and name HD1# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 45 and name HB# ) (resid 94 and name HB ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 45 and name HD# ) (resid 75 and name HG# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 75 and name HG# ) 0.000 0.000 8.630 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 45 and name HE# ) (resid 96 and name HB# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 46 and name HN ) (resid 75 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 46 and name HA ) (resid 92 and name HB# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 46 and name HG2# ) (resid 76 and name HB# ) 0.000 0.000 6.290 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 49 and name HN ) (resid 49 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 49 and name HB# ) (resid 49 and name HD1 ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 49 and name HH2 ) (resid 92 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 51 and name HN ) (resid 52 and name HD# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 52 and name HB# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 52 and name HB# ) (resid 55 and name HB# ) 0.000 0.000 5.870 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 52 and name HD# ) (resid 53 and name HN ) 0.000 0.000 4.450 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 54 and name HN ) (resid 54 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 54 and name HA ) (resid 54 and name HG# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 54 and name HA ) (resid 54 and name HD# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 57 and name HB# ) (resid 58 and name HD# ) 0.000 0.000 3.860 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 4.500 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HA ) (resid 62 and name HB# ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 115 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 7.360 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 59 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.210 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 59 and name HE# ) (resid 115 and name HD# ) 0.000 0.000 7.300 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 60 and name HA ) (resid 63 and name HB# ) 0.000 0.000 3.370 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 60 and name HA ) (resid 63 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 63 and name HD# ) 0.000 0.000 7.450 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 60 and name HD# ) (resid 72 and name HB# ) 0.000 0.000 8.350 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 60 and name HE# ) (resid 72 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 62 and name HN ) (resid 63 and name HB# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 62 and name HB# ) (resid 63 and name HN ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 63 and name HA ) (resid 63 and name HD# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.780 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 63 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 9.910 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD# ) (resid 95 and name HB# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB2 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 63 and name HD2# ) (resid 95 and name HB1 ) 0.000 0.000 8.610 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.780 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 65 and name HA ) (resid 65 and name HG# ) 0.000 0.000 3.290 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.190 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HN ) (resid 67 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB# ) (resid 70 and name HB ) 0.000 0.000 2.820 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HB# ) (resid 72 and name HZ ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD2 ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HD# ) (resid 68 and name HD1 ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 67 and name HD# ) (resid 72 and name HD# ) 0.000 0.000 10.220 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HD# ) (resid 72 and name HE# ) 0.000 0.000 8.640 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 67 and name HD# ) (resid 72 and name HZ ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 69 and name HN ) (resid 70 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 69 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HG# ) 0.000 0.000 8.040 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 69 and name HD21 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 69 and name HD22 ) (resid 70 and name HG2# ) 0.000 0.000 9.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 70 and name HG# ) (resid 71 and name HN ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 70 and name HG# ) (resid 72 and name HD# ) 0.000 0.000 9.430 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 70 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 9.000 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 70 and name HG# ) (resid 72 and name HZ ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HB# ) 0.000 0.000 3.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 71 and name HN ) (resid 71 and name HD# ) 0.000 0.000 5.460 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 71 and name HD# ) (resid 72 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 72 and name HN ) (resid 73 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 72 and name HD# ) (resid 73 and name HD# ) 0.000 0.000 10.220 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 73 and name HN ) (resid 73 and name HD# ) 0.000 0.000 5.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 73 and name HA ) (resid 73 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 73 and name HB# ) (resid 74 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 73 and name HD# ) (resid 74 and name HN ) 0.000 0.000 5.750 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 74 and name HA ) (resid 74 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 74 and name HA ) (resid 74 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 74 and name HA ) (resid 74 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 74 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 5.490 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 74 and name HB# ) (resid 75 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG# ) (resid 76 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG# ) (resid 77 and name HA ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG# ) (resid 80 and name HB# ) 0.000 0.000 4.750 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 75 and name HG2# ) (resid 80 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 2.950 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 76 and name HA ) (resid 76 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB# ) (resid 79 and name HN ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB# ) (resid 79 and name HB# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB2 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 76 and name HB1 ) (resid 79 and name HB1 ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 77 and name HG2# ) (resid 92 and name HG# ) 0.000 0.000 5.080 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 78 and name HB# ) (resid 79 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.010 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 80 and name HN ) (resid 80 and name HD# ) 0.000 0.000 7.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 80 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 82 and name HN ) (resid 83 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 82 and name HA ) (resid 82 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HN ) (resid 83 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 83 and name HA ) (resid 86 and name HB# ) 0.000 0.000 3.260 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG# ) (resid 84 and name HN ) 0.000 0.000 5.620 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG# ) (resid 84 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG# ) (resid 84 and name HB# ) 0.000 0.000 9.120 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG# ) (resid 87 and name HD1 ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 83 and name HG# ) (resid 87 and name HE1 ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 84 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 4.150 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 84 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 5.950 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 86 and name HN ) (resid 86 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 86 and name HB# ) (resid 87 and name HD1 ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 87 and name HN ) (resid 87 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 87 and name HA ) (resid 87 and name HB# ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 87 and name HB# ) (resid 89 and name HG1# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 87 and name HZ3 ) (resid 98 and name HD# ) 0.000 0.000 6.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 87 and name HZ3 ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 87 and name HZ2 ) (resid 98 and name HD# ) 0.000 0.000 7.660 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 87 and name HH2 ) (resid 98 and name HD# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 89 and name HN ) (resid 89 and name HG1# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 89 and name HA ) (resid 89 and name HG1# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 89 and name HD1# ) (resid 96 and name HB# ) 0.000 0.000 4.940 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 90 and name HN ) (resid 90 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 90 and name HB# ) (resid 91 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HN ) (resid 92 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 92 and name HN ) (resid 92 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 92 and name HA ) (resid 92 and name HB# ) 0.000 0.000 2.670 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 92 and name HB# ) (resid 93 and name HA ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 92 and name HB# ) (resid 93 and name HB# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 93 and name HB# ) (resid 95 and name HZ ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HG# ) (resid 110 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 93 and name HD# ) (resid 109 and name HA# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 93 and name HD# ) (resid 110 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HN ) (resid 95 and name HB# ) 0.000 0.000 3.200 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB# ) (resid 107 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB# ) (resid 107 and name HB ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB# ) (resid 107 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB2 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 95 and name HB1 ) (resid 107 and name HG1# ) 0.000 0.000 8.470 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 95 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 95 and name HD# ) (resid 115 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 95 and name HE# ) (resid 107 and name HG# ) 0.000 0.000 10.210 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 95 and name HE# ) (resid 115 and name HB# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 95 and name HZ ) (resid 115 and name HD# ) 0.000 0.000 6.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 96 and name HB# ) (resid 97 and name HN ) 0.000 0.000 3.890 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG2# ) 0.000 0.000 5.980 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG# ) (resid 103 and name HG1# ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG2 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 96 and name HG1 ) (resid 103 and name HG12 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HN ) (resid 97 and name HB# ) 0.000 0.000 3.070 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB# ) (resid 104 and name HB# ) 0.000 0.000 4.440 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB# ) (resid 105 and name HB# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 97 and name HB1 ) (resid 105 and name HB2 ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 105 and name HB# ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 97 and name HD# ) (resid 107 and name HG# ) 0.000 0.000 9.000 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 98 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 98 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 98 and name HB# ) (resid 103 and name HG1# ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 98 and name HD# ) (resid 103 and name HA ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HD# ) (resid 103 and name HG1# ) 0.000 0.000 6.400 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG12 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 98 and name HD2# ) (resid 103 and name HG11 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HN ) (resid 104 and name HD# ) 0.000 0.000 6.060 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 99 and name HA ) (resid 99 and name HG# ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB# ) (resid 99 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB# ) (resid 100 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB# ) (resid 104 and name HD# ) 0.000 0.000 3.760 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 99 and name HB1 ) (resid 104 and name HD2# ) 0.000 0.000 5.390 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG# ) (resid 100 and name HG# ) 0.000 0.000 3.390 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 99 and name HG# ) (resid 122 and name HE1 ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 100 and name HA ) (resid 100 and name HG# ) 0.000 0.000 3.130 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 100 and name HB# ) (resid 100 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 102 and name HN ) (resid 102 and name HG# ) 0.000 0.000 5.170 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 103 and name HG1# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 103 and name HN ) (resid 104 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 103 and name HA ) (resid 103 and name HG1# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 103 and name HG1# ) (resid 104 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HB# ) 0.000 0.000 3.250 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 104 and name HN ) (resid 104 and name HD# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 104 and name HA ) (resid 104 and name HD# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 104 and name HB# ) (resid 105 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HD# ) (resid 105 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 104 and name HD# ) (resid 122 and name HE1 ) 0.000 0.000 7.540 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HN ) (resid 105 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 105 and name HN ) (resid 106 and name HG# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 105 and name HB# ) (resid 106 and name HN ) 0.000 0.000 3.200 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 105 and name HB# ) (resid 118 and name HG2# ) 0.000 0.000 4.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 106 and name HN ) (resid 106 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 106 and name HN ) (resid 107 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 108 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 114 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 114 and name HB# ) 0.000 0.000 6.790 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 114 and name HG# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 115 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 115 and name HA ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 118 and name HB ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 107 and name HG# ) (resid 118 and name HG2# ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 108 and name HN ) (resid 108 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 108 and name HG# ) (resid 109 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 109 and name HA# ) (resid 110 and name HN ) 0.000 0.000 3.230 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HN ) (resid 111 and name HB# ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HN ) (resid 111 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HA ) (resid 111 and name HD# ) 0.000 0.000 4.210 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HB# ) (resid 111 and name HD# ) 0.000 0.000 3.470 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HB# ) (resid 111 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HB# ) (resid 112 and name HN ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HB# ) (resid 113 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HB# ) (resid 114 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 111 and name HG# ) (resid 111 and name HD# ) 0.000 0.000 2.340 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 111 and name HG# ) (resid 114 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HB# ) 0.000 0.000 3.040 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 112 and name HN ) (resid 112 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 112 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 112 and name HA ) (resid 115 and name HB# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 112 and name HB# ) (resid 113 and name HN ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 113 and name HA ) (resid 116 and name HB# ) 0.000 0.000 4.240 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HN ) (resid 115 and name HB# ) 0.000 0.000 2.730 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HA ) (resid 115 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 115 and name HB# ) (resid 116 and name HN ) 0.000 0.000 3.060 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HG ) (resid 116 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD# ) (resid 116 and name HA ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD# ) (resid 116 and name HB# ) 0.000 0.000 7.800 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD# ) (resid 116 and name HG# ) 0.000 0.000 6.630 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG2 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD1# ) (resid 116 and name HG1 ) 0.000 0.000 8.300 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD# ) (resid 119 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD# ) (resid 119 and name HG1# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG12 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD1# ) (resid 119 and name HG11 ) 0.000 0.000 8.460 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 115 and name HD# ) (resid 119 and name HD1# ) 0.000 0.000 6.650 SELRPN: 6 atoms have been selected out of 5905 SELRPN: 3 atoms have been selected out of 5905 NOE>assign (resid 116 and name HN ) (resid 116 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 116 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 116 and name HA ) (resid 116 and name HG# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 116 and name HB# ) (resid 116 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 116 and name HB# ) (resid 117 and name HN ) 0.000 0.000 4.050 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 116 and name HG# ) (resid 117 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 118 and name HA ) (resid 121 and name HB# ) 0.000 0.000 3.120 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 118 and name HB ) (resid 121 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 118 and name HG2# ) (resid 121 and name HD# ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 119 and name HN ) (resid 119 and name HG1# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 119 and name HA ) (resid 119 and name HG1# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 119 and name HG2# ) (resid 122 and name HB# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 120 and name HA ) (resid 123 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 120 and name HA ) (resid 123 and name HD# ) 0.000 0.000 6.050 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 121 and name HN ) (resid 121 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 121 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 121 and name HA ) (resid 121 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 121 and name HA ) (resid 121 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 121 and name HB# ) (resid 121 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 121 and name HB# ) (resid 122 and name HD2 ) 0.000 0.000 4.370 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 122 and name HN ) (resid 122 and name HB# ) 0.000 0.000 3.180 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 122 and name HN ) (resid 123 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 122 and name HB# ) (resid 122 and name HE1 ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 122 and name HB# ) (resid 123 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 123 and name HN ) (resid 123 and name HD# ) 0.000 0.000 7.540 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 6 atoms have been selected out of 5905 NOE>assign (resid 123 and name HA ) (resid 123 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 2 atoms have been selected out of 5905 NOE>assign (resid 50 and name SG ) (resid 53 and name SG ) 2.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 50 and name SG ) (resid 53 and name CB ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 NOE>assign (resid 50 and name CB ) (resid 53 and name SG ) 3.000 0.000 0.100 SELRPN: 1 atoms have been selected out of 5905 SELRPN: 1 atoms have been selected out of 5905 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/at3g51030/9valid/c84a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 83 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -121 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 150 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97.9 18.3 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -100 19.9 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130.4 16.2 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -96 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 126 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -99.65 31.25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 134.6 28.1 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -127 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 154 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -61.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -37.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43.4 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -66.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65.3 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -32.8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 38 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -86 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 122 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -115 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -98 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 163 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -110 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 130 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -28 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -119 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 145 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39 8 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -74 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -28 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -102 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -8 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -30 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -81 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -23 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -108 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 124 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -110 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -106 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -121 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 149 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -126 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -91 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 116 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -25 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -27 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -70 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -47 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -26 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -89 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -107 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 137 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -112 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 134 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 141 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 144 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -128 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -119 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 152 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 98 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -144 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 99 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 99 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 100 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 131 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 100 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 81 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 0 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 101 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 147 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 102 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -97 32 2 DIHEDRAL>assign SELRPN> (segi " " and resi 103 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 103 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 104 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 104 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -146 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 146 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 105 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -138 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 106 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -130 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 107 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -101 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 108 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 108 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 109 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 109 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -88 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 132 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 110 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -103 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 143 31 2 DIHEDRAL>assign SELRPN> (segi " " and resi 111 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 112 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 113 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 114 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 115 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 116 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 117 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 118 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -45 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 119 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -59 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 120 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -34 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 121 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -87 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 122 and name n ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name ca ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 122 and name c ) SELRPN: 1 atoms have been selected out of 5905 SELRPN> (segi " " and resi 123 and name n ) SELRPN: 1 atoms have been selected out of 5905 force-constant= 1 -22 26 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 SELRPN: 3945 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 SELRPN: 1960 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1960 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 11835 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 570478 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11402.319 grad(E)=14.548 E(BOND)=172.400 E(ANGL)=80.932 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1153.724 E(ELEC)=-13810.293 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-11492.373 grad(E)=13.476 E(BOND)=176.346 E(ANGL)=86.641 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1145.172 E(ELEC)=-13901.449 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-11654.919 grad(E)=12.838 E(BOND)=275.453 E(ANGL)=228.614 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1112.113 E(ELEC)=-14272.016 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-11840.377 grad(E)=11.865 E(BOND)=413.420 E(ANGL)=143.683 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1087.935 E(ELEC)=-14486.332 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-11922.203 grad(E)=12.141 E(BOND)=675.395 E(ANGL)=90.837 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1061.059 E(ELEC)=-14750.412 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-12178.893 grad(E)=11.804 E(BOND)=719.607 E(ANGL)=94.133 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1058.426 E(ELEC)=-15051.977 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-12342.233 grad(E)=13.295 E(BOND)=1048.177 E(ANGL)=118.332 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1070.673 E(ELEC)=-15580.333 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-12737.762 grad(E)=15.812 E(BOND)=908.983 E(ANGL)=193.765 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1114.495 E(ELEC)=-15955.923 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-12739.749 grad(E)=15.292 E(BOND)=908.304 E(ANGL)=173.186 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1109.586 E(ELEC)=-15931.743 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-13207.956 grad(E)=13.337 E(BOND)=836.387 E(ANGL)=148.296 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1144.757 E(ELEC)=-16338.314 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13210.523 grad(E)=13.644 E(BOND)=842.707 E(ANGL)=165.784 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1150.183 E(ELEC)=-16370.115 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-13371.710 grad(E)=12.935 E(BOND)=550.735 E(ANGL)=151.189 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1139.453 E(ELEC)=-16214.005 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-13393.823 grad(E)=11.804 E(BOND)=604.564 E(ANGL)=113.991 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1141.399 E(ELEC)=-16254.694 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-13468.322 grad(E)=11.417 E(BOND)=515.586 E(ANGL)=95.574 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1139.315 E(ELEC)=-16219.716 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-13490.265 grad(E)=11.800 E(BOND)=456.528 E(ANGL)=102.201 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1138.000 E(ELEC)=-16187.912 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13564.069 grad(E)=12.131 E(BOND)=380.714 E(ANGL)=195.063 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1121.834 E(ELEC)=-16262.598 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13568.582 grad(E)=11.729 E(BOND)=391.506 E(ANGL)=162.617 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1124.555 E(ELEC)=-16248.179 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13680.981 grad(E)=11.606 E(BOND)=351.323 E(ANGL)=159.996 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1116.745 E(ELEC)=-16309.963 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-13796.664 grad(E)=12.653 E(BOND)=381.463 E(ANGL)=169.924 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1112.054 E(ELEC)=-16461.023 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-14001.442 grad(E)=13.413 E(BOND)=557.438 E(ANGL)=149.286 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1091.933 E(ELEC)=-16801.018 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-14003.391 grad(E)=13.115 E(BOND)=533.816 E(ANGL)=140.511 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1092.274 E(ELEC)=-16770.910 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 570835 intra-atom interactions --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-14157.387 grad(E)=11.880 E(BOND)=788.433 E(ANGL)=109.786 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1060.848 E(ELEC)=-17117.372 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-14169.046 grad(E)=11.473 E(BOND)=712.454 E(ANGL)=96.569 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1065.900 E(ELEC)=-17044.888 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-14219.273 grad(E)=11.288 E(BOND)=657.102 E(ANGL)=99.801 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1062.694 E(ELEC)=-17039.789 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-14243.309 grad(E)=11.608 E(BOND)=614.177 E(ANGL)=115.813 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1058.985 E(ELEC)=-17033.202 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-14315.364 grad(E)=11.868 E(BOND)=484.737 E(ANGL)=123.337 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1065.852 E(ELEC)=-16990.208 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14315.474 grad(E)=11.806 E(BOND)=488.629 E(ANGL)=121.267 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1065.515 E(ELEC)=-16991.803 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-14421.503 grad(E)=11.496 E(BOND)=448.521 E(ANGL)=125.451 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1089.662 E(ELEC)=-17086.055 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-14446.567 grad(E)=11.857 E(BOND)=456.089 E(ANGL)=145.977 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1117.289 E(ELEC)=-17166.840 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-14473.229 grad(E)=13.749 E(BOND)=476.090 E(ANGL)=178.613 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1141.117 E(ELEC)=-17269.966 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 31 ------ stepsize= -0.0004 ----------------------- | Etotal =-14516.717 grad(E)=11.717 E(BOND)=456.978 E(ANGL)=118.578 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1128.743 E(ELEC)=-17221.934 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-14614.029 grad(E)=11.243 E(BOND)=519.644 E(ANGL)=104.542 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1146.380 E(ELEC)=-17385.513 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 33 ------ stepsize= 0.0004 ----------------------- | Etotal =-14636.625 grad(E)=11.602 E(BOND)=609.746 E(ANGL)=114.263 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1164.957 E(ELEC)=-17526.510 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-14714.945 grad(E)=11.660 E(BOND)=718.828 E(ANGL)=112.850 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1199.561 E(ELEC)=-17747.102 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14715.002 grad(E)=11.685 E(BOND)=723.151 E(ANGL)=113.569 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1200.771 E(ELEC)=-17753.411 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571503 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-14814.706 grad(E)=11.720 E(BOND)=630.553 E(ANGL)=110.236 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1240.855 E(ELEC)=-17797.268 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-14815.890 grad(E)=11.903 E(BOND)=623.594 E(ANGL)=115.808 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1246.575 E(ELEC)=-17802.786 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14918.288 grad(E)=11.454 E(BOND)=445.483 E(ANGL)=115.097 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1249.523 E(ELEC)=-17729.309 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14918.763 grad(E)=11.504 E(BOND)=436.739 E(ANGL)=117.664 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1249.878 E(ELEC)=-17723.962 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14958.946 grad(E)=11.651 E(BOND)=419.229 E(ANGL)=150.337 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1226.690 E(ELEC)=-17756.119 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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 | ------------------------------------------------------------------------------- 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 5905 X-PLOR> vector do (refx=x) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 571593 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 =-14958.946 grad(E)=11.651 E(BOND)=419.229 E(ANGL)=150.337 | | E(DIHE)=951.921 E(IMPR)=0.164 E(VDW )=1226.690 E(ELEC)=-17756.119 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=46.509 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14926.241 grad(E)=11.534 E(BOND)=411.677 E(ANGL)=148.861 | | E(DIHE)=951.860 E(IMPR)=44.390 E(VDW )=1224.876 E(ELEC)=-17756.601 | | E(HARM)=0.000 E(CDIH)=2.291 E(NCS )=0.000 E(NOE )=46.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14959.712 grad(E)=11.634 E(BOND)=418.726 E(ANGL)=150.238 | | E(DIHE)=951.917 E(IMPR)=0.164 E(VDW )=1226.570 E(ELEC)=-17756.151 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=46.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14920.899 grad(E)=11.653 E(BOND)=415.178 E(ANGL)=149.546 | | E(DIHE)=951.889 E(IMPR)=44.383 E(VDW )=1225.722 E(ELEC)=-17756.376 | | E(HARM)=0.000 E(CDIH)=2.307 E(NCS )=0.000 E(NOE )=46.452 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14959.879 grad(E)=11.630 E(BOND)=418.616 E(ANGL)=150.217 | | E(DIHE)=951.916 E(IMPR)=0.164 E(VDW )=1226.544 E(ELEC)=-17756.158 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14918.290 grad(E)=11.710 E(BOND)=416.892 E(ANGL)=149.881 | | E(DIHE)=951.902 E(IMPR)=44.379 E(VDW )=1226.133 E(ELEC)=-17756.267 | | E(HARM)=0.000 E(CDIH)=2.314 E(NCS )=0.000 E(NOE )=46.476 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14959.918 grad(E)=11.629 E(BOND)=418.590 E(ANGL)=150.212 | | E(DIHE)=951.916 E(IMPR)=0.164 E(VDW )=1226.538 E(ELEC)=-17756.160 | | E(HARM)=0.000 E(CDIH)=2.322 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14917.000 grad(E)=11.739 E(BOND)=417.740 E(ANGL)=150.046 | | E(DIHE)=951.909 E(IMPR)=44.377 E(VDW )=1226.336 E(ELEC)=-17756.213 | | E(HARM)=0.000 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=46.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14959.928 grad(E)=11.629 E(BOND)=418.584 E(ANGL)=150.211 | | E(DIHE)=951.916 E(IMPR)=0.164 E(VDW )=1226.537 E(ELEC)=-17756.160 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.571 grad(E)=11.615 E(BOND)=418.161 E(ANGL)=150.128 | | E(DIHE)=951.912 E(IMPR)=0.164 E(VDW )=1226.436 E(ELEC)=-17756.187 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=46.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.679 grad(E)=11.746 E(BOND)=417.950 E(ANGL)=150.087 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.386 E(ELEC)=-17756.200 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.571 grad(E)=11.615 E(BOND)=418.161 E(ANGL)=150.128 | | E(DIHE)=951.912 E(IMPR)=0.164 E(VDW )=1226.436 E(ELEC)=-17756.187 | | E(HARM)=0.000 E(CDIH)=2.320 E(NCS )=0.000 E(NOE )=46.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.732 grad(E)=11.611 E(BOND)=418.056 E(ANGL)=150.108 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.411 E(ELEC)=-17756.193 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.599 grad(E)=11.748 E(BOND)=418.003 E(ANGL)=150.098 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.398 E(ELEC)=-17756.197 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.732 grad(E)=11.611 E(BOND)=418.056 E(ANGL)=150.108 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.411 E(ELEC)=-17756.193 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.559 grad(E)=11.748 E(BOND)=418.029 E(ANGL)=150.103 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.405 E(ELEC)=-17756.195 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.732 grad(E)=11.611 E(BOND)=418.056 E(ANGL)=150.108 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.411 E(ELEC)=-17756.193 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.752 grad(E)=11.611 E(BOND)=418.043 E(ANGL)=150.105 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.408 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.549 grad(E)=11.749 E(BOND)=418.036 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.406 E(ELEC)=-17756.195 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.752 grad(E)=11.611 E(BOND)=418.043 E(ANGL)=150.105 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.408 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.757 grad(E)=11.611 E(BOND)=418.039 E(ANGL)=150.105 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.757 grad(E)=11.611 E(BOND)=418.039 E(ANGL)=150.105 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.758 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-14928.011 grad(E)=11.494 E(BOND)=410.526 E(ANGL)=148.634 | | E(DIHE)=951.851 E(IMPR)=44.393 E(VDW )=1224.591 E(ELEC)=-17756.679 | | E(HARM)=0.000 E(CDIH)=2.286 E(NCS )=0.000 E(NOE )=46.386 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-14917.306 grad(E)=11.732 E(BOND)=417.539 E(ANGL)=150.007 | | E(DIHE)=951.907 E(IMPR)=44.378 E(VDW )=1226.287 E(ELEC)=-17756.226 | | E(HARM)=0.000 E(CDIH)=2.317 E(NCS )=0.000 E(NOE )=46.485 | | 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= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.550 grad(E)=11.749 E(BOND)=418.036 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.406 E(ELEC)=-17756.195 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.548 grad(E)=11.749 E(BOND)=418.037 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.406 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.037 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.406 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-14916.547 grad(E)=11.749 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=44.377 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24518 32.36591 21.94707 velocity [A/ps] : 0.00538 -0.00898 0.00644 ang. mom. [amu A/ps] : 96026.71832 -50833.63228 15378.42250 kin. ener. [Kcal/mol] : 0.05327 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24518 32.36591 21.94707 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)=-13237.887 E(kin)=1722.872 temperature=97.882 | | Etotal =-14960.759 grad(E)=11.611 E(BOND)=418.038 E(ANGL)=150.104 | | E(DIHE)=951.911 E(IMPR)=0.164 E(VDW )=1226.407 E(ELEC)=-17756.194 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=46.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13019.625 E(kin)=1788.827 temperature=101.629 | | Etotal =-14808.452 grad(E)=14.811 E(BOND)=850.350 E(ANGL)=537.218 | | E(DIHE)=907.327 E(IMPR)=65.110 E(VDW )=828.446 E(ELEC)=-18785.051 | | E(HARM)=757.073 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=28.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12936.398 E(kin)=1737.868 temperature=98.734 | | Etotal =-14674.266 grad(E)=14.338 E(BOND)=726.745 E(ANGL)=444.081 | | E(DIHE)=920.340 E(IMPR)=53.160 E(VDW )=843.814 E(ELEC)=-18345.297 | | E(HARM)=655.667 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=22.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.433 E(kin)=135.207 temperature=7.682 | | Etotal =134.642 grad(E)=1.334 E(BOND)=116.100 E(ANGL)=89.204 | | E(DIHE)=13.160 E(IMPR)=14.634 E(VDW )=120.072 E(ELEC)=259.702 | | E(HARM)=290.313 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=10.684 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572427 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572146 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-13421.434 E(kin)=1793.079 temperature=101.871 | | Etotal =-15214.512 grad(E)=14.189 E(BOND)=844.159 E(ANGL)=546.754 | | E(DIHE)=879.316 E(IMPR)=84.699 E(VDW )=848.159 E(ELEC)=-19203.888 | | E(HARM)=760.863 E(CDIH)=3.318 E(NCS )=0.000 E(NOE )=22.106 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13231.032 E(kin)=1827.116 temperature=103.804 | | Etotal =-15058.148 grad(E)=13.822 E(BOND)=737.055 E(ANGL)=526.144 | | E(DIHE)=891.556 E(IMPR)=81.378 E(VDW )=823.053 E(ELEC)=-18953.631 | | E(HARM)=804.709 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=27.522 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.588 E(kin)=69.817 temperature=3.967 | | Etotal =118.557 grad(E)=0.930 E(BOND)=115.553 E(ANGL)=38.321 | | E(DIHE)=8.405 E(IMPR)=5.258 E(VDW )=21.747 E(ELEC)=124.189 | | E(HARM)=30.400 E(CDIH)=1.358 E(NCS )=0.000 E(NOE )=2.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13083.715 E(kin)=1782.492 temperature=101.269 | | Etotal =-14866.207 grad(E)=14.080 E(BOND)=731.900 E(ANGL)=485.113 | | E(DIHE)=905.948 E(IMPR)=67.269 E(VDW )=833.434 E(ELEC)=-18649.464 | | E(HARM)=730.188 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=25.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=181.214 E(kin)=116.486 temperature=6.618 | | Etotal =230.072 grad(E)=1.179 E(BOND)=115.942 E(ANGL)=79.978 | | E(DIHE)=18.140 E(IMPR)=17.888 E(VDW )=86.907 E(ELEC)=365.994 | | E(HARM)=219.446 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=8.151 | | 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 571844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-13501.262 E(kin)=1797.252 temperature=102.108 | | Etotal =-15298.514 grad(E)=12.886 E(BOND)=618.439 E(ANGL)=456.806 | | E(DIHE)=889.341 E(IMPR)=63.183 E(VDW )=804.622 E(ELEC)=-18878.979 | | E(HARM)=727.423 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=18.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13493.204 E(kin)=1772.670 temperature=100.711 | | Etotal =-15265.873 grad(E)=13.305 E(BOND)=700.544 E(ANGL)=483.106 | | E(DIHE)=881.584 E(IMPR)=73.692 E(VDW )=827.262 E(ELEC)=-18971.452 | | E(HARM)=712.399 E(CDIH)=4.206 E(NCS )=0.000 E(NOE )=22.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.914 E(kin)=58.387 temperature=3.317 | | Etotal =54.889 grad(E)=0.782 E(BOND)=104.579 E(ANGL)=34.158 | | E(DIHE)=4.921 E(IMPR)=7.631 E(VDW )=19.103 E(ELEC)=90.244 | | E(HARM)=23.861 E(CDIH)=1.333 E(NCS )=0.000 E(NOE )=5.281 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13220.211 E(kin)=1779.218 temperature=101.083 | | Etotal =-14999.429 grad(E)=13.822 E(BOND)=721.448 E(ANGL)=484.444 | | E(DIHE)=897.827 E(IMPR)=69.410 E(VDW )=831.376 E(ELEC)=-18756.793 | | E(HARM)=724.259 E(CDIH)=4.323 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=243.642 E(kin)=101.014 temperature=5.739 | | Etotal =267.936 grad(E)=1.124 E(BOND)=113.251 E(ANGL)=68.222 | | E(DIHE)=18.956 E(IMPR)=15.553 E(VDW )=71.870 E(ELEC)=339.198 | | E(HARM)=179.901 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=7.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13521.978 E(kin)=1732.715 temperature=98.441 | | Etotal =-15254.693 grad(E)=13.269 E(BOND)=608.928 E(ANGL)=462.913 | | E(DIHE)=910.197 E(IMPR)=52.638 E(VDW )=808.270 E(ELEC)=-18823.180 | | E(HARM)=698.854 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=23.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13513.849 E(kin)=1762.837 temperature=100.152 | | Etotal =-15276.686 grad(E)=13.275 E(BOND)=676.693 E(ANGL)=443.991 | | E(DIHE)=900.912 E(IMPR)=59.477 E(VDW )=806.608 E(ELEC)=-18905.092 | | E(HARM)=713.853 E(CDIH)=4.099 E(NCS )=0.000 E(NOE )=22.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.110 E(kin)=41.552 temperature=2.361 | | Etotal =40.107 grad(E)=0.609 E(BOND)=107.836 E(ANGL)=21.735 | | E(DIHE)=5.929 E(IMPR)=2.387 E(VDW )=21.787 E(ELEC)=91.556 | | E(HARM)=6.851 E(CDIH)=1.265 E(NCS )=0.000 E(NOE )=2.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13293.621 E(kin)=1775.123 temperature=100.850 | | Etotal =-15068.743 grad(E)=13.685 E(BOND)=710.259 E(ANGL)=474.331 | | E(DIHE)=898.598 E(IMPR)=66.927 E(VDW )=825.184 E(ELEC)=-18793.868 | | E(HARM)=721.657 E(CDIH)=4.267 E(NCS )=0.000 E(NOE )=23.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=246.383 E(kin)=90.193 temperature=5.124 | | Etotal =262.026 grad(E)=1.047 E(BOND)=113.587 E(ANGL)=62.574 | | E(DIHE)=16.736 E(IMPR)=14.190 E(VDW )=64.091 E(ELEC)=304.155 | | E(HARM)=155.901 E(CDIH)=1.535 E(NCS )=0.000 E(NOE )=6.586 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24131 32.36607 21.95090 velocity [A/ps] : 0.01719 0.02190 0.01965 ang. mom. [amu A/ps] : 77867.99305-111535.06723 43167.42131 kin. ener. [Kcal/mol] : 0.40977 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24131 32.36607 21.95090 velocity [A/ps] : 0.00956 0.01781 -0.01687 ang. mom. [amu A/ps] : 120892.23379 -26305.00027 -91071.88248 kin. ener. [Kcal/mol] : 0.24459 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24131 32.36607 21.95090 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)=-12401.038 E(kin)=3552.510 temperature=201.829 | | Etotal =-15953.547 grad(E)=13.097 E(BOND)=608.928 E(ANGL)=462.913 | | E(DIHE)=910.197 E(IMPR)=52.638 E(VDW )=808.270 E(ELEC)=-18823.180 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=23.749 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10233.171 E(kin)=3292.954 temperature=187.083 | | Etotal =-13526.125 grad(E)=23.260 E(BOND)=1501.647 E(ANGL)=967.820 | | E(DIHE)=882.088 E(IMPR)=81.963 E(VDW )=709.176 E(ELEC)=-18889.975 | | E(HARM)=1189.538 E(CDIH)=6.125 E(NCS )=0.000 E(NOE )=25.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11044.598 E(kin)=3168.115 temperature=179.991 | | Etotal =-14212.714 grad(E)=20.625 E(BOND)=1186.147 E(ANGL)=816.820 | | E(DIHE)=894.823 E(IMPR)=73.369 E(VDW )=784.719 E(ELEC)=-18957.420 | | E(HARM)=955.935 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=27.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=705.247 E(kin)=240.520 temperature=13.665 | | Etotal =578.878 grad(E)=2.070 E(BOND)=154.070 E(ANGL)=121.496 | | E(DIHE)=6.911 E(IMPR)=7.448 E(VDW )=49.229 E(ELEC)=119.914 | | E(HARM)=435.583 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=3.520 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10328.818 E(kin)=3476.840 temperature=197.530 | | Etotal =-13805.659 grad(E)=23.021 E(BOND)=1383.099 E(ANGL)=1051.428 | | E(DIHE)=867.501 E(IMPR)=95.285 E(VDW )=872.398 E(ELEC)=-19222.445 | | E(HARM)=1112.943 E(CDIH)=7.107 E(NCS )=0.000 E(NOE )=27.026 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10279.403 E(kin)=3542.088 temperature=201.237 | | Etotal =-13821.492 grad(E)=21.883 E(BOND)=1291.188 E(ANGL)=939.841 | | E(DIHE)=873.479 E(IMPR)=91.808 E(VDW )=766.887 E(ELEC)=-18956.421 | | E(HARM)=1134.659 E(CDIH)=6.842 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 50 steps ----------------------- | E(kin)+E(total)=36.948 E(kin)=143.116 temperature=8.131 | | Etotal =139.795 grad(E)=1.253 E(BOND)=146.607 E(ANGL)=86.491 | | E(DIHE)=6.236 E(IMPR)=4.249 E(VDW )=43.373 E(ELEC)=134.275 | | E(HARM)=25.095 E(CDIH)=1.689 E(NCS )=0.000 E(NOE )=3.700 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10662.001 E(kin)=3355.102 temperature=190.614 | | Etotal =-14017.103 grad(E)=21.254 E(BOND)=1238.667 E(ANGL)=878.330 | | E(DIHE)=884.151 E(IMPR)=82.589 E(VDW )=775.803 E(ELEC)=-18956.920 | | E(HARM)=1045.297 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=28.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=629.086 E(kin)=272.268 temperature=15.468 | | Etotal =464.311 grad(E)=1.823 E(BOND)=159.292 E(ANGL)=122.084 | | E(DIHE)=12.539 E(IMPR)=11.035 E(VDW )=47.243 E(ELEC)=127.298 | | E(HARM)=321.196 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572389 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10289.083 E(kin)=3645.971 temperature=207.139 | | Etotal =-13935.054 grad(E)=20.927 E(BOND)=1142.682 E(ANGL)=862.442 | | E(DIHE)=890.997 E(IMPR)=84.849 E(VDW )=738.348 E(ELEC)=-18774.348 | | E(HARM)=1084.614 E(CDIH)=6.459 E(NCS )=0.000 E(NOE )=28.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10340.372 E(kin)=3516.804 temperature=199.801 | | Etotal =-13857.176 grad(E)=21.717 E(BOND)=1265.693 E(ANGL)=927.011 | | E(DIHE)=881.254 E(IMPR)=89.126 E(VDW )=808.159 E(ELEC)=-18914.386 | | E(HARM)=1049.779 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=30.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.175 E(kin)=125.341 temperature=7.121 | | Etotal =124.376 grad(E)=1.144 E(BOND)=135.858 E(ANGL)=66.193 | | E(DIHE)=5.825 E(IMPR)=3.263 E(VDW )=59.383 E(ELEC)=118.116 | | E(HARM)=33.230 E(CDIH)=0.760 E(NCS )=0.000 E(NOE )=1.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10554.791 E(kin)=3409.002 temperature=193.676 | | Etotal =-13963.794 grad(E)=21.408 E(BOND)=1247.676 E(ANGL)=894.557 | | E(DIHE)=883.185 E(IMPR)=84.768 E(VDW )=786.588 E(ELEC)=-18942.742 | | E(HARM)=1046.791 E(CDIH)=6.141 E(NCS )=0.000 E(NOE )=29.242 | | E(COUP)=0.000 E(CARB)=0.000 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)=535.804 E(kin)=245.901 temperature=13.970 | | Etotal =393.146 grad(E)=1.643 E(BOND)=152.416 E(ANGL)=109.195 | | E(DIHE)=10.862 E(IMPR)=9.707 E(VDW )=53.815 E(ELEC)=125.920 | | E(HARM)=262.965 E(CDIH)=1.488 E(NCS )=0.000 E(NOE )=3.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10358.926 E(kin)=3453.511 temperature=196.205 | | Etotal =-13812.437 grad(E)=21.990 E(BOND)=1250.484 E(ANGL)=840.883 | | E(DIHE)=922.932 E(IMPR)=63.658 E(VDW )=852.128 E(ELEC)=-18751.284 | | E(HARM)=966.928 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=34.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10307.302 E(kin)=3529.442 temperature=200.519 | | Etotal =-13836.744 grad(E)=21.834 E(BOND)=1249.973 E(ANGL)=882.806 | | E(DIHE)=904.725 E(IMPR)=79.868 E(VDW )=758.298 E(ELEC)=-18821.839 | | E(HARM)=1074.226 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=29.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.257 E(kin)=87.382 temperature=4.964 | | Etotal =87.688 grad(E)=0.681 E(BOND)=126.347 E(ANGL)=45.087 | | E(DIHE)=9.177 E(IMPR)=7.057 E(VDW )=31.061 E(ELEC)=97.030 | | E(HARM)=62.139 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=3.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10492.919 E(kin)=3439.112 temperature=195.387 | | Etotal =-13932.031 grad(E)=21.515 E(BOND)=1248.250 E(ANGL)=891.619 | | E(DIHE)=888.570 E(IMPR)=83.543 E(VDW )=779.516 E(ELEC)=-18912.517 | | E(HARM)=1053.650 E(CDIH)=5.916 E(NCS )=0.000 E(NOE )=29.421 | | 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 200 steps ----------------------- | E(kin)+E(total)=476.415 E(kin)=223.560 temperature=12.701 | | Etotal =347.666 grad(E)=1.475 E(BOND)=146.339 E(ANGL)=97.348 | | E(DIHE)=14.019 E(IMPR)=9.361 E(VDW )=50.629 E(ELEC)=130.332 | | E(HARM)=230.151 E(CDIH)=1.612 E(NCS )=0.000 E(NOE )=3.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24221 32.36644 21.95088 velocity [A/ps] : -0.00919 -0.02326 -0.00657 ang. mom. [amu A/ps] : 71545.84505 -21310.17436 24517.64087 kin. ener. [Kcal/mol] : 0.23597 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24221 32.36644 21.95088 velocity [A/ps] : -0.00727 0.03265 -0.00404 ang. mom. [amu A/ps] : -37981.92430-154648.64623 -31891.09718 kin. ener. [Kcal/mol] : 0.40062 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24221 32.36644 21.95088 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)=-9488.588 E(kin)=5290.777 temperature=300.586 | | Etotal =-14779.365 grad(E)=21.571 E(BOND)=1250.484 E(ANGL)=840.883 | | E(DIHE)=922.932 E(IMPR)=63.658 E(VDW )=852.128 E(ELEC)=-18751.284 | | E(HARM)=0.000 E(CDIH)=7.622 E(NCS )=0.000 E(NOE )=34.212 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-6829.151 E(kin)=5139.373 temperature=291.984 | | Etotal =-11968.524 grad(E)=28.935 E(BOND)=2048.095 E(ANGL)=1406.812 | | E(DIHE)=886.177 E(IMPR)=104.967 E(VDW )=682.790 E(ELEC)=-18709.187 | | E(HARM)=1564.516 E(CDIH)=9.076 E(NCS )=0.000 E(NOE )=38.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7882.136 E(kin)=4847.012 temperature=275.374 | | Etotal =-12729.148 grad(E)=27.120 E(BOND)=1772.436 E(ANGL)=1233.727 | | E(DIHE)=901.799 E(IMPR)=87.383 E(VDW )=774.518 E(ELEC)=-18779.039 | | E(HARM)=1240.564 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=31.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=888.857 E(kin)=257.005 temperature=14.601 | | Etotal =754.881 grad(E)=1.688 E(BOND)=155.226 E(ANGL)=145.519 | | E(DIHE)=10.437 E(IMPR)=10.051 E(VDW )=97.185 E(ELEC)=116.283 | | E(HARM)=551.413 E(CDIH)=2.027 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 | ------------------------------------------------------------------------------- NBONDS: found 573389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-6912.252 E(kin)=5199.155 temperature=295.381 | | Etotal =-12111.407 grad(E)=29.433 E(BOND)=2008.406 E(ANGL)=1451.569 | | E(DIHE)=874.605 E(IMPR)=112.707 E(VDW )=882.690 E(ELEC)=-18964.281 | | E(HARM)=1480.782 E(CDIH)=8.289 E(NCS )=0.000 E(NOE )=33.825 | | 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)=-6864.389 E(kin)=5296.384 temperature=300.904 | | Etotal =-12160.773 grad(E)=28.566 E(BOND)=1929.907 E(ANGL)=1375.052 | | E(DIHE)=883.862 E(IMPR)=111.134 E(VDW )=798.902 E(ELEC)=-18810.591 | | E(HARM)=1501.895 E(CDIH)=9.483 E(NCS )=0.000 E(NOE )=39.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.253 E(kin)=113.533 temperature=6.450 | | Etotal =118.568 grad(E)=0.962 E(BOND)=118.255 E(ANGL)=71.830 | | E(DIHE)=4.826 E(IMPR)=3.117 E(VDW )=52.537 E(ELEC)=101.691 | | E(HARM)=13.061 E(CDIH)=2.485 E(NCS )=0.000 E(NOE )=5.005 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7373.263 E(kin)=5071.698 temperature=288.139 | | Etotal =-12444.961 grad(E)=27.843 E(BOND)=1851.171 E(ANGL)=1304.390 | | E(DIHE)=892.830 E(IMPR)=99.258 E(VDW )=786.710 E(ELEC)=-18794.815 | | E(HARM)=1371.230 E(CDIH)=8.621 E(NCS )=0.000 E(NOE )=35.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=809.245 E(kin)=299.924 temperature=17.040 | | Etotal =610.503 grad(E)=1.553 E(BOND)=158.868 E(ANGL)=134.762 | | E(DIHE)=12.106 E(IMPR)=14.014 E(VDW )=79.064 E(ELEC)=110.364 | | E(HARM)=411.323 E(CDIH)=2.426 E(NCS )=0.000 E(NOE )=6.035 | | 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 573569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-6849.468 E(kin)=5245.188 temperature=297.996 | | Etotal =-12094.657 grad(E)=28.657 E(BOND)=1838.175 E(ANGL)=1335.812 | | E(DIHE)=892.444 E(IMPR)=91.173 E(VDW )=731.064 E(ELEC)=-18490.541 | | E(HARM)=1444.480 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=48.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6880.690 E(kin)=5270.696 temperature=299.445 | | Etotal =-12151.387 grad(E)=28.483 E(BOND)=1906.712 E(ANGL)=1340.423 | | E(DIHE)=883.873 E(IMPR)=98.819 E(VDW )=832.194 E(ELEC)=-18694.411 | | E(HARM)=1432.548 E(CDIH)=10.462 E(NCS )=0.000 E(NOE )=37.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.108 E(kin)=90.474 temperature=5.140 | | Etotal =91.531 grad(E)=0.742 E(BOND)=108.248 E(ANGL)=61.436 | | E(DIHE)=5.911 E(IMPR)=4.955 E(VDW )=61.312 E(ELEC)=110.624 | | E(HARM)=15.247 E(CDIH)=2.929 E(NCS )=0.000 E(NOE )=6.256 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7209.072 E(kin)=5138.031 temperature=291.908 | | Etotal =-12347.103 grad(E)=28.057 E(BOND)=1869.685 E(ANGL)=1316.401 | | E(DIHE)=889.845 E(IMPR)=99.112 E(VDW )=801.871 E(ELEC)=-18761.347 | | E(HARM)=1391.669 E(CDIH)=9.234 E(NCS )=0.000 E(NOE )=36.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=700.446 E(kin)=267.391 temperature=15.191 | | Etotal =520.020 grad(E)=1.372 E(BOND)=146.347 E(ANGL)=116.850 | | E(DIHE)=11.277 E(IMPR)=11.796 E(VDW )=76.682 E(ELEC)=120.165 | | E(HARM)=337.201 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=6.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6951.660 E(kin)=5365.150 temperature=304.811 | | Etotal =-12316.810 grad(E)=27.639 E(BOND)=1772.214 E(ANGL)=1287.943 | | E(DIHE)=916.229 E(IMPR)=89.106 E(VDW )=870.415 E(ELEC)=-18628.979 | | E(HARM)=1335.880 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=33.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6879.772 E(kin)=5299.900 temperature=301.104 | | Etotal =-12179.672 grad(E)=28.483 E(BOND)=1893.080 E(ANGL)=1330.043 | | E(DIHE)=902.783 E(IMPR)=90.424 E(VDW )=785.928 E(ELEC)=-18658.024 | | E(HARM)=1430.219 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=36.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.258 E(kin)=71.219 temperature=4.046 | | Etotal =84.346 grad(E)=0.615 E(BOND)=106.349 E(ANGL)=47.790 | | E(DIHE)=6.174 E(IMPR)=3.970 E(VDW )=49.082 E(ELEC)=112.132 | | E(HARM)=51.869 E(CDIH)=2.333 E(NCS )=0.000 E(NOE )=3.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7126.747 E(kin)=5178.498 temperature=294.207 | | Etotal =-12305.245 grad(E)=28.163 E(BOND)=1875.534 E(ANGL)=1319.811 | | E(DIHE)=893.079 E(IMPR)=96.940 E(VDW )=797.885 E(ELEC)=-18735.516 | | E(HARM)=1401.307 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=36.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=623.447 E(kin)=244.549 temperature=13.894 | | Etotal =458.095 grad(E)=1.241 E(BOND)=137.816 E(ANGL)=104.146 | | E(DIHE)=11.675 E(IMPR)=11.066 E(VDW )=71.134 E(ELEC)=126.391 | | E(HARM)=293.648 E(CDIH)=2.651 E(NCS )=0.000 E(NOE )=5.696 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24201 32.36643 21.95368 velocity [A/ps] : 0.05499 0.01960 -0.01504 ang. mom. [amu A/ps] : -6647.21973 -93913.70816-269786.32405 kin. ener. [Kcal/mol] : 1.28235 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24201 32.36643 21.95368 velocity [A/ps] : 0.03381 -0.01684 -0.00526 ang. mom. [amu A/ps] : 47572.60419 -63866.79735 143642.72355 kin. ener. [Kcal/mol] : 0.51319 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24201 32.36643 21.95368 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)=-6682.679 E(kin)=6970.011 temperature=395.989 | | Etotal =-13652.690 grad(E)=27.184 E(BOND)=1772.214 E(ANGL)=1287.943 | | E(DIHE)=916.229 E(IMPR)=89.106 E(VDW )=870.415 E(ELEC)=-18628.979 | | E(HARM)=0.000 E(CDIH)=7.110 E(NCS )=0.000 E(NOE )=33.274 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-3280.288 E(kin)=6888.834 temperature=391.377 | | Etotal =-10169.123 grad(E)=33.653 E(BOND)=2655.066 E(ANGL)=1725.157 | | E(DIHE)=897.009 E(IMPR)=118.063 E(VDW )=684.828 E(ELEC)=-18356.298 | | E(HARM)=2043.151 E(CDIH)=16.882 E(NCS )=0.000 E(NOE )=47.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4720.619 E(kin)=6483.577 temperature=368.353 | | Etotal =-11204.196 grad(E)=31.835 E(BOND)=2346.309 E(ANGL)=1610.758 | | E(DIHE)=908.729 E(IMPR)=107.102 E(VDW )=819.307 E(ELEC)=-18590.384 | | E(HARM)=1545.927 E(CDIH)=11.991 E(NCS )=0.000 E(NOE )=36.065 | | 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)=1134.898 E(kin)=264.694 temperature=15.038 | | Etotal =999.416 grad(E)=1.570 E(BOND)=173.961 E(ANGL)=131.668 | | E(DIHE)=4.735 E(IMPR)=6.409 E(VDW )=102.716 E(ELEC)=174.897 | | E(HARM)=706.591 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=4.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-3354.909 E(kin)=6934.771 temperature=393.987 | | Etotal =-10289.680 grad(E)=34.542 E(BOND)=2649.647 E(ANGL)=1858.606 | | E(DIHE)=887.780 E(IMPR)=125.961 E(VDW )=916.907 E(ELEC)=-18687.179 | | E(HARM)=1900.020 E(CDIH)=13.460 E(NCS )=0.000 E(NOE )=45.118 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3308.435 E(kin)=7056.506 temperature=400.903 | | Etotal =-10364.940 grad(E)=33.596 E(BOND)=2574.059 E(ANGL)=1757.654 | | E(DIHE)=895.060 E(IMPR)=123.720 E(VDW )=778.314 E(ELEC)=-18386.997 | | E(HARM)=1832.687 E(CDIH)=15.178 E(NCS )=0.000 E(NOE )=45.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.708 E(kin)=101.132 temperature=5.746 | | Etotal =112.801 grad(E)=0.646 E(BOND)=113.018 E(ANGL)=66.529 | | E(DIHE)=6.297 E(IMPR)=3.451 E(VDW )=71.162 E(ELEC)=138.396 | | E(HARM)=67.438 E(CDIH)=3.309 E(NCS )=0.000 E(NOE )=7.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4014.527 E(kin)=6770.041 temperature=384.628 | | Etotal =-10784.568 grad(E)=32.716 E(BOND)=2460.184 E(ANGL)=1684.206 | | E(DIHE)=901.895 E(IMPR)=115.411 E(VDW )=798.810 E(ELEC)=-18488.691 | | E(HARM)=1689.307 E(CDIH)=13.585 E(NCS )=0.000 E(NOE )=40.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1069.686 E(kin)=349.581 temperature=19.861 | | Etotal =825.752 grad(E)=1.489 E(BOND)=185.702 E(ANGL)=127.577 | | E(DIHE)=8.817 E(IMPR)=9.774 E(VDW )=90.705 E(ELEC)=187.650 | | E(HARM)=521.984 E(CDIH)=4.053 E(NCS )=0.000 E(NOE )=7.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572961 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-3397.057 E(kin)=6995.636 temperature=397.444 | | Etotal =-10392.693 grad(E)=33.510 E(BOND)=2480.539 E(ANGL)=1699.046 | | E(DIHE)=893.065 E(IMPR)=109.030 E(VDW )=754.221 E(ELEC)=-18195.466 | | E(HARM)=1815.284 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=43.944 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3401.843 E(kin)=7045.990 temperature=400.305 | | Etotal =-10447.833 grad(E)=33.492 E(BOND)=2535.580 E(ANGL)=1735.313 | | E(DIHE)=888.841 E(IMPR)=114.440 E(VDW )=833.590 E(ELEC)=-18431.467 | | E(HARM)=1821.294 E(CDIH)=11.349 E(NCS )=0.000 E(NOE )=43.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.066 E(kin)=95.754 temperature=5.440 | | Etotal =97.016 grad(E)=0.693 E(BOND)=88.593 E(ANGL)=66.132 | | E(DIHE)=5.012 E(IMPR)=6.594 E(VDW )=64.981 E(ELEC)=122.989 | | E(HARM)=39.351 E(CDIH)=3.421 E(NCS )=0.000 E(NOE )=2.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3810.299 E(kin)=6862.024 temperature=389.854 | | Etotal =-10672.323 grad(E)=32.974 E(BOND)=2485.316 E(ANGL)=1701.242 | | E(DIHE)=897.543 E(IMPR)=115.088 E(VDW )=810.403 E(ELEC)=-18469.616 | | E(HARM)=1733.303 E(CDIH)=12.839 E(NCS )=0.000 E(NOE )=41.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=920.086 E(kin)=318.511 temperature=18.096 | | Etotal =694.919 grad(E)=1.331 E(BOND)=163.919 E(ANGL)=113.529 | | E(DIHE)=9.903 E(IMPR)=8.854 E(VDW )=84.624 E(ELEC)=171.011 | | E(HARM)=431.315 E(CDIH)=3.995 E(NCS )=0.000 E(NOE )=6.708 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3449.170 E(kin)=7211.022 temperature=409.681 | | Etotal =-10660.192 grad(E)=32.372 E(BOND)=2400.755 E(ANGL)=1618.347 | | E(DIHE)=916.100 E(IMPR)=105.626 E(VDW )=907.372 E(ELEC)=-18361.823 | | E(HARM)=1698.410 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=44.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3367.732 E(kin)=7054.953 temperature=400.814 | | Etotal =-10422.685 grad(E)=33.496 E(BOND)=2524.632 E(ANGL)=1715.770 | | E(DIHE)=902.558 E(IMPR)=108.107 E(VDW )=783.179 E(ELEC)=-18330.761 | | E(HARM)=1813.401 E(CDIH)=13.214 E(NCS )=0.000 E(NOE )=47.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.982 E(kin)=90.304 temperature=5.130 | | Etotal =101.533 grad(E)=0.673 E(BOND)=110.132 E(ANGL)=56.301 | | E(DIHE)=5.223 E(IMPR)=2.159 E(VDW )=53.868 E(ELEC)=90.673 | | E(HARM)=51.699 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=4.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3699.657 E(kin)=6910.256 temperature=392.594 | | Etotal =-10609.914 grad(E)=33.105 E(BOND)=2495.145 E(ANGL)=1704.874 | | E(DIHE)=898.797 E(IMPR)=113.342 E(VDW )=803.597 E(ELEC)=-18434.903 | | E(HARM)=1753.327 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=42.973 | | 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)=819.685 E(kin)=291.727 temperature=16.574 | | Etotal =613.552 grad(E)=1.222 E(BOND)=153.213 E(ANGL)=102.463 | | E(DIHE)=9.224 E(IMPR)=8.312 E(VDW )=78.964 E(ELEC)=166.145 | | E(HARM)=376.026 E(CDIH)=3.850 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24108 32.36747 21.95236 velocity [A/ps] : -0.03396 -0.02802 0.01753 ang. mom. [amu A/ps] : 268255.82288-149505.94941 -11644.28399 kin. ener. [Kcal/mol] : 0.79252 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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 = $kharm) (not name h* and not resname ANI) SELRPN: 2294 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24108 32.36747 21.95236 velocity [A/ps] : -0.05226 -0.02431 0.02217 ang. mom. [amu A/ps] :-192465.77480 500882.85765-323154.36211 kin. ener. [Kcal/mol] : 1.34564 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24108 32.36747 21.95236 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)=-3534.852 E(kin)=8823.750 temperature=501.305 | | Etotal =-12358.602 grad(E)=31.830 E(BOND)=2400.755 E(ANGL)=1618.347 | | E(DIHE)=916.100 E(IMPR)=105.626 E(VDW )=907.372 E(ELEC)=-18361.823 | | E(HARM)=0.000 E(CDIH)=10.035 E(NCS )=0.000 E(NOE )=44.987 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=343.009 E(kin)=8528.493 temperature=484.531 | | Etotal =-8185.484 grad(E)=38.228 E(BOND)=3271.781 E(ANGL)=2231.489 | | E(DIHE)=895.181 E(IMPR)=144.212 E(VDW )=631.483 E(ELEC)=-17819.149 | | E(HARM)=2392.999 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=51.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1398.367 E(kin)=8161.281 temperature=463.668 | | Etotal =-9559.648 grad(E)=36.055 E(BOND)=2902.532 E(ANGL)=2034.551 | | E(DIHE)=897.966 E(IMPR)=129.074 E(VDW )=815.890 E(ELEC)=-18199.877 | | E(HARM)=1803.360 E(CDIH)=11.630 E(NCS )=0.000 E(NOE )=45.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1304.826 E(kin)=295.356 temperature=16.780 | | Etotal =1204.292 grad(E)=1.713 E(BOND)=202.894 E(ANGL)=168.376 | | E(DIHE)=7.410 E(IMPR)=11.578 E(VDW )=136.762 E(ELEC)=237.459 | | E(HARM)=821.456 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=5.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=237.447 E(kin)=8654.964 temperature=491.716 | | Etotal =-8417.517 grad(E)=38.628 E(BOND)=3232.263 E(ANGL)=2419.980 | | E(DIHE)=881.787 E(IMPR)=141.040 E(VDW )=863.213 E(ELEC)=-18224.670 | | E(HARM)=2202.066 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=50.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=350.319 E(kin)=8822.369 temperature=501.227 | | Etotal =-8472.050 grad(E)=37.969 E(BOND)=3172.899 E(ANGL)=2247.446 | | E(DIHE)=884.198 E(IMPR)=140.374 E(VDW )=744.538 E(ELEC)=-17903.422 | | E(HARM)=2173.824 E(CDIH)=14.762 E(NCS )=0.000 E(NOE )=53.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.463 E(kin)=107.997 temperature=6.136 | | Etotal =134.744 grad(E)=0.414 E(BOND)=108.980 E(ANGL)=92.153 | | E(DIHE)=4.480 E(IMPR)=4.098 E(VDW )=86.606 E(ELEC)=144.685 | | E(HARM)=63.065 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=4.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-524.024 E(kin)=8491.825 temperature=482.448 | | Etotal =-9015.849 grad(E)=37.012 E(BOND)=3037.715 E(ANGL)=2140.999 | | E(DIHE)=891.082 E(IMPR)=134.724 E(VDW )=780.214 E(ELEC)=-18051.650 | | E(HARM)=1988.592 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=49.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1272.495 E(kin)=398.382 temperature=22.633 | | Etotal =1014.867 grad(E)=1.571 E(BOND)=211.650 E(ANGL)=172.489 | | E(DIHE)=9.213 E(IMPR)=10.361 E(VDW )=119.896 E(ELEC)=246.235 | | E(HARM)=611.306 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=6.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=230.410 E(kin)=8792.968 temperature=499.557 | | Etotal =-8562.557 grad(E)=37.752 E(BOND)=3129.787 E(ANGL)=2187.932 | | E(DIHE)=894.172 E(IMPR)=120.704 E(VDW )=794.128 E(ELEC)=-17801.551 | | E(HARM)=2044.804 E(CDIH)=15.945 E(NCS )=0.000 E(NOE )=51.520 | | 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 50 steps ----------------------------- | E(kin)+E(total)=225.293 E(kin)=8803.793 temperature=500.172 | | Etotal =-8578.501 grad(E)=37.757 E(BOND)=3139.406 E(ANGL)=2215.551 | | E(DIHE)=880.840 E(IMPR)=130.090 E(VDW )=835.559 E(ELEC)=-17991.462 | | E(HARM)=2144.036 E(CDIH)=16.553 E(NCS )=0.000 E(NOE )=50.927 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.818 E(kin)=84.360 temperature=4.793 | | Etotal =84.227 grad(E)=0.501 E(BOND)=74.787 E(ANGL)=75.811 | | E(DIHE)=6.721 E(IMPR)=5.361 E(VDW )=27.787 E(ELEC)=111.369 | | E(HARM)=55.667 E(CDIH)=3.497 E(NCS )=0.000 E(NOE )=3.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-274.252 E(kin)=8595.814 temperature=488.356 | | Etotal =-8870.066 grad(E)=37.260 E(BOND)=3071.612 E(ANGL)=2165.849 | | E(DIHE)=887.668 E(IMPR)=133.179 E(VDW )=798.663 E(ELEC)=-18031.587 | | E(HARM)=2040.407 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=49.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=1097.478 E(kin)=360.285 temperature=20.469 | | Etotal =855.282 grad(E)=1.361 E(BOND)=184.462 E(ANGL)=151.611 | | E(DIHE)=9.744 E(IMPR)=9.269 E(VDW )=102.574 E(ELEC)=212.980 | | E(HARM)=505.502 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=5.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573682 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=113.702 E(kin)=8846.812 temperature=502.616 | | Etotal =-8733.110 grad(E)=37.056 E(BOND)=3081.194 E(ANGL)=2162.494 | | E(DIHE)=904.873 E(IMPR)=136.353 E(VDW )=798.528 E(ELEC)=-17927.034 | | E(HARM)=2048.471 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=52.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=171.577 E(kin)=8821.273 temperature=501.165 | | Etotal =-8649.695 grad(E)=37.646 E(BOND)=3113.970 E(ANGL)=2207.248 | | E(DIHE)=898.536 E(IMPR)=138.940 E(VDW )=782.130 E(ELEC)=-17980.279 | | E(HARM)=2121.554 E(CDIH)=17.136 E(NCS )=0.000 E(NOE )=51.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.992 E(kin)=52.451 temperature=2.980 | | Etotal =65.331 grad(E)=0.366 E(BOND)=96.661 E(ANGL)=51.505 | | E(DIHE)=8.523 E(IMPR)=7.112 E(VDW )=13.316 E(ELEC)=105.798 | | E(HARM)=52.979 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=2.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-162.795 E(kin)=8652.179 temperature=491.558 | | Etotal =-8814.973 grad(E)=37.357 E(BOND)=3082.202 E(ANGL)=2176.199 | | E(DIHE)=890.385 E(IMPR)=134.619 E(VDW )=794.529 E(ELEC)=-18018.760 | | E(HARM)=2060.693 E(CDIH)=15.020 E(NCS )=0.000 E(NOE )=50.139 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=970.078 E(kin)=327.983 temperature=18.634 | | Etotal =747.531 grad(E)=1.204 E(BOND)=167.905 E(ANGL)=134.996 | | E(DIHE)=10.560 E(IMPR)=9.127 E(VDW )=89.368 E(ELEC)=193.164 | | E(HARM)=439.983 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=5.128 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.05502 -0.01442 -0.03403 ang. mom. [amu A/ps] : 27397.59835-241969.02923 6518.94208 kin. ener. [Kcal/mol] : 1.55014 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: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.01196 0.00890 -0.01460 ang. mom. [amu A/ps] :-612253.93751 151336.94098-163189.32911 kin. ener. [Kcal/mol] : 0.15363 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 573682 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)=-27.779 E(kin)=8944.057 temperature=508.140 | | Etotal =-8971.836 grad(E)=36.671 E(BOND)=3081.194 E(ANGL)=2162.494 | | E(DIHE)=2714.618 E(IMPR)=136.353 E(VDW )=798.528 E(ELEC)=-17927.034 | | E(HARM)=0.000 E(CDIH)=9.611 E(NCS )=0.000 E(NOE )=52.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-420.801 E(kin)=8952.718 temperature=508.633 | | Etotal =-9373.519 grad(E)=36.369 E(BOND)=2874.738 E(ANGL)=2396.875 | | E(DIHE)=2243.959 E(IMPR)=160.202 E(VDW )=589.092 E(ELEC)=-17729.542 | | E(HARM)=0.000 E(CDIH)=20.827 E(NCS )=0.000 E(NOE )=70.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-205.674 E(kin)=8849.790 temperature=502.785 | | Etotal =-9055.464 grad(E)=36.545 E(BOND)=2943.672 E(ANGL)=2346.075 | | E(DIHE)=2457.701 E(IMPR)=161.454 E(VDW )=781.539 E(ELEC)=-17819.257 | | E(HARM)=0.000 E(CDIH)=21.719 E(NCS )=0.000 E(NOE )=51.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.040 E(kin)=105.106 temperature=5.971 | | Etotal =136.189 grad(E)=0.367 E(BOND)=102.445 E(ANGL)=89.249 | | E(DIHE)=135.906 E(IMPR)=11.254 E(VDW )=136.485 E(ELEC)=149.972 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=9.979 | | 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 575430 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579214 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-992.319 E(kin)=8795.234 temperature=499.685 | | Etotal =-9787.553 grad(E)=36.512 E(BOND)=2916.078 E(ANGL)=2495.532 | | E(DIHE)=2098.764 E(IMPR)=187.862 E(VDW )=624.453 E(ELEC)=-18210.474 | | E(HARM)=0.000 E(CDIH)=19.240 E(NCS )=0.000 E(NOE )=80.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-752.365 E(kin)=8870.129 temperature=503.940 | | Etotal =-9622.494 grad(E)=35.985 E(BOND)=2855.874 E(ANGL)=2463.074 | | E(DIHE)=2152.943 E(IMPR)=179.849 E(VDW )=614.996 E(ELEC)=-17989.860 | | E(HARM)=0.000 E(CDIH)=20.513 E(NCS )=0.000 E(NOE )=80.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=154.584 E(kin)=79.320 temperature=4.506 | | Etotal =159.697 grad(E)=0.521 E(BOND)=89.920 E(ANGL)=52.569 | | E(DIHE)=38.633 E(IMPR)=8.433 E(VDW )=43.694 E(ELEC)=136.636 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=9.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-479.019 E(kin)=8859.959 temperature=503.363 | | Etotal =-9338.979 grad(E)=36.265 E(BOND)=2899.773 E(ANGL)=2404.574 | | E(DIHE)=2305.322 E(IMPR)=170.651 E(VDW )=698.267 E(ELEC)=-17904.558 | | E(HARM)=0.000 E(CDIH)=21.116 E(NCS )=0.000 E(NOE )=65.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=299.518 E(kin)=93.664 temperature=5.321 | | Etotal =320.009 grad(E)=0.530 E(BOND)=105.912 E(ANGL)=93.737 | | E(DIHE)=182.211 E(IMPR)=13.545 E(VDW )=131.160 E(ELEC)=166.904 | | E(HARM)=0.000 E(CDIH)=5.891 E(NCS )=0.000 E(NOE )=17.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1452.678 E(kin)=8834.582 temperature=501.921 | | Etotal =-10287.259 grad(E)=35.612 E(BOND)=2774.818 E(ANGL)=2453.279 | | E(DIHE)=2000.374 E(IMPR)=202.837 E(VDW )=745.714 E(ELEC)=-18549.744 | | E(HARM)=0.000 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=73.052 | | 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)=-1282.732 E(kin)=8857.363 temperature=503.215 | | Etotal =-10140.094 grad(E)=35.473 E(BOND)=2786.954 E(ANGL)=2441.877 | | E(DIHE)=2032.503 E(IMPR)=192.388 E(VDW )=630.950 E(ELEC)=-18324.780 | | E(HARM)=0.000 E(CDIH)=16.799 E(NCS )=0.000 E(NOE )=83.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.456 E(kin)=68.800 temperature=3.909 | | Etotal =119.284 grad(E)=0.359 E(BOND)=94.967 E(ANGL)=44.669 | | E(DIHE)=35.316 E(IMPR)=6.826 E(VDW )=57.986 E(ELEC)=118.318 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=4.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-746.924 E(kin)=8859.094 temperature=503.313 | | Etotal =-9606.017 grad(E)=36.001 E(BOND)=2862.167 E(ANGL)=2417.008 | | E(DIHE)=2214.382 E(IMPR)=177.897 E(VDW )=675.828 E(ELEC)=-18044.632 | | E(HARM)=0.000 E(CDIH)=19.677 E(NCS )=0.000 E(NOE )=71.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=456.726 E(kin)=86.185 temperature=4.896 | | Etotal =464.363 grad(E)=0.608 E(BOND)=115.382 E(ANGL)=82.656 | | E(DIHE)=197.711 E(IMPR)=15.584 E(VDW )=116.603 E(ELEC)=249.958 | | E(HARM)=0.000 E(CDIH)=5.701 E(NCS )=0.000 E(NOE )=16.521 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1789.819 E(kin)=8757.721 temperature=497.554 | | Etotal =-10547.539 grad(E)=34.955 E(BOND)=2742.499 E(ANGL)=2429.122 | | E(DIHE)=1999.073 E(IMPR)=211.685 E(VDW )=794.282 E(ELEC)=-18805.551 | | E(HARM)=0.000 E(CDIH)=21.064 E(NCS )=0.000 E(NOE )=60.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1634.816 E(kin)=8840.389 temperature=502.251 | | Etotal =-10475.205 grad(E)=35.095 E(BOND)=2738.212 E(ANGL)=2398.349 | | E(DIHE)=1976.925 E(IMPR)=205.587 E(VDW )=748.390 E(ELEC)=-18641.042 | | E(HARM)=0.000 E(CDIH)=20.188 E(NCS )=0.000 E(NOE )=78.187 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.160 E(kin)=56.978 temperature=3.237 | | Etotal =114.314 grad(E)=0.437 E(BOND)=79.317 E(ANGL)=41.122 | | E(DIHE)=11.084 E(IMPR)=4.879 E(VDW )=30.138 E(ELEC)=69.310 | | E(HARM)=0.000 E(CDIH)=5.705 E(NCS )=0.000 E(NOE )=6.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-968.897 E(kin)=8854.417 temperature=503.048 | | Etotal =-9823.314 grad(E)=35.774 E(BOND)=2831.178 E(ANGL)=2412.344 | | E(DIHE)=2155.018 E(IMPR)=184.819 E(VDW )=693.969 E(ELEC)=-18193.734 | | E(HARM)=0.000 E(CDIH)=19.805 E(NCS )=0.000 E(NOE )=73.288 | | 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 200 steps ----------------------- | E(kin)+E(total)=553.963 E(kin)=80.300 temperature=4.562 | | Etotal =553.756 grad(E)=0.692 E(BOND)=120.160 E(ANGL)=74.914 | | E(DIHE)=199.801 E(IMPR)=18.217 E(VDW )=106.825 E(ELEC)=338.755 | | E(HARM)=0.000 E(CDIH)=5.706 E(NCS )=0.000 E(NOE )=14.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599203 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1860.465 E(kin)=8816.306 temperature=500.883 | | Etotal =-10676.771 grad(E)=34.679 E(BOND)=2778.222 E(ANGL)=2430.076 | | E(DIHE)=1958.417 E(IMPR)=218.592 E(VDW )=609.696 E(ELEC)=-18799.295 | | E(HARM)=0.000 E(CDIH)=31.879 E(NCS )=0.000 E(NOE )=95.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1763.590 E(kin)=8809.784 temperature=500.512 | | Etotal =-10573.374 grad(E)=34.973 E(BOND)=2726.125 E(ANGL)=2475.030 | | E(DIHE)=1969.978 E(IMPR)=218.915 E(VDW )=737.987 E(ELEC)=-18809.815 | | E(HARM)=0.000 E(CDIH)=19.241 E(NCS )=0.000 E(NOE )=89.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.388 E(kin)=59.491 temperature=3.380 | | Etotal =78.164 grad(E)=0.336 E(BOND)=83.084 E(ANGL)=38.258 | | E(DIHE)=17.350 E(IMPR)=6.622 E(VDW )=65.800 E(ELEC)=67.370 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=12.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-1127.835 E(kin)=8845.491 temperature=502.541 | | Etotal =-9973.326 grad(E)=35.614 E(BOND)=2810.167 E(ANGL)=2424.881 | | E(DIHE)=2118.010 E(IMPR)=191.638 E(VDW )=702.772 E(ELEC)=-18316.951 | | E(HARM)=0.000 E(CDIH)=19.692 E(NCS )=0.000 E(NOE )=76.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=588.986 E(kin)=78.646 temperature=4.468 | | Etotal =580.131 grad(E)=0.713 E(BOND)=121.232 E(ANGL)=73.561 | | E(DIHE)=193.584 E(IMPR)=21.453 E(VDW )=101.515 E(ELEC)=391.715 | | E(HARM)=0.000 E(CDIH)=5.552 E(NCS )=0.000 E(NOE )=15.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601162 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608998 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1943.938 E(kin)=8765.379 temperature=497.989 | | Etotal =-10709.317 grad(E)=34.421 E(BOND)=2818.778 E(ANGL)=2420.539 | | E(DIHE)=1901.430 E(IMPR)=203.471 E(VDW )=726.534 E(ELEC)=-18892.669 | | E(HARM)=0.000 E(CDIH)=31.159 E(NCS )=0.000 E(NOE )=81.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1913.593 E(kin)=8808.194 temperature=500.422 | | Etotal =-10721.787 grad(E)=34.818 E(BOND)=2710.471 E(ANGL)=2431.971 | | E(DIHE)=1933.537 E(IMPR)=214.762 E(VDW )=638.148 E(ELEC)=-18761.516 | | E(HARM)=0.000 E(CDIH)=22.842 E(NCS )=0.000 E(NOE )=87.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.617 E(kin)=58.512 temperature=3.324 | | Etotal =66.666 grad(E)=0.286 E(BOND)=77.764 E(ANGL)=45.107 | | E(DIHE)=19.999 E(IMPR)=8.558 E(VDW )=60.775 E(ELEC)=67.984 | | E(HARM)=0.000 E(CDIH)=6.544 E(NCS )=0.000 E(NOE )=4.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-1258.795 E(kin)=8839.275 temperature=502.187 | | Etotal =-10098.070 grad(E)=35.481 E(BOND)=2793.551 E(ANGL)=2426.063 | | E(DIHE)=2087.264 E(IMPR)=195.492 E(VDW )=692.002 E(ELEC)=-18391.045 | | E(HARM)=0.000 E(CDIH)=20.217 E(NCS )=0.000 E(NOE )=78.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=612.489 E(kin)=76.929 temperature=4.371 | | Etotal =599.171 grad(E)=0.725 E(BOND)=120.979 E(ANGL)=69.681 | | E(DIHE)=189.795 E(IMPR)=21.680 E(VDW )=98.911 E(ELEC)=395.079 | | E(HARM)=0.000 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=15.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614696 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2137.072 E(kin)=8859.388 temperature=503.330 | | Etotal =-10996.460 grad(E)=34.431 E(BOND)=2731.465 E(ANGL)=2452.103 | | E(DIHE)=1924.587 E(IMPR)=215.254 E(VDW )=646.851 E(ELEC)=-19045.481 | | E(HARM)=0.000 E(CDIH)=18.057 E(NCS )=0.000 E(NOE )=60.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2073.783 E(kin)=8827.200 temperature=501.501 | | Etotal =-10900.983 grad(E)=34.722 E(BOND)=2695.157 E(ANGL)=2407.658 | | E(DIHE)=1912.837 E(IMPR)=207.989 E(VDW )=618.220 E(ELEC)=-18845.761 | | E(HARM)=0.000 E(CDIH)=19.964 E(NCS )=0.000 E(NOE )=82.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.135 E(kin)=58.554 temperature=3.327 | | Etotal =98.120 grad(E)=0.353 E(BOND)=70.311 E(ANGL)=53.283 | | E(DIHE)=9.684 E(IMPR)=3.264 E(VDW )=59.505 E(ELEC)=70.292 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=7.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-1375.222 E(kin)=8837.550 temperature=502.089 | | Etotal =-10212.771 grad(E)=35.373 E(BOND)=2779.495 E(ANGL)=2423.434 | | E(DIHE)=2062.346 E(IMPR)=197.278 E(VDW )=681.461 E(ELEC)=-18456.004 | | E(HARM)=0.000 E(CDIH)=20.181 E(NCS )=0.000 E(NOE )=79.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=635.747 E(kin)=74.701 temperature=4.244 | | Etotal =622.924 grad(E)=0.734 E(BOND)=120.153 E(ANGL)=67.888 | | E(DIHE)=186.051 E(IMPR)=20.579 E(VDW )=97.766 E(ELEC)=399.767 | | E(HARM)=0.000 E(CDIH)=5.562 E(NCS )=0.000 E(NOE )=14.397 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 618793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2398.269 E(kin)=8822.482 temperature=501.233 | | Etotal =-11220.751 grad(E)=34.868 E(BOND)=2710.523 E(ANGL)=2390.396 | | E(DIHE)=1877.719 E(IMPR)=220.052 E(VDW )=730.144 E(ELEC)=-19245.463 | | E(HARM)=0.000 E(CDIH)=25.538 E(NCS )=0.000 E(NOE )=70.341 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2308.614 E(kin)=8834.857 temperature=501.936 | | Etotal =-11143.472 grad(E)=34.577 E(BOND)=2675.368 E(ANGL)=2382.922 | | E(DIHE)=1886.960 E(IMPR)=212.242 E(VDW )=703.595 E(ELEC)=-19102.526 | | E(HARM)=0.000 E(CDIH)=18.715 E(NCS )=0.000 E(NOE )=79.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.886 E(kin)=51.065 temperature=2.901 | | Etotal =62.274 grad(E)=0.211 E(BOND)=57.932 E(ANGL)=40.740 | | E(DIHE)=12.925 E(IMPR)=6.892 E(VDW )=33.795 E(ELEC)=86.904 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=9.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1491.896 E(kin)=8837.213 temperature=502.070 | | Etotal =-10329.109 grad(E)=35.274 E(BOND)=2766.479 E(ANGL)=2418.370 | | E(DIHE)=2040.423 E(IMPR)=199.148 E(VDW )=684.228 E(ELEC)=-18536.819 | | E(HARM)=0.000 E(CDIH)=19.998 E(NCS )=0.000 E(NOE )=79.065 | | 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 400 steps ----------------------- | E(kin)+E(total)=670.449 E(kin)=72.177 temperature=4.101 | | Etotal =659.360 grad(E)=0.739 E(BOND)=119.322 E(ANGL)=66.481 | | E(DIHE)=183.503 E(IMPR)=20.025 E(VDW )=92.519 E(ELEC)=431.854 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=13.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633661 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2498.217 E(kin)=8891.542 temperature=505.157 | | Etotal =-11389.758 grad(E)=34.219 E(BOND)=2589.459 E(ANGL)=2358.757 | | E(DIHE)=1883.769 E(IMPR)=200.524 E(VDW )=825.620 E(ELEC)=-19341.383 | | E(HARM)=0.000 E(CDIH)=20.536 E(NCS )=0.000 E(NOE )=72.960 | | 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)=-2455.615 E(kin)=8813.704 temperature=500.735 | | Etotal =-11269.320 grad(E)=34.379 E(BOND)=2660.910 E(ANGL)=2367.278 | | E(DIHE)=1888.361 E(IMPR)=211.533 E(VDW )=752.720 E(ELEC)=-19243.254 | | E(HARM)=0.000 E(CDIH)=18.900 E(NCS )=0.000 E(NOE )=74.232 | | 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)=22.788 E(kin)=45.086 temperature=2.561 | | Etotal =50.785 grad(E)=0.247 E(BOND)=59.912 E(ANGL)=30.802 | | E(DIHE)=10.081 E(IMPR)=7.205 E(VDW )=37.310 E(ELEC)=58.456 | | E(HARM)=0.000 E(CDIH)=3.110 E(NCS )=0.000 E(NOE )=5.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1598.976 E(kin)=8834.601 temperature=501.922 | | Etotal =-10433.577 grad(E)=35.174 E(BOND)=2754.749 E(ANGL)=2412.693 | | E(DIHE)=2023.527 E(IMPR)=200.524 E(VDW )=691.838 E(ELEC)=-18615.312 | | E(HARM)=0.000 E(CDIH)=19.876 E(NCS )=0.000 E(NOE )=78.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=700.959 E(kin)=70.079 temperature=3.981 | | Etotal =688.509 grad(E)=0.756 E(BOND)=118.976 E(ANGL)=65.512 | | E(DIHE)=179.519 E(IMPR)=19.426 E(VDW )=90.701 E(ELEC)=464.160 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=13.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2510.650 E(kin)=8725.918 temperature=495.747 | | Etotal =-11236.568 grad(E)=34.425 E(BOND)=2688.310 E(ANGL)=2428.149 | | E(DIHE)=1888.121 E(IMPR)=211.691 E(VDW )=734.821 E(ELEC)=-19281.185 | | E(HARM)=0.000 E(CDIH)=12.076 E(NCS )=0.000 E(NOE )=81.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.017 E(kin)=8798.624 temperature=499.878 | | Etotal =-11318.641 grad(E)=34.293 E(BOND)=2653.222 E(ANGL)=2358.102 | | E(DIHE)=1893.254 E(IMPR)=198.193 E(VDW )=778.242 E(ELEC)=-19290.853 | | E(HARM)=0.000 E(CDIH)=20.994 E(NCS )=0.000 E(NOE )=70.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.838 E(kin)=53.222 temperature=3.024 | | Etotal =61.872 grad(E)=0.268 E(BOND)=54.334 E(ANGL)=43.081 | | E(DIHE)=6.777 E(IMPR)=4.294 E(VDW )=29.039 E(ELEC)=39.248 | | E(HARM)=0.000 E(CDIH)=5.963 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1691.080 E(kin)=8831.003 temperature=501.718 | | Etotal =-10522.083 grad(E)=35.086 E(BOND)=2744.596 E(ANGL)=2407.234 | | E(DIHE)=2010.500 E(IMPR)=200.291 E(VDW )=700.479 E(ELEC)=-18682.866 | | E(HARM)=0.000 E(CDIH)=19.987 E(NCS )=0.000 E(NOE )=77.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=720.204 E(kin)=69.424 temperature=3.944 | | Etotal =705.353 grad(E)=0.769 E(BOND)=118.164 E(ANGL)=65.700 | | E(DIHE)=174.746 E(IMPR)=18.492 E(VDW )=90.334 E(ELEC)=484.898 | | E(HARM)=0.000 E(CDIH)=5.349 E(NCS )=0.000 E(NOE )=13.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 643207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2532.561 E(kin)=8779.633 temperature=498.799 | | Etotal =-11312.194 grad(E)=34.379 E(BOND)=2647.669 E(ANGL)=2424.458 | | E(DIHE)=1896.170 E(IMPR)=209.758 E(VDW )=553.515 E(ELEC)=-19133.590 | | E(HARM)=0.000 E(CDIH)=18.745 E(NCS )=0.000 E(NOE )=71.082 | | 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)=-2497.387 E(kin)=8804.927 temperature=500.236 | | Etotal =-11302.314 grad(E)=34.331 E(BOND)=2641.450 E(ANGL)=2436.686 | | E(DIHE)=1896.533 E(IMPR)=202.801 E(VDW )=565.864 E(ELEC)=-19147.386 | | E(HARM)=0.000 E(CDIH)=21.475 E(NCS )=0.000 E(NOE )=80.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.102 E(kin)=48.756 temperature=2.770 | | Etotal =57.960 grad(E)=0.317 E(BOND)=57.461 E(ANGL)=25.355 | | E(DIHE)=4.912 E(IMPR)=4.764 E(VDW )=85.116 E(ELEC)=77.630 | | E(HARM)=0.000 E(CDIH)=5.646 E(NCS )=0.000 E(NOE )=8.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1764.381 E(kin)=8828.633 temperature=501.583 | | Etotal =-10593.013 grad(E)=35.017 E(BOND)=2735.219 E(ANGL)=2409.911 | | E(DIHE)=2000.139 E(IMPR)=200.519 E(VDW )=688.241 E(ELEC)=-18725.095 | | E(HARM)=0.000 E(CDIH)=20.123 E(NCS )=0.000 E(NOE )=77.930 | | E(COUP)=0.000 E(CARB)=0.000 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)=724.812 E(kin)=68.219 temperature=3.876 | | Etotal =709.161 grad(E)=0.771 E(BOND)=117.783 E(ANGL)=63.673 | | E(DIHE)=169.811 E(IMPR)=17.705 E(VDW )=97.850 E(ELEC)=481.801 | | E(HARM)=0.000 E(CDIH)=5.393 E(NCS )=0.000 E(NOE )=12.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2351.735 E(kin)=8802.878 temperature=500.120 | | Etotal =-11154.612 grad(E)=34.731 E(BOND)=2705.633 E(ANGL)=2356.269 | | E(DIHE)=1928.792 E(IMPR)=198.639 E(VDW )=491.837 E(ELEC)=-18936.977 | | E(HARM)=0.000 E(CDIH)=24.427 E(NCS )=0.000 E(NOE )=76.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2421.641 E(kin)=8780.038 temperature=498.822 | | Etotal =-11201.679 grad(E)=34.398 E(BOND)=2652.686 E(ANGL)=2413.158 | | E(DIHE)=1913.747 E(IMPR)=204.916 E(VDW )=522.363 E(ELEC)=-19019.639 | | E(HARM)=0.000 E(CDIH)=25.543 E(NCS )=0.000 E(NOE )=85.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.086 E(kin)=43.321 temperature=2.461 | | Etotal =56.212 grad(E)=0.174 E(BOND)=46.727 E(ANGL)=44.291 | | E(DIHE)=8.613 E(IMPR)=6.709 E(VDW )=26.198 E(ELEC)=62.337 | | E(HARM)=0.000 E(CDIH)=6.855 E(NCS )=0.000 E(NOE )=8.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1819.152 E(kin)=8824.583 temperature=501.353 | | Etotal =-10643.735 grad(E)=34.966 E(BOND)=2728.342 E(ANGL)=2410.182 | | E(DIHE)=1992.940 E(IMPR)=200.886 E(VDW )=674.418 E(ELEC)=-18749.641 | | E(HARM)=0.000 E(CDIH)=20.574 E(NCS )=0.000 E(NOE )=78.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=717.501 E(kin)=67.844 temperature=3.854 | | Etotal =699.689 grad(E)=0.759 E(BOND)=115.840 E(ANGL)=62.295 | | E(DIHE)=164.345 E(IMPR)=17.105 E(VDW )=104.574 E(ELEC)=468.763 | | E(HARM)=0.000 E(CDIH)=5.729 E(NCS )=0.000 E(NOE )=12.614 | | 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 657477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660210 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2498.033 E(kin)=8880.493 temperature=504.529 | | Etotal =-11378.526 grad(E)=34.045 E(BOND)=2582.846 E(ANGL)=2393.519 | | E(DIHE)=1934.367 E(IMPR)=205.122 E(VDW )=536.888 E(ELEC)=-19136.440 | | E(HARM)=0.000 E(CDIH)=25.836 E(NCS )=0.000 E(NOE )=79.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2418.879 E(kin)=8819.181 temperature=501.046 | | Etotal =-11238.060 grad(E)=34.403 E(BOND)=2650.018 E(ANGL)=2362.168 | | E(DIHE)=1939.828 E(IMPR)=203.401 E(VDW )=486.175 E(ELEC)=-18974.443 | | E(HARM)=0.000 E(CDIH)=20.733 E(NCS )=0.000 E(NOE )=74.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.738 E(kin)=45.370 temperature=2.578 | | Etotal =55.044 grad(E)=0.239 E(BOND)=49.545 E(ANGL)=33.263 | | E(DIHE)=5.027 E(IMPR)=7.232 E(VDW )=25.193 E(ELEC)=71.530 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1865.285 E(kin)=8824.168 temperature=501.329 | | Etotal =-10689.453 grad(E)=34.923 E(BOND)=2722.317 E(ANGL)=2406.488 | | E(DIHE)=1988.854 E(IMPR)=201.079 E(VDW )=659.938 E(ELEC)=-18766.933 | | E(HARM)=0.000 E(CDIH)=20.586 E(NCS )=0.000 E(NOE )=78.218 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=707.670 E(kin)=66.402 temperature=3.773 | | Etotal =690.810 grad(E)=0.748 E(BOND)=114.066 E(ANGL)=61.894 | | E(DIHE)=158.536 E(IMPR)=16.569 E(VDW )=112.514 E(ELEC)=454.772 | | E(HARM)=0.000 E(CDIH)=5.640 E(NCS )=0.000 E(NOE )=12.232 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2575.627 E(kin)=8885.294 temperature=504.802 | | Etotal =-11460.921 grad(E)=33.716 E(BOND)=2597.587 E(ANGL)=2367.048 | | E(DIHE)=1899.040 E(IMPR)=212.429 E(VDW )=527.776 E(ELEC)=-19158.637 | | E(HARM)=0.000 E(CDIH)=18.789 E(NCS )=0.000 E(NOE )=75.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2520.824 E(kin)=8809.308 temperature=500.485 | | Etotal =-11330.131 grad(E)=34.323 E(BOND)=2636.606 E(ANGL)=2381.229 | | E(DIHE)=1906.108 E(IMPR)=206.591 E(VDW )=536.481 E(ELEC)=-19098.170 | | E(HARM)=0.000 E(CDIH)=23.304 E(NCS )=0.000 E(NOE )=77.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.789 E(kin)=51.198 temperature=2.909 | | Etotal =64.990 grad(E)=0.405 E(BOND)=42.098 E(ANGL)=46.214 | | E(DIHE)=14.475 E(IMPR)=5.893 E(VDW )=39.489 E(ELEC)=31.706 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=8.277 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1912.109 E(kin)=8823.106 temperature=501.269 | | Etotal =-10735.215 grad(E)=34.880 E(BOND)=2716.195 E(ANGL)=2404.684 | | E(DIHE)=1982.944 E(IMPR)=201.473 E(VDW )=651.119 E(ELEC)=-18790.593 | | E(HARM)=0.000 E(CDIH)=20.781 E(NCS )=0.000 E(NOE )=78.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=702.567 E(kin)=65.545 temperature=3.724 | | Etotal =686.046 grad(E)=0.745 E(BOND)=112.675 E(ANGL)=61.255 | | E(DIHE)=154.297 E(IMPR)=16.106 E(VDW )=113.479 E(ELEC)=446.536 | | E(HARM)=0.000 E(CDIH)=5.642 E(NCS )=0.000 E(NOE )=11.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 670752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2655.096 E(kin)=8901.321 temperature=505.712 | | Etotal =-11556.417 grad(E)=33.787 E(BOND)=2536.893 E(ANGL)=2347.299 | | E(DIHE)=1892.938 E(IMPR)=211.671 E(VDW )=488.826 E(ELEC)=-19118.981 | | E(HARM)=0.000 E(CDIH)=17.744 E(NCS )=0.000 E(NOE )=67.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2594.565 E(kin)=8811.895 temperature=500.632 | | Etotal =-11406.459 grad(E)=34.260 E(BOND)=2623.348 E(ANGL)=2373.216 | | E(DIHE)=1884.630 E(IMPR)=203.044 E(VDW )=540.199 E(ELEC)=-19137.393 | | E(HARM)=0.000 E(CDIH)=20.928 E(NCS )=0.000 E(NOE )=85.568 | | 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)=20.664 E(kin)=57.031 temperature=3.240 | | Etotal =66.523 grad(E)=0.439 E(BOND)=47.297 E(ANGL)=49.021 | | E(DIHE)=12.249 E(IMPR)=11.531 E(VDW )=21.459 E(ELEC)=27.345 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=8.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1957.606 E(kin)=8822.359 temperature=501.226 | | Etotal =-10779.965 grad(E)=34.838 E(BOND)=2710.005 E(ANGL)=2402.586 | | E(DIHE)=1976.390 E(IMPR)=201.578 E(VDW )=643.725 E(ELEC)=-18813.713 | | E(HARM)=0.000 E(CDIH)=20.790 E(NCS )=0.000 E(NOE )=78.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=699.787 E(kin)=65.072 temperature=3.697 | | Etotal =683.821 grad(E)=0.744 E(BOND)=111.959 E(ANGL)=61.023 | | E(DIHE)=151.102 E(IMPR)=15.847 E(VDW )=113.205 E(ELEC)=440.039 | | E(HARM)=0.000 E(CDIH)=5.615 E(NCS )=0.000 E(NOE )=11.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 675475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2687.814 E(kin)=8682.850 temperature=493.300 | | Etotal =-11370.664 grad(E)=34.468 E(BOND)=2557.911 E(ANGL)=2463.866 | | E(DIHE)=1886.174 E(IMPR)=201.831 E(VDW )=521.665 E(ELEC)=-19106.126 | | E(HARM)=0.000 E(CDIH)=23.225 E(NCS )=0.000 E(NOE )=80.791 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2648.966 E(kin)=8800.920 temperature=500.008 | | Etotal =-11449.886 grad(E)=34.193 E(BOND)=2622.353 E(ANGL)=2361.799 | | E(DIHE)=1890.385 E(IMPR)=205.413 E(VDW )=557.946 E(ELEC)=-19184.062 | | E(HARM)=0.000 E(CDIH)=19.633 E(NCS )=0.000 E(NOE )=76.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.920 E(kin)=54.093 temperature=3.073 | | Etotal =57.500 grad(E)=0.355 E(BOND)=35.380 E(ANGL)=50.964 | | E(DIHE)=6.516 E(IMPR)=6.882 E(VDW )=40.555 E(ELEC)=54.386 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=5.579 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-2000.816 E(kin)=8821.019 temperature=501.150 | | Etotal =-10821.835 grad(E)=34.798 E(BOND)=2704.527 E(ANGL)=2400.037 | | E(DIHE)=1971.014 E(IMPR)=201.817 E(VDW )=638.363 E(ELEC)=-18836.860 | | E(HARM)=0.000 E(CDIH)=20.718 E(NCS )=0.000 E(NOE )=78.548 | | 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 800 steps ----------------------- | E(kin)+E(total)=697.948 E(kin)=64.649 temperature=3.673 | | Etotal =681.828 grad(E)=0.743 E(BOND)=110.814 E(ANGL)=61.245 | | E(DIHE)=147.787 E(IMPR)=15.468 E(VDW )=112.019 E(ELEC)=435.607 | | E(HARM)=0.000 E(CDIH)=5.567 E(NCS )=0.000 E(NOE )=11.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683639 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2761.337 E(kin)=8784.607 temperature=499.082 | | Etotal =-11545.944 grad(E)=34.478 E(BOND)=2562.281 E(ANGL)=2445.941 | | E(DIHE)=1850.758 E(IMPR)=205.995 E(VDW )=472.354 E(ELEC)=-19178.536 | | E(HARM)=0.000 E(CDIH)=19.066 E(NCS )=0.000 E(NOE )=76.198 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2707.664 E(kin)=8813.017 temperature=500.696 | | Etotal =-11520.680 grad(E)=34.192 E(BOND)=2619.441 E(ANGL)=2404.406 | | E(DIHE)=1863.454 E(IMPR)=204.095 E(VDW )=485.214 E(ELEC)=-19203.455 | | E(HARM)=0.000 E(CDIH)=21.713 E(NCS )=0.000 E(NOE )=84.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.877 E(kin)=61.245 temperature=3.480 | | Etotal =79.972 grad(E)=0.380 E(BOND)=49.580 E(ANGL)=36.564 | | E(DIHE)=13.957 E(IMPR)=11.109 E(VDW )=50.054 E(ELEC)=50.841 | | E(HARM)=0.000 E(CDIH)=4.809 E(NCS )=0.000 E(NOE )=9.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-2042.396 E(kin)=8820.548 temperature=501.124 | | Etotal =-10862.944 grad(E)=34.762 E(BOND)=2699.521 E(ANGL)=2400.294 | | E(DIHE)=1964.687 E(IMPR)=201.951 E(VDW )=629.355 E(ELEC)=-18858.424 | | E(HARM)=0.000 E(CDIH)=20.777 E(NCS )=0.000 E(NOE )=78.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=697.354 E(kin)=64.482 temperature=3.663 | | Etotal =681.878 grad(E)=0.740 E(BOND)=110.013 E(ANGL)=60.083 | | E(DIHE)=145.630 E(IMPR)=15.256 E(VDW )=115.135 E(ELEC)=431.491 | | E(HARM)=0.000 E(CDIH)=5.531 E(NCS )=0.000 E(NOE )=11.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686596 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2694.148 E(kin)=8781.821 temperature=498.923 | | Etotal =-11475.969 grad(E)=34.161 E(BOND)=2613.261 E(ANGL)=2409.718 | | E(DIHE)=1903.324 E(IMPR)=201.091 E(VDW )=549.342 E(ELEC)=-19229.212 | | E(HARM)=0.000 E(CDIH)=11.464 E(NCS )=0.000 E(NOE )=65.043 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2716.167 E(kin)=8791.138 temperature=499.453 | | Etotal =-11507.305 grad(E)=34.205 E(BOND)=2628.007 E(ANGL)=2388.411 | | E(DIHE)=1858.941 E(IMPR)=202.556 E(VDW )=515.645 E(ELEC)=-19199.210 | | E(HARM)=0.000 E(CDIH)=17.353 E(NCS )=0.000 E(NOE )=80.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.356 E(kin)=40.966 temperature=2.327 | | Etotal =47.293 grad(E)=0.333 E(BOND)=49.341 E(ANGL)=32.870 | | E(DIHE)=13.090 E(IMPR)=5.504 E(VDW )=24.102 E(ELEC)=48.686 | | E(HARM)=0.000 E(CDIH)=5.374 E(NCS )=0.000 E(NOE )=6.376 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-2079.827 E(kin)=8818.914 temperature=501.031 | | Etotal =-10898.742 grad(E)=34.731 E(BOND)=2695.548 E(ANGL)=2399.634 | | E(DIHE)=1958.812 E(IMPR)=201.985 E(VDW )=623.037 E(ELEC)=-18877.357 | | E(HARM)=0.000 E(CDIH)=20.586 E(NCS )=0.000 E(NOE )=79.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=695.081 E(kin)=63.761 temperature=3.622 | | Etotal =678.996 grad(E)=0.735 E(BOND)=108.784 E(ANGL)=58.965 | | E(DIHE)=143.618 E(IMPR)=14.883 E(VDW )=115.023 E(ELEC)=426.692 | | E(HARM)=0.000 E(CDIH)=5.577 E(NCS )=0.000 E(NOE )=11.410 | | 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 687322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689495 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2722.683 E(kin)=8895.346 temperature=505.373 | | Etotal =-11618.028 grad(E)=33.794 E(BOND)=2561.492 E(ANGL)=2281.879 | | E(DIHE)=1869.254 E(IMPR)=200.778 E(VDW )=461.987 E(ELEC)=-19100.021 | | E(HARM)=0.000 E(CDIH)=23.809 E(NCS )=0.000 E(NOE )=82.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.023 E(kin)=8806.502 temperature=500.326 | | Etotal =-11493.525 grad(E)=34.160 E(BOND)=2617.533 E(ANGL)=2377.833 | | E(DIHE)=1880.557 E(IMPR)=200.885 E(VDW )=517.439 E(ELEC)=-19187.214 | | E(HARM)=0.000 E(CDIH)=21.076 E(NCS )=0.000 E(NOE )=78.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.532 E(kin)=41.896 temperature=2.380 | | Etotal =48.561 grad(E)=0.179 E(BOND)=44.749 E(ANGL)=45.810 | | E(DIHE)=15.178 E(IMPR)=6.429 E(VDW )=90.705 E(ELEC)=112.014 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=9.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-2111.785 E(kin)=8818.261 temperature=500.994 | | Etotal =-10930.046 grad(E)=34.701 E(BOND)=2691.442 E(ANGL)=2398.486 | | E(DIHE)=1954.694 E(IMPR)=201.927 E(VDW )=617.480 E(ELEC)=-18893.665 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=78.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=690.020 E(kin)=62.862 temperature=3.571 | | Etotal =674.192 grad(E)=0.728 E(BOND)=107.796 E(ANGL)=58.549 | | E(DIHE)=140.919 E(IMPR)=14.563 E(VDW )=116.288 E(ELEC)=421.819 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=11.337 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2692.938 E(kin)=8822.473 temperature=501.233 | | Etotal =-11515.411 grad(E)=33.849 E(BOND)=2588.862 E(ANGL)=2302.527 | | E(DIHE)=1861.775 E(IMPR)=184.978 E(VDW )=418.441 E(ELEC)=-18973.865 | | E(HARM)=0.000 E(CDIH)=17.760 E(NCS )=0.000 E(NOE )=84.110 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2695.797 E(kin)=8795.543 temperature=499.703 | | Etotal =-11491.341 grad(E)=34.166 E(BOND)=2618.960 E(ANGL)=2350.574 | | E(DIHE)=1875.514 E(IMPR)=198.260 E(VDW )=474.258 E(ELEC)=-19108.793 | | E(HARM)=0.000 E(CDIH)=17.483 E(NCS )=0.000 E(NOE )=82.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.904 E(kin)=34.160 temperature=1.941 | | Etotal =41.408 grad(E)=0.186 E(BOND)=36.699 E(ANGL)=35.446 | | E(DIHE)=12.673 E(IMPR)=4.369 E(VDW )=52.487 E(ELEC)=60.591 | | E(HARM)=0.000 E(CDIH)=3.819 E(NCS )=0.000 E(NOE )=8.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-2140.986 E(kin)=8817.125 temperature=500.929 | | Etotal =-10958.111 grad(E)=34.675 E(BOND)=2687.818 E(ANGL)=2396.091 | | E(DIHE)=1950.735 E(IMPR)=201.744 E(VDW )=610.318 E(ELEC)=-18904.421 | | E(HARM)=0.000 E(CDIH)=20.456 E(NCS )=0.000 E(NOE )=79.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=684.519 E(kin)=61.943 temperature=3.519 | | Etotal =668.475 grad(E)=0.720 E(BOND)=106.564 E(ANGL)=58.553 | | E(DIHE)=138.459 E(IMPR)=14.251 E(VDW )=118.148 E(ELEC)=414.025 | | E(HARM)=0.000 E(CDIH)=5.537 E(NCS )=0.000 E(NOE )=11.236 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 692163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2641.277 E(kin)=8752.170 temperature=497.239 | | Etotal =-11393.447 grad(E)=34.315 E(BOND)=2614.830 E(ANGL)=2405.435 | | E(DIHE)=1911.308 E(IMPR)=193.248 E(VDW )=519.839 E(ELEC)=-19130.271 | | E(HARM)=0.000 E(CDIH)=21.612 E(NCS )=0.000 E(NOE )=70.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2645.608 E(kin)=8793.397 temperature=499.581 | | Etotal =-11439.005 grad(E)=34.196 E(BOND)=2632.452 E(ANGL)=2360.014 | | E(DIHE)=1904.144 E(IMPR)=192.340 E(VDW )=484.869 E(ELEC)=-19102.620 | | E(HARM)=0.000 E(CDIH)=17.169 E(NCS )=0.000 E(NOE )=72.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.903 E(kin)=38.015 temperature=2.160 | | Etotal =38.897 grad(E)=0.183 E(BOND)=41.832 E(ANGL)=35.000 | | E(DIHE)=16.101 E(IMPR)=9.051 E(VDW )=74.559 E(ELEC)=100.839 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=6.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-2165.015 E(kin)=8815.995 temperature=500.865 | | Etotal =-10981.010 grad(E)=34.652 E(BOND)=2685.182 E(ANGL)=2394.373 | | E(DIHE)=1948.516 E(IMPR)=201.296 E(VDW )=604.345 E(ELEC)=-18913.859 | | E(HARM)=0.000 E(CDIH)=20.299 E(NCS )=0.000 E(NOE )=78.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=676.628 E(kin)=61.225 temperature=3.478 | | Etotal =660.409 grad(E)=0.711 E(BOND)=105.060 E(ANGL)=58.160 | | E(DIHE)=135.532 E(IMPR)=14.189 E(VDW )=119.468 E(ELEC)=406.841 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=11.133 | | 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 693984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2621.596 E(kin)=8768.251 temperature=498.152 | | Etotal =-11389.847 grad(E)=34.174 E(BOND)=2639.880 E(ANGL)=2478.680 | | E(DIHE)=1888.322 E(IMPR)=190.716 E(VDW )=430.823 E(ELEC)=-19117.255 | | E(HARM)=0.000 E(CDIH)=24.922 E(NCS )=0.000 E(NOE )=74.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2645.411 E(kin)=8798.228 temperature=499.855 | | Etotal =-11443.639 grad(E)=34.223 E(BOND)=2626.679 E(ANGL)=2399.626 | | E(DIHE)=1894.731 E(IMPR)=189.893 E(VDW )=465.066 E(ELEC)=-19120.750 | | E(HARM)=0.000 E(CDIH)=20.067 E(NCS )=0.000 E(NOE )=81.049 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.287 E(kin)=38.187 temperature=2.170 | | Etotal =46.488 grad(E)=0.219 E(BOND)=47.159 E(ANGL)=33.915 | | E(DIHE)=8.211 E(IMPR)=4.287 E(VDW )=16.723 E(ELEC)=55.588 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=12.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2186.851 E(kin)=8815.188 temperature=500.819 | | Etotal =-11002.039 grad(E)=34.632 E(BOND)=2682.523 E(ANGL)=2394.612 | | E(DIHE)=1946.071 E(IMPR)=200.778 E(VDW )=598.014 E(ELEC)=-18923.264 | | E(HARM)=0.000 E(CDIH)=20.289 E(NCS )=0.000 E(NOE )=78.939 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=668.627 E(kin)=60.482 temperature=3.436 | | Etotal =652.456 grad(E)=0.702 E(BOND)=103.853 E(ANGL)=57.291 | | E(DIHE)=132.900 E(IMPR)=14.094 E(VDW )=120.326 E(ELEC)=399.992 | | E(HARM)=0.000 E(CDIH)=5.515 E(NCS )=0.000 E(NOE )=11.183 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2541.961 E(kin)=8883.074 temperature=504.676 | | Etotal =-11425.035 grad(E)=34.352 E(BOND)=2700.170 E(ANGL)=2340.356 | | E(DIHE)=1883.470 E(IMPR)=195.187 E(VDW )=315.660 E(ELEC)=-18966.503 | | E(HARM)=0.000 E(CDIH)=19.438 E(NCS )=0.000 E(NOE )=87.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2612.306 E(kin)=8794.267 temperature=499.630 | | Etotal =-11406.573 grad(E)=34.314 E(BOND)=2633.784 E(ANGL)=2422.678 | | E(DIHE)=1891.833 E(IMPR)=200.324 E(VDW )=359.439 E(ELEC)=-19017.953 | | E(HARM)=0.000 E(CDIH)=19.657 E(NCS )=0.000 E(NOE )=83.665 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.270 E(kin)=55.331 temperature=3.144 | | Etotal =68.241 grad(E)=0.278 E(BOND)=53.633 E(ANGL)=35.398 | | E(DIHE)=15.740 E(IMPR)=5.016 E(VDW )=34.636 E(ELEC)=64.474 | | E(HARM)=0.000 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=7.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-2205.349 E(kin)=8814.278 temperature=500.767 | | Etotal =-11019.627 grad(E)=34.618 E(BOND)=2680.403 E(ANGL)=2395.832 | | E(DIHE)=1943.713 E(IMPR)=200.758 E(VDW )=587.641 E(ELEC)=-18927.381 | | E(HARM)=0.000 E(CDIH)=20.261 E(NCS )=0.000 E(NOE )=79.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=659.717 E(kin)=60.418 temperature=3.433 | | Etotal =643.583 grad(E)=0.692 E(BOND)=102.666 E(ANGL)=56.805 | | E(DIHE)=130.490 E(IMPR)=13.824 E(VDW )=127.546 E(ELEC)=391.907 | | E(HARM)=0.000 E(CDIH)=5.491 E(NCS )=0.000 E(NOE )=11.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 695064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2587.608 E(kin)=8794.452 temperature=499.641 | | Etotal =-11382.060 grad(E)=34.330 E(BOND)=2681.087 E(ANGL)=2364.383 | | E(DIHE)=1884.597 E(IMPR)=202.260 E(VDW )=411.918 E(ELEC)=-19038.592 | | E(HARM)=0.000 E(CDIH)=17.922 E(NCS )=0.000 E(NOE )=94.365 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2568.860 E(kin)=8804.473 temperature=500.210 | | Etotal =-11373.333 grad(E)=34.380 E(BOND)=2636.537 E(ANGL)=2419.625 | | E(DIHE)=1884.166 E(IMPR)=195.611 E(VDW )=347.666 E(ELEC)=-18965.507 | | E(HARM)=0.000 E(CDIH)=19.845 E(NCS )=0.000 E(NOE )=88.724 | | 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)=51.535 E(kin)=62.909 temperature=3.574 | | Etotal =75.828 grad(E)=0.252 E(BOND)=47.550 E(ANGL)=42.234 | | E(DIHE)=6.045 E(IMPR)=4.451 E(VDW )=43.398 E(ELEC)=57.682 | | E(HARM)=0.000 E(CDIH)=4.792 E(NCS )=0.000 E(NOE )=3.848 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2220.496 E(kin)=8813.869 temperature=500.744 | | Etotal =-11034.365 grad(E)=34.609 E(BOND)=2678.576 E(ANGL)=2396.823 | | E(DIHE)=1941.232 E(IMPR)=200.543 E(VDW )=577.642 E(ELEC)=-18928.969 | | E(HARM)=0.000 E(CDIH)=20.244 E(NCS )=0.000 E(NOE )=79.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=649.984 E(kin)=60.556 temperature=3.440 | | Etotal =634.173 grad(E)=0.681 E(BOND)=101.352 E(ANGL)=56.474 | | E(DIHE)=128.302 E(IMPR)=13.603 E(VDW )=134.045 E(ELEC)=383.911 | | E(HARM)=0.000 E(CDIH)=5.464 E(NCS )=0.000 E(NOE )=11.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694438 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2764.935 E(kin)=8754.384 temperature=497.365 | | Etotal =-11519.319 grad(E)=34.280 E(BOND)=2659.816 E(ANGL)=2335.293 | | E(DIHE)=1889.614 E(IMPR)=195.935 E(VDW )=331.146 E(ELEC)=-19008.653 | | E(HARM)=0.000 E(CDIH)=12.695 E(NCS )=0.000 E(NOE )=64.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2650.825 E(kin)=8821.976 temperature=501.205 | | Etotal =-11472.801 grad(E)=34.269 E(BOND)=2623.491 E(ANGL)=2351.439 | | E(DIHE)=1871.068 E(IMPR)=197.841 E(VDW )=383.673 E(ELEC)=-18994.063 | | E(HARM)=0.000 E(CDIH)=18.428 E(NCS )=0.000 E(NOE )=75.322 | | 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 50 steps ----------------------- | E(kin)+E(total)=54.289 E(kin)=40.052 temperature=2.276 | | Etotal =70.538 grad(E)=0.168 E(BOND)=44.000 E(ANGL)=33.137 | | E(DIHE)=12.914 E(IMPR)=6.479 E(VDW )=37.426 E(ELEC)=39.969 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=11.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-2237.709 E(kin)=8814.194 temperature=500.763 | | Etotal =-11051.903 grad(E)=34.595 E(BOND)=2676.372 E(ANGL)=2395.008 | | E(DIHE)=1938.425 E(IMPR)=200.435 E(VDW )=569.883 E(ELEC)=-18931.573 | | E(HARM)=0.000 E(CDIH)=20.171 E(NCS )=0.000 E(NOE )=79.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=642.502 E(kin)=59.892 temperature=3.403 | | Etotal =627.431 grad(E)=0.672 E(BOND)=100.276 E(ANGL)=56.433 | | E(DIHE)=126.485 E(IMPR)=13.401 E(VDW )=136.932 E(ELEC)=376.456 | | E(HARM)=0.000 E(CDIH)=5.454 E(NCS )=0.000 E(NOE )=11.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694854 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2587.238 E(kin)=8706.145 temperature=494.624 | | Etotal =-11293.383 grad(E)=34.844 E(BOND)=2653.732 E(ANGL)=2434.429 | | E(DIHE)=1854.974 E(IMPR)=213.942 E(VDW )=411.265 E(ELEC)=-18951.203 | | E(HARM)=0.000 E(CDIH)=13.888 E(NCS )=0.000 E(NOE )=75.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2699.758 E(kin)=8779.213 temperature=498.775 | | Etotal =-11478.971 grad(E)=34.204 E(BOND)=2618.722 E(ANGL)=2370.579 | | E(DIHE)=1862.969 E(IMPR)=209.000 E(VDW )=328.925 E(ELEC)=-18964.148 | | E(HARM)=0.000 E(CDIH)=20.524 E(NCS )=0.000 E(NOE )=74.458 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.719 E(kin)=51.782 temperature=2.942 | | Etotal =76.328 grad(E)=0.259 E(BOND)=45.363 E(ANGL)=40.609 | | E(DIHE)=11.850 E(IMPR)=4.341 E(VDW )=29.924 E(ELEC)=35.765 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=6.430 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-2255.480 E(kin)=8812.848 temperature=500.686 | | Etotal =-11068.328 grad(E)=34.580 E(BOND)=2674.155 E(ANGL)=2394.068 | | E(DIHE)=1935.523 E(IMPR)=200.765 E(VDW )=560.616 E(ELEC)=-18932.826 | | E(HARM)=0.000 E(CDIH)=20.185 E(NCS )=0.000 E(NOE )=79.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=636.329 E(kin)=59.979 temperature=3.408 | | Etotal =620.884 grad(E)=0.665 E(BOND)=99.351 E(ANGL)=56.105 | | E(DIHE)=124.897 E(IMPR)=13.271 E(VDW )=142.164 E(ELEC)=369.265 | | E(HARM)=0.000 E(CDIH)=5.504 E(NCS )=0.000 E(NOE )=11.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2620.205 E(kin)=8779.050 temperature=498.766 | | Etotal =-11399.255 grad(E)=34.608 E(BOND)=2688.360 E(ANGL)=2420.365 | | E(DIHE)=1863.957 E(IMPR)=210.096 E(VDW )=388.353 E(ELEC)=-19045.427 | | E(HARM)=0.000 E(CDIH)=14.796 E(NCS )=0.000 E(NOE )=60.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2590.371 E(kin)=8806.547 temperature=500.328 | | Etotal =-11396.918 grad(E)=34.322 E(BOND)=2637.248 E(ANGL)=2414.979 | | E(DIHE)=1860.457 E(IMPR)=205.652 E(VDW )=441.509 E(ELEC)=-19045.276 | | E(HARM)=0.000 E(CDIH)=19.758 E(NCS )=0.000 E(NOE )=68.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.686 E(kin)=58.220 temperature=3.308 | | Etotal =72.459 grad(E)=0.302 E(BOND)=52.508 E(ANGL)=33.155 | | E(DIHE)=5.738 E(IMPR)=6.543 E(VDW )=42.707 E(ELEC)=57.723 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=10.034 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2267.883 E(kin)=8812.615 temperature=500.673 | | Etotal =-11080.498 grad(E)=34.570 E(BOND)=2672.788 E(ANGL)=2394.843 | | E(DIHE)=1932.743 E(IMPR)=200.946 E(VDW )=556.204 E(ELEC)=-18936.991 | | E(HARM)=0.000 E(CDIH)=20.169 E(NCS )=0.000 E(NOE )=78.799 | | 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 1350 steps ----------------------- | E(kin)+E(total)=627.693 E(kin)=59.926 temperature=3.405 | | Etotal =612.589 grad(E)=0.657 E(BOND)=98.264 E(ANGL)=55.565 | | E(DIHE)=123.384 E(IMPR)=13.116 E(VDW )=141.548 E(ELEC)=363.154 | | E(HARM)=0.000 E(CDIH)=5.485 E(NCS )=0.000 E(NOE )=11.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694112 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2675.174 E(kin)=8722.064 temperature=495.528 | | Etotal =-11397.238 grad(E)=34.368 E(BOND)=2654.763 E(ANGL)=2462.595 | | E(DIHE)=1856.344 E(IMPR)=193.745 E(VDW )=539.275 E(ELEC)=-19197.632 | | E(HARM)=0.000 E(CDIH)=27.192 E(NCS )=0.000 E(NOE )=66.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2659.233 E(kin)=8804.933 temperature=500.236 | | Etotal =-11464.166 grad(E)=34.296 E(BOND)=2636.525 E(ANGL)=2361.752 | | E(DIHE)=1864.465 E(IMPR)=206.264 E(VDW )=431.003 E(ELEC)=-19062.831 | | E(HARM)=0.000 E(CDIH)=21.265 E(NCS )=0.000 E(NOE )=77.392 | | 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)=40.708 E(kin)=48.570 temperature=2.759 | | Etotal =60.064 grad(E)=0.262 E(BOND)=47.572 E(ANGL)=34.334 | | E(DIHE)=7.539 E(IMPR)=6.793 E(VDW )=58.044 E(ELEC)=82.232 | | E(HARM)=0.000 E(CDIH)=6.467 E(NCS )=0.000 E(NOE )=5.579 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-2281.860 E(kin)=8812.341 temperature=500.657 | | Etotal =-11094.201 grad(E)=34.561 E(BOND)=2671.493 E(ANGL)=2393.661 | | E(DIHE)=1930.305 E(IMPR)=201.136 E(VDW )=551.733 E(ELEC)=-18941.485 | | E(HARM)=0.000 E(CDIH)=20.208 E(NCS )=0.000 E(NOE )=78.749 | | 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 1400 steps ----------------------- | E(kin)+E(total)=620.694 E(kin)=59.575 temperature=3.385 | | Etotal =605.856 grad(E)=0.649 E(BOND)=97.144 E(ANGL)=55.290 | | E(DIHE)=121.830 E(IMPR)=12.981 E(VDW )=141.352 E(ELEC)=357.712 | | E(HARM)=0.000 E(CDIH)=5.527 E(NCS )=0.000 E(NOE )=10.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2611.783 E(kin)=8808.943 temperature=500.464 | | Etotal =-11420.726 grad(E)=34.618 E(BOND)=2644.477 E(ANGL)=2385.928 | | E(DIHE)=1874.732 E(IMPR)=216.458 E(VDW )=329.983 E(ELEC)=-18989.635 | | E(HARM)=0.000 E(CDIH)=20.110 E(NCS )=0.000 E(NOE )=97.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2646.172 E(kin)=8795.681 temperature=499.711 | | Etotal =-11441.852 grad(E)=34.401 E(BOND)=2644.910 E(ANGL)=2370.871 | | E(DIHE)=1856.665 E(IMPR)=204.606 E(VDW )=448.918 E(ELEC)=-19069.301 | | E(HARM)=0.000 E(CDIH)=16.897 E(NCS )=0.000 E(NOE )=84.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.567 E(kin)=42.059 temperature=2.389 | | Etotal =49.749 grad(E)=0.206 E(BOND)=44.757 E(ANGL)=30.634 | | E(DIHE)=10.531 E(IMPR)=8.010 E(VDW )=60.771 E(ELEC)=65.170 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=9.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2294.423 E(kin)=8811.766 temperature=500.625 | | Etotal =-11106.189 grad(E)=34.555 E(BOND)=2670.576 E(ANGL)=2392.875 | | E(DIHE)=1927.765 E(IMPR)=201.255 E(VDW )=548.188 E(ELEC)=-18945.892 | | E(HARM)=0.000 E(CDIH)=20.094 E(NCS )=0.000 E(NOE )=78.950 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=613.535 E(kin)=59.136 temperature=3.360 | | Etotal =598.760 grad(E)=0.639 E(BOND)=95.938 E(ANGL)=54.784 | | E(DIHE)=120.479 E(IMPR)=12.857 E(VDW )=140.608 E(ELEC)=352.471 | | E(HARM)=0.000 E(CDIH)=5.530 E(NCS )=0.000 E(NOE )=11.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2580.432 E(kin)=8783.362 temperature=499.011 | | Etotal =-11363.794 grad(E)=34.776 E(BOND)=2684.639 E(ANGL)=2384.625 | | E(DIHE)=1866.008 E(IMPR)=203.451 E(VDW )=444.704 E(ELEC)=-19043.651 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=80.305 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2593.482 E(kin)=8796.656 temperature=499.766 | | Etotal =-11390.139 grad(E)=34.510 E(BOND)=2669.772 E(ANGL)=2413.506 | | E(DIHE)=1868.850 E(IMPR)=202.087 E(VDW )=356.977 E(ELEC)=-18992.533 | | E(HARM)=0.000 E(CDIH)=19.647 E(NCS )=0.000 E(NOE )=71.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.185 E(kin)=24.678 temperature=1.402 | | Etotal =26.845 grad(E)=0.166 E(BOND)=44.060 E(ANGL)=37.101 | | E(DIHE)=4.682 E(IMPR)=5.054 E(VDW )=42.112 E(ELEC)=48.943 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=8.869 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-2304.391 E(kin)=8811.262 temperature=500.596 | | Etotal =-11115.654 grad(E)=34.554 E(BOND)=2670.549 E(ANGL)=2393.563 | | E(DIHE)=1925.801 E(IMPR)=201.283 E(VDW )=541.814 E(ELEC)=-18947.447 | | E(HARM)=0.000 E(CDIH)=20.079 E(NCS )=0.000 E(NOE )=78.704 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=605.612 E(kin)=58.379 temperature=3.317 | | Etotal =590.918 grad(E)=0.629 E(BOND)=94.668 E(ANGL)=54.413 | | E(DIHE)=118.928 E(IMPR)=12.676 E(VDW )=142.649 E(ELEC)=346.763 | | E(HARM)=0.000 E(CDIH)=5.467 E(NCS )=0.000 E(NOE )=11.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 691014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2554.642 E(kin)=8796.969 temperature=499.784 | | Etotal =-11351.611 grad(E)=34.533 E(BOND)=2611.406 E(ANGL)=2391.455 | | E(DIHE)=1876.668 E(IMPR)=211.646 E(VDW )=417.708 E(ELEC)=-18952.631 | | E(HARM)=0.000 E(CDIH)=20.765 E(NCS )=0.000 E(NOE )=71.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2576.274 E(kin)=8796.759 temperature=499.772 | | Etotal =-11373.034 grad(E)=34.571 E(BOND)=2665.081 E(ANGL)=2353.732 | | E(DIHE)=1860.674 E(IMPR)=200.229 E(VDW )=429.617 E(ELEC)=-18975.463 | | E(HARM)=0.000 E(CDIH)=18.700 E(NCS )=0.000 E(NOE )=74.396 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.593 E(kin)=35.432 temperature=2.013 | | Etotal =41.594 grad(E)=0.258 E(BOND)=47.281 E(ANGL)=24.172 | | E(DIHE)=5.943 E(IMPR)=3.460 E(VDW )=37.482 E(ELEC)=36.917 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=8.050 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-2313.162 E(kin)=8810.795 temperature=500.569 | | Etotal =-11123.956 grad(E)=34.554 E(BOND)=2670.373 E(ANGL)=2392.278 | | E(DIHE)=1923.700 E(IMPR)=201.249 E(VDW )=538.195 E(ELEC)=-18948.351 | | E(HARM)=0.000 E(CDIH)=20.035 E(NCS )=0.000 E(NOE )=78.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=597.708 E(kin)=57.838 temperature=3.286 | | Etotal =583.133 grad(E)=0.621 E(BOND)=93.520 E(ANGL)=54.163 | | E(DIHE)=117.563 E(IMPR)=12.487 E(VDW )=141.883 E(ELEC)=341.224 | | E(HARM)=0.000 E(CDIH)=5.459 E(NCS )=0.000 E(NOE )=10.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 689536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2498.960 E(kin)=8837.802 temperature=502.104 | | Etotal =-11336.761 grad(E)=34.747 E(BOND)=2700.337 E(ANGL)=2295.844 | | E(DIHE)=1853.912 E(IMPR)=203.157 E(VDW )=417.250 E(ELEC)=-18892.695 | | E(HARM)=0.000 E(CDIH)=7.409 E(NCS )=0.000 E(NOE )=78.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2466.647 E(kin)=8796.147 temperature=499.737 | | Etotal =-11262.794 grad(E)=34.748 E(BOND)=2686.116 E(ANGL)=2335.215 | | E(DIHE)=1870.818 E(IMPR)=204.695 E(VDW )=370.833 E(ELEC)=-18831.371 | | E(HARM)=0.000 E(CDIH)=18.135 E(NCS )=0.000 E(NOE )=82.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.729 E(kin)=55.139 temperature=3.133 | | Etotal =74.774 grad(E)=0.250 E(BOND)=40.236 E(ANGL)=29.400 | | E(DIHE)=10.284 E(IMPR)=7.251 E(VDW )=30.606 E(ELEC)=60.842 | | E(HARM)=0.000 E(CDIH)=6.092 E(NCS )=0.000 E(NOE )=8.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-2317.958 E(kin)=8810.337 temperature=500.543 | | Etotal =-11128.295 grad(E)=34.560 E(BOND)=2670.865 E(ANGL)=2390.495 | | E(DIHE)=1922.048 E(IMPR)=201.357 E(VDW )=532.965 E(ELEC)=-18944.695 | | E(HARM)=0.000 E(CDIH)=19.975 E(NCS )=0.000 E(NOE )=78.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=589.001 E(kin)=57.812 temperature=3.284 | | Etotal =574.610 grad(E)=0.614 E(BOND)=92.362 E(ANGL)=54.476 | | E(DIHE)=116.091 E(IMPR)=12.371 E(VDW )=142.754 E(ELEC)=336.639 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=10.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687403 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685427 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2457.453 E(kin)=8785.888 temperature=499.154 | | Etotal =-11243.340 grad(E)=34.840 E(BOND)=2635.893 E(ANGL)=2403.721 | | E(DIHE)=1829.675 E(IMPR)=206.990 E(VDW )=437.868 E(ELEC)=-18843.808 | | E(HARM)=0.000 E(CDIH)=15.476 E(NCS )=0.000 E(NOE )=70.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2519.178 E(kin)=8793.813 temperature=499.605 | | Etotal =-11312.991 grad(E)=34.770 E(BOND)=2684.906 E(ANGL)=2365.075 | | E(DIHE)=1843.312 E(IMPR)=204.937 E(VDW )=377.146 E(ELEC)=-18885.751 | | E(HARM)=0.000 E(CDIH)=18.612 E(NCS )=0.000 E(NOE )=78.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.039 E(kin)=44.376 temperature=2.521 | | Etotal =58.057 grad(E)=0.158 E(BOND)=47.308 E(ANGL)=32.712 | | E(DIHE)=9.579 E(IMPR)=3.099 E(VDW )=36.466 E(ELEC)=25.454 | | E(HARM)=0.000 E(CDIH)=4.759 E(NCS )=0.000 E(NOE )=4.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-2324.056 E(kin)=8809.836 temperature=500.515 | | Etotal =-11133.892 grad(E)=34.567 E(BOND)=2671.291 E(ANGL)=2389.724 | | E(DIHE)=1919.662 E(IMPR)=201.465 E(VDW )=528.243 E(ELEC)=-18942.909 | | E(HARM)=0.000 E(CDIH)=19.934 E(NCS )=0.000 E(NOE )=78.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=581.067 E(kin)=57.521 temperature=3.268 | | Etotal =566.812 grad(E)=0.606 E(BOND)=91.356 E(ANGL)=54.121 | | E(DIHE)=115.125 E(IMPR)=12.210 E(VDW )=143.231 E(ELEC)=331.682 | | E(HARM)=0.000 E(CDIH)=5.474 E(NCS )=0.000 E(NOE )=10.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683313 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2507.679 E(kin)=8863.946 temperature=503.589 | | Etotal =-11371.625 grad(E)=34.661 E(BOND)=2610.847 E(ANGL)=2333.431 | | E(DIHE)=1858.804 E(IMPR)=193.449 E(VDW )=319.222 E(ELEC)=-18770.968 | | E(HARM)=0.000 E(CDIH)=20.043 E(NCS )=0.000 E(NOE )=63.548 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2448.094 E(kin)=8809.168 temperature=500.477 | | Etotal =-11257.262 grad(E)=34.817 E(BOND)=2677.593 E(ANGL)=2373.632 | | E(DIHE)=1852.804 E(IMPR)=197.480 E(VDW )=359.763 E(ELEC)=-18809.177 | | E(HARM)=0.000 E(CDIH)=16.414 E(NCS )=0.000 E(NOE )=74.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.343 E(kin)=40.084 temperature=2.277 | | Etotal =47.449 grad(E)=0.150 E(BOND)=37.250 E(ANGL)=31.780 | | E(DIHE)=13.972 E(IMPR)=8.720 E(VDW )=26.836 E(ELEC)=43.308 | | E(HARM)=0.000 E(CDIH)=3.629 E(NCS )=0.000 E(NOE )=3.546 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-2327.704 E(kin)=8809.816 temperature=500.514 | | Etotal =-11137.520 grad(E)=34.574 E(BOND)=2671.476 E(ANGL)=2389.251 | | E(DIHE)=1917.696 E(IMPR)=201.348 E(VDW )=523.287 E(ELEC)=-18938.976 | | E(HARM)=0.000 E(CDIH)=19.830 E(NCS )=0.000 E(NOE )=78.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=572.851 E(kin)=57.084 temperature=3.243 | | Etotal =558.862 grad(E)=0.599 E(BOND)=90.235 E(ANGL)=53.666 | | E(DIHE)=114.006 E(IMPR)=12.140 E(VDW )=144.025 E(ELEC)=327.633 | | E(HARM)=0.000 E(CDIH)=5.462 E(NCS )=0.000 E(NOE )=10.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681270 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2416.902 E(kin)=8824.065 temperature=501.323 | | Etotal =-11240.967 grad(E)=34.716 E(BOND)=2631.303 E(ANGL)=2378.862 | | E(DIHE)=1863.683 E(IMPR)=192.594 E(VDW )=364.915 E(ELEC)=-18749.643 | | E(HARM)=0.000 E(CDIH)=18.203 E(NCS )=0.000 E(NOE )=59.116 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2500.420 E(kin)=8788.467 temperature=499.301 | | Etotal =-11288.887 grad(E)=34.762 E(BOND)=2679.947 E(ANGL)=2344.057 | | E(DIHE)=1871.532 E(IMPR)=195.127 E(VDW )=373.530 E(ELEC)=-18841.034 | | E(HARM)=0.000 E(CDIH)=17.555 E(NCS )=0.000 E(NOE )=70.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.910 E(kin)=47.485 temperature=2.698 | | Etotal =61.740 grad(E)=0.180 E(BOND)=45.716 E(ANGL)=32.397 | | E(DIHE)=9.198 E(IMPR)=4.438 E(VDW )=23.425 E(ELEC)=49.714 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=4.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2332.639 E(kin)=8809.206 temperature=500.479 | | Etotal =-11141.845 grad(E)=34.579 E(BOND)=2671.718 E(ANGL)=2387.960 | | E(DIHE)=1916.377 E(IMPR)=201.170 E(VDW )=519.009 E(ELEC)=-18936.177 | | E(HARM)=0.000 E(CDIH)=19.765 E(NCS )=0.000 E(NOE )=78.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=565.374 E(kin)=56.944 temperature=3.235 | | Etotal =551.496 grad(E)=0.592 E(BOND)=89.283 E(ANGL)=53.707 | | E(DIHE)=112.639 E(IMPR)=12.034 E(VDW )=144.183 E(ELEC)=323.439 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=10.644 | | 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 680859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2386.917 E(kin)=8839.845 temperature=502.220 | | Etotal =-11226.762 grad(E)=34.518 E(BOND)=2627.070 E(ANGL)=2453.791 | | E(DIHE)=1856.953 E(IMPR)=181.182 E(VDW )=308.734 E(ELEC)=-18750.633 | | E(HARM)=0.000 E(CDIH)=20.777 E(NCS )=0.000 E(NOE )=75.363 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2372.843 E(kin)=8797.493 temperature=499.814 | | Etotal =-11170.336 grad(E)=34.832 E(BOND)=2685.672 E(ANGL)=2383.957 | | E(DIHE)=1862.032 E(IMPR)=191.982 E(VDW )=344.017 E(ELEC)=-18737.117 | | E(HARM)=0.000 E(CDIH)=21.272 E(NCS )=0.000 E(NOE )=77.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.083 E(kin)=37.264 temperature=2.117 | | Etotal =46.662 grad(E)=0.220 E(BOND)=35.455 E(ANGL)=38.494 | | E(DIHE)=14.393 E(IMPR)=5.767 E(VDW )=28.694 E(ELEC)=30.205 | | E(HARM)=0.000 E(CDIH)=5.712 E(NCS )=0.000 E(NOE )=11.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2333.755 E(kin)=8808.881 temperature=500.461 | | Etotal =-11142.636 grad(E)=34.586 E(BOND)=2672.106 E(ANGL)=2387.849 | | E(DIHE)=1914.867 E(IMPR)=200.915 E(VDW )=514.148 E(ELEC)=-18930.648 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=78.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=557.534 E(kin)=56.522 temperature=3.211 | | Etotal =543.858 grad(E)=0.586 E(BOND)=88.262 E(ANGL)=53.347 | | E(DIHE)=111.448 E(IMPR)=12.000 E(VDW )=145.124 E(ELEC)=320.628 | | E(HARM)=0.000 E(CDIH)=5.478 E(NCS )=0.000 E(NOE )=10.679 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679001 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2462.786 E(kin)=8825.315 temperature=501.394 | | Etotal =-11288.101 grad(E)=34.373 E(BOND)=2620.668 E(ANGL)=2407.483 | | E(DIHE)=1827.505 E(IMPR)=204.914 E(VDW )=362.303 E(ELEC)=-18815.601 | | E(HARM)=0.000 E(CDIH)=15.345 E(NCS )=0.000 E(NOE )=89.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2451.757 E(kin)=8809.871 temperature=500.517 | | Etotal =-11261.628 grad(E)=34.677 E(BOND)=2674.653 E(ANGL)=2386.352 | | E(DIHE)=1845.445 E(IMPR)=197.327 E(VDW )=344.804 E(ELEC)=-18807.650 | | E(HARM)=0.000 E(CDIH)=18.723 E(NCS )=0.000 E(NOE )=78.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.455 E(kin)=33.007 temperature=1.875 | | Etotal =35.367 grad(E)=0.179 E(BOND)=41.468 E(ANGL)=33.656 | | E(DIHE)=9.454 E(IMPR)=7.762 E(VDW )=19.064 E(ELEC)=25.719 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=7.201 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2336.945 E(kin)=8808.908 temperature=500.462 | | Etotal =-11145.852 grad(E)=34.589 E(BOND)=2672.174 E(ANGL)=2387.808 | | E(DIHE)=1912.991 E(IMPR)=200.818 E(VDW )=509.571 E(ELEC)=-18927.324 | | E(HARM)=0.000 E(CDIH)=19.778 E(NCS )=0.000 E(NOE )=78.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=550.301 E(kin)=56.017 temperature=3.183 | | Etotal =536.837 grad(E)=0.579 E(BOND)=87.329 E(ANGL)=52.912 | | E(DIHE)=110.517 E(IMPR)=11.919 E(VDW )=145.794 E(ELEC)=316.922 | | E(HARM)=0.000 E(CDIH)=5.458 E(NCS )=0.000 E(NOE )=10.600 | | 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 678657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2472.739 E(kin)=8791.981 temperature=499.501 | | Etotal =-11264.721 grad(E)=34.491 E(BOND)=2610.279 E(ANGL)=2385.156 | | E(DIHE)=1881.968 E(IMPR)=198.412 E(VDW )=374.131 E(ELEC)=-18814.784 | | E(HARM)=0.000 E(CDIH)=28.496 E(NCS )=0.000 E(NOE )=71.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2419.555 E(kin)=8801.097 temperature=500.018 | | Etotal =-11220.652 grad(E)=34.733 E(BOND)=2677.256 E(ANGL)=2375.538 | | E(DIHE)=1862.971 E(IMPR)=188.755 E(VDW )=392.933 E(ELEC)=-18814.107 | | E(HARM)=0.000 E(CDIH)=20.198 E(NCS )=0.000 E(NOE )=75.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.158 E(kin)=39.616 temperature=2.251 | | Etotal =44.174 grad(E)=0.197 E(BOND)=46.520 E(ANGL)=56.037 | | E(DIHE)=23.224 E(IMPR)=10.453 E(VDW )=11.174 E(ELEC)=40.207 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=6.392 | | 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 1900 steps ----------------------------- | E(kin)+E(total)=-2339.119 E(kin)=8808.702 temperature=500.451 | | Etotal =-11147.821 grad(E)=34.593 E(BOND)=2672.308 E(ANGL)=2387.485 | | E(DIHE)=1911.674 E(IMPR)=200.501 E(VDW )=506.502 E(ELEC)=-18924.344 | | E(HARM)=0.000 E(CDIH)=19.789 E(NCS )=0.000 E(NOE )=78.264 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=543.187 E(kin)=55.661 temperature=3.162 | | Etotal =529.910 grad(E)=0.573 E(BOND)=86.506 E(ANGL)=53.033 | | E(DIHE)=109.412 E(IMPR)=12.039 E(VDW )=145.080 E(ELEC)=313.317 | | E(HARM)=0.000 E(CDIH)=5.446 E(NCS )=0.000 E(NOE )=10.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 677303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676360 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2333.947 E(kin)=8793.685 temperature=499.597 | | Etotal =-11127.631 grad(E)=34.835 E(BOND)=2670.349 E(ANGL)=2350.968 | | E(DIHE)=1858.910 E(IMPR)=192.062 E(VDW )=313.966 E(ELEC)=-18614.039 | | E(HARM)=0.000 E(CDIH)=32.447 E(NCS )=0.000 E(NOE )=67.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2438.684 E(kin)=8784.496 temperature=499.075 | | Etotal =-11223.180 grad(E)=34.658 E(BOND)=2672.636 E(ANGL)=2366.145 | | E(DIHE)=1875.363 E(IMPR)=188.532 E(VDW )=317.213 E(ELEC)=-18735.227 | | E(HARM)=0.000 E(CDIH)=20.384 E(NCS )=0.000 E(NOE )=71.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.914 E(kin)=39.308 temperature=2.233 | | Etotal =65.704 grad(E)=0.145 E(BOND)=44.483 E(ANGL)=35.438 | | E(DIHE)=12.724 E(IMPR)=5.686 E(VDW )=18.865 E(ELEC)=80.545 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=6.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-2341.672 E(kin)=8808.082 temperature=500.415 | | Etotal =-11149.753 grad(E)=34.594 E(BOND)=2672.317 E(ANGL)=2386.938 | | E(DIHE)=1910.743 E(IMPR)=200.194 E(VDW )=501.648 E(ELEC)=-18919.495 | | E(HARM)=0.000 E(CDIH)=19.804 E(NCS )=0.000 E(NOE )=78.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=536.453 E(kin)=55.435 temperature=3.149 | | Etotal =523.314 grad(E)=0.566 E(BOND)=85.686 E(ANGL)=52.763 | | E(DIHE)=108.171 E(IMPR)=12.067 E(VDW )=146.331 E(ELEC)=310.983 | | E(HARM)=0.000 E(CDIH)=5.424 E(NCS )=0.000 E(NOE )=10.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676198 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2381.142 E(kin)=8789.683 temperature=499.370 | | Etotal =-11170.825 grad(E)=34.502 E(BOND)=2643.302 E(ANGL)=2403.770 | | E(DIHE)=1862.526 E(IMPR)=199.086 E(VDW )=301.880 E(ELEC)=-18684.907 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=89.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2342.917 E(kin)=8806.334 temperature=500.316 | | Etotal =-11149.251 grad(E)=34.680 E(BOND)=2670.345 E(ANGL)=2409.494 | | E(DIHE)=1855.251 E(IMPR)=197.887 E(VDW )=273.604 E(ELEC)=-18648.265 | | E(HARM)=0.000 E(CDIH)=20.752 E(NCS )=0.000 E(NOE )=71.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.807 E(kin)=43.685 temperature=2.482 | | Etotal =45.707 grad(E)=0.186 E(BOND)=40.739 E(ANGL)=51.814 | | E(DIHE)=5.697 E(IMPR)=3.477 E(VDW )=39.367 E(ELEC)=33.067 | | E(HARM)=0.000 E(CDIH)=5.696 E(NCS )=0.000 E(NOE )=6.873 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2341.703 E(kin)=8808.038 temperature=500.413 | | Etotal =-11149.741 grad(E)=34.596 E(BOND)=2672.267 E(ANGL)=2387.502 | | E(DIHE)=1909.356 E(IMPR)=200.136 E(VDW )=495.947 E(ELEC)=-18912.714 | | E(HARM)=0.000 E(CDIH)=19.828 E(NCS )=0.000 E(NOE )=77.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=529.714 E(kin)=55.172 temperature=3.135 | | Etotal =516.781 grad(E)=0.560 E(BOND)=84.854 E(ANGL)=52.857 | | E(DIHE)=107.165 E(IMPR)=11.934 E(VDW )=148.943 E(ELEC)=310.021 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=10.453 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 5905 SELRPN: 0 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.03177 -0.02004 -0.00359 ang. mom. [amu A/ps] :-110323.09172-495708.98486 510851.88160 kin. ener. [Kcal/mol] : 0.50245 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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 14993 exclusions, 5050 interactions(1-4) and 9943 GB exclusions NBONDS: found 676253 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)=-1097.199 E(kin)=8736.444 temperature=496.345 | | Etotal =-9833.643 grad(E)=34.036 E(BOND)=2596.748 E(ANGL)=2466.189 | | E(DIHE)=3104.209 E(IMPR)=278.720 E(VDW )=301.880 E(ELEC)=-18684.907 | | E(HARM)=0.000 E(CDIH)=14.277 E(NCS )=0.000 E(NOE )=89.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676384 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676821 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1132.888 E(kin)=8908.761 temperature=506.135 | | Etotal =-10041.649 grad(E)=34.850 E(BOND)=2753.111 E(ANGL)=2345.494 | | E(DIHE)=2944.995 E(IMPR)=245.195 E(VDW )=322.385 E(ELEC)=-18752.953 | | E(HARM)=0.000 E(CDIH)=20.526 E(NCS )=0.000 E(NOE )=79.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1044.541 E(kin)=8811.627 temperature=500.617 | | Etotal =-9856.168 grad(E)=35.266 E(BOND)=2758.521 E(ANGL)=2429.930 | | E(DIHE)=2985.350 E(IMPR)=246.319 E(VDW )=360.318 E(ELEC)=-18730.574 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=75.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.689 E(kin)=87.253 temperature=4.957 | | Etotal =104.503 grad(E)=0.558 E(BOND)=56.529 E(ANGL)=49.355 | | E(DIHE)=45.639 E(IMPR)=9.552 E(VDW )=34.689 E(ELEC)=24.669 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=6.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 676694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1185.020 E(kin)=8898.733 temperature=505.565 | | Etotal =-10083.753 grad(E)=34.942 E(BOND)=2676.209 E(ANGL)=2388.154 | | E(DIHE)=2930.795 E(IMPR)=217.790 E(VDW )=402.249 E(ELEC)=-18795.947 | | E(HARM)=0.000 E(CDIH)=14.745 E(NCS )=0.000 E(NOE )=82.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1188.538 E(kin)=8807.389 temperature=500.376 | | Etotal =-9995.926 grad(E)=35.114 E(BOND)=2744.642 E(ANGL)=2389.283 | | E(DIHE)=2949.648 E(IMPR)=236.474 E(VDW )=337.642 E(ELEC)=-18755.929 | | E(HARM)=0.000 E(CDIH)=21.347 E(NCS )=0.000 E(NOE )=80.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.617 E(kin)=44.020 temperature=2.501 | | Etotal =42.890 grad(E)=0.225 E(BOND)=47.910 E(ANGL)=42.967 | | E(DIHE)=12.356 E(IMPR)=9.503 E(VDW )=56.073 E(ELEC)=49.620 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=10.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1116.539 E(kin)=8809.508 temperature=500.496 | | Etotal =-9926.047 grad(E)=35.190 E(BOND)=2751.582 E(ANGL)=2409.606 | | E(DIHE)=2967.499 E(IMPR)=241.397 E(VDW )=348.980 E(ELEC)=-18743.251 | | E(HARM)=0.000 E(CDIH)=19.893 E(NCS )=0.000 E(NOE )=78.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=80.180 E(kin)=69.137 temperature=3.928 | | Etotal =106.129 grad(E)=0.432 E(BOND)=52.855 E(ANGL)=50.538 | | E(DIHE)=37.900 E(IMPR)=10.724 E(VDW )=47.982 E(ELEC)=41.183 | | E(HARM)=0.000 E(CDIH)=4.662 E(NCS )=0.000 E(NOE )=8.967 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679052 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1228.613 E(kin)=8813.847 temperature=500.743 | | Etotal =-10042.460 grad(E)=34.987 E(BOND)=2736.278 E(ANGL)=2363.150 | | E(DIHE)=2921.811 E(IMPR)=229.618 E(VDW )=374.304 E(ELEC)=-18775.728 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=95.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1212.315 E(kin)=8804.737 temperature=500.225 | | Etotal =-10017.051 grad(E)=35.125 E(BOND)=2754.820 E(ANGL)=2404.100 | | E(DIHE)=2914.828 E(IMPR)=230.239 E(VDW )=385.600 E(ELEC)=-18803.046 | | E(HARM)=0.000 E(CDIH)=17.495 E(NCS )=0.000 E(NOE )=78.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.648 E(kin)=51.699 temperature=2.937 | | Etotal =53.640 grad(E)=0.242 E(BOND)=47.640 E(ANGL)=34.460 | | E(DIHE)=15.762 E(IMPR)=10.486 E(VDW )=22.749 E(ELEC)=53.700 | | E(HARM)=0.000 E(CDIH)=5.077 E(NCS )=0.000 E(NOE )=7.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1148.464 E(kin)=8807.918 temperature=500.406 | | Etotal =-9956.382 grad(E)=35.168 E(BOND)=2752.661 E(ANGL)=2407.771 | | E(DIHE)=2949.942 E(IMPR)=237.677 E(VDW )=361.187 E(ELEC)=-18763.183 | | E(HARM)=0.000 E(CDIH)=19.094 E(NCS )=0.000 E(NOE )=78.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=80.689 E(kin)=63.895 temperature=3.630 | | Etotal =101.530 grad(E)=0.381 E(BOND)=51.198 E(ANGL)=45.883 | | E(DIHE)=40.706 E(IMPR)=11.874 E(VDW )=44.781 E(ELEC)=53.726 | | E(HARM)=0.000 E(CDIH)=4.935 E(NCS )=0.000 E(NOE )=8.657 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 679231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679938 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1355.911 E(kin)=8855.122 temperature=503.088 | | Etotal =-10211.032 grad(E)=34.666 E(BOND)=2708.679 E(ANGL)=2263.682 | | E(DIHE)=2899.085 E(IMPR)=230.042 E(VDW )=431.874 E(ELEC)=-18850.759 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=86.033 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1275.858 E(kin)=8817.067 temperature=500.926 | | Etotal =-10092.925 grad(E)=35.081 E(BOND)=2741.010 E(ANGL)=2395.176 | | E(DIHE)=2900.635 E(IMPR)=226.773 E(VDW )=400.490 E(ELEC)=-18864.620 | | E(HARM)=0.000 E(CDIH)=23.443 E(NCS )=0.000 E(NOE )=84.168 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.680 E(kin)=57.604 temperature=3.273 | | Etotal =74.660 grad(E)=0.382 E(BOND)=47.289 E(ANGL)=45.672 | | E(DIHE)=16.013 E(IMPR)=8.217 E(VDW )=31.090 E(ELEC)=29.717 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=9.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1180.313 E(kin)=8810.205 temperature=500.536 | | Etotal =-9990.518 grad(E)=35.146 E(BOND)=2749.748 E(ANGL)=2404.622 | | E(DIHE)=2937.615 E(IMPR)=234.951 E(VDW )=371.013 E(ELEC)=-18788.542 | | E(HARM)=0.000 E(CDIH)=20.181 E(NCS )=0.000 E(NOE )=79.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=91.435 E(kin)=62.507 temperature=3.551 | | Etotal =112.341 grad(E)=0.383 E(BOND)=50.502 E(ANGL)=46.154 | | E(DIHE)=41.984 E(IMPR)=12.038 E(VDW )=45.115 E(ELEC)=65.688 | | E(HARM)=0.000 E(CDIH)=5.101 E(NCS )=0.000 E(NOE )=9.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.00982 0.06006 -0.01440 ang. mom. [amu A/ps] : 27988.05939 71563.83561-217178.51151 kin. ener. [Kcal/mol] : 1.37972 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-1649.458 E(kin)=8460.708 temperature=480.680 | | Etotal =-10110.166 grad(E)=34.192 E(BOND)=2659.165 E(ANGL)=2322.046 | | E(DIHE)=2899.085 E(IMPR)=322.059 E(VDW )=431.874 E(ELEC)=-18850.759 | | E(HARM)=0.000 E(CDIH)=20.330 E(NCS )=0.000 E(NOE )=86.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679382 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2079.471 E(kin)=8435.758 temperature=479.262 | | Etotal =-10515.230 grad(E)=34.452 E(BOND)=2691.570 E(ANGL)=2226.548 | | E(DIHE)=2911.290 E(IMPR)=258.599 E(VDW )=305.015 E(ELEC)=-18999.138 | | E(HARM)=0.000 E(CDIH)=14.975 E(NCS )=0.000 E(NOE )=75.911 | | 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)=-1873.658 E(kin)=8414.552 temperature=478.058 | | Etotal =-10288.210 grad(E)=34.780 E(BOND)=2690.107 E(ANGL)=2330.860 | | E(DIHE)=2904.401 E(IMPR)=277.474 E(VDW )=346.674 E(ELEC)=-18936.536 | | E(HARM)=0.000 E(CDIH)=18.581 E(NCS )=0.000 E(NOE )=80.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.874 E(kin)=74.084 temperature=4.209 | | Etotal =148.337 grad(E)=0.654 E(BOND)=38.718 E(ANGL)=69.041 | | E(DIHE)=14.811 E(IMPR)=22.735 E(VDW )=48.666 E(ELEC)=33.387 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=9.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 679129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2123.892 E(kin)=8326.783 temperature=473.071 | | Etotal =-10450.675 grad(E)=34.793 E(BOND)=2610.627 E(ANGL)=2392.427 | | E(DIHE)=2927.115 E(IMPR)=249.637 E(VDW )=318.664 E(ELEC)=-19039.898 | | E(HARM)=0.000 E(CDIH)=15.401 E(NCS )=0.000 E(NOE )=75.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2137.944 E(kin)=8365.626 temperature=475.278 | | Etotal =-10503.570 grad(E)=34.472 E(BOND)=2653.426 E(ANGL)=2312.221 | | E(DIHE)=2910.607 E(IMPR)=259.397 E(VDW )=368.805 E(ELEC)=-19113.987 | | E(HARM)=0.000 E(CDIH)=22.008 E(NCS )=0.000 E(NOE )=83.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.336 E(kin)=84.772 temperature=4.816 | | Etotal =91.420 grad(E)=0.689 E(BOND)=49.311 E(ANGL)=75.454 | | E(DIHE)=9.777 E(IMPR)=8.524 E(VDW )=49.596 E(ELEC)=68.259 | | E(HARM)=0.000 E(CDIH)=3.719 E(NCS )=0.000 E(NOE )=8.005 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2005.801 E(kin)=8390.089 temperature=476.668 | | Etotal =-10395.890 grad(E)=34.626 E(BOND)=2671.767 E(ANGL)=2321.541 | | E(DIHE)=2907.504 E(IMPR)=268.436 E(VDW )=357.739 E(ELEC)=-19025.262 | | E(HARM)=0.000 E(CDIH)=20.295 E(NCS )=0.000 E(NOE )=82.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.479 E(kin)=83.282 temperature=4.731 | | Etotal =163.633 grad(E)=0.689 E(BOND)=47.976 E(ANGL)=72.916 | | E(DIHE)=12.927 E(IMPR)=19.403 E(VDW )=50.364 E(ELEC)=103.726 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=8.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 678348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2190.813 E(kin)=8240.870 temperature=468.190 | | Etotal =-10431.682 grad(E)=35.024 E(BOND)=2655.539 E(ANGL)=2438.968 | | E(DIHE)=2909.897 E(IMPR)=254.906 E(VDW )=348.971 E(ELEC)=-19132.502 | | E(HARM)=0.000 E(CDIH)=16.821 E(NCS )=0.000 E(NOE )=75.717 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2081.929 E(kin)=8369.615 temperature=475.505 | | Etotal =-10451.545 grad(E)=34.442 E(BOND)=2645.371 E(ANGL)=2326.464 | | E(DIHE)=2927.351 E(IMPR)=268.230 E(VDW )=384.487 E(ELEC)=-19099.876 | | E(HARM)=0.000 E(CDIH)=18.227 E(NCS )=0.000 E(NOE )=78.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=70.873 E(kin)=84.826 temperature=4.819 | | Etotal =115.420 grad(E)=0.601 E(BOND)=46.600 E(ANGL)=66.972 | | E(DIHE)=10.045 E(IMPR)=8.811 E(VDW )=25.399 E(ELEC)=61.284 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=5.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2031.177 E(kin)=8383.265 temperature=476.280 | | Etotal =-10414.442 grad(E)=34.565 E(BOND)=2662.968 E(ANGL)=2323.182 | | E(DIHE)=2914.120 E(IMPR)=268.367 E(VDW )=366.655 E(ELEC)=-19050.133 | | E(HARM)=0.000 E(CDIH)=19.605 E(NCS )=0.000 E(NOE )=80.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.394 E(kin)=84.353 temperature=4.792 | | Etotal =151.590 grad(E)=0.667 E(BOND)=49.124 E(ANGL)=71.028 | | E(DIHE)=15.250 E(IMPR)=16.639 E(VDW )=45.442 E(ELEC)=98.295 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=8.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2189.534 E(kin)=8342.817 temperature=473.982 | | Etotal =-10532.351 grad(E)=34.719 E(BOND)=2579.541 E(ANGL)=2365.852 | | E(DIHE)=2913.117 E(IMPR)=252.411 E(VDW )=442.423 E(ELEC)=-19172.176 | | E(HARM)=0.000 E(CDIH)=26.644 E(NCS )=0.000 E(NOE )=59.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2133.242 E(kin)=8363.022 temperature=475.130 | | Etotal =-10496.264 grad(E)=34.357 E(BOND)=2643.989 E(ANGL)=2341.137 | | E(DIHE)=2924.707 E(IMPR)=257.238 E(VDW )=408.305 E(ELEC)=-19161.082 | | E(HARM)=0.000 E(CDIH)=19.457 E(NCS )=0.000 E(NOE )=69.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.636 E(kin)=73.898 temperature=4.198 | | Etotal =87.943 grad(E)=0.593 E(BOND)=42.618 E(ANGL)=56.286 | | E(DIHE)=10.839 E(IMPR)=6.174 E(VDW )=28.560 E(ELEC)=64.565 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=9.952 | | 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)=-2056.693 E(kin)=8378.204 temperature=475.993 | | Etotal =-10434.897 grad(E)=34.513 E(BOND)=2658.223 E(ANGL)=2327.671 | | E(DIHE)=2916.767 E(IMPR)=265.585 E(VDW )=377.068 E(ELEC)=-19077.870 | | E(HARM)=0.000 E(CDIH)=19.568 E(NCS )=0.000 E(NOE )=78.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.369 E(kin)=82.333 temperature=4.678 | | Etotal =142.910 grad(E)=0.655 E(BOND)=48.285 E(ANGL)=68.090 | | E(DIHE)=14.994 E(IMPR)=15.505 E(VDW )=45.584 E(ELEC)=102.940 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=9.882 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.03847 -0.00577 -0.00228 ang. mom. [amu A/ps] :-207502.37949 477410.85867 -89102.29973 kin. ener. [Kcal/mol] : 0.53585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-2472.183 E(kin)=7942.979 temperature=451.266 | | Etotal =-10415.162 grad(E)=34.343 E(BOND)=2532.900 E(ANGL)=2428.718 | | E(DIHE)=2913.117 E(IMPR)=353.375 E(VDW )=442.423 E(ELEC)=-19172.176 | | E(HARM)=0.000 E(CDIH)=26.644 E(NCS )=0.000 E(NOE )=59.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 680596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3063.317 E(kin)=7900.776 temperature=448.868 | | Etotal =-10964.093 grad(E)=33.905 E(BOND)=2570.703 E(ANGL)=2317.172 | | E(DIHE)=2907.417 E(IMPR)=283.957 E(VDW )=523.702 E(ELEC)=-19665.670 | | E(HARM)=0.000 E(CDIH)=18.857 E(NCS )=0.000 E(NOE )=79.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2809.798 E(kin)=7992.847 temperature=454.099 | | Etotal =-10802.645 grad(E)=33.912 E(BOND)=2565.982 E(ANGL)=2277.372 | | E(DIHE)=2913.786 E(IMPR)=305.457 E(VDW )=470.184 E(ELEC)=-19424.380 | | E(HARM)=0.000 E(CDIH)=18.199 E(NCS )=0.000 E(NOE )=70.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=179.764 E(kin)=63.870 temperature=3.629 | | Etotal =167.907 grad(E)=0.274 E(BOND)=47.469 E(ANGL)=58.204 | | E(DIHE)=14.244 E(IMPR)=17.479 E(VDW )=54.311 E(ELEC)=138.706 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=5.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 682442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3131.922 E(kin)=7931.083 temperature=450.590 | | Etotal =-11063.005 grad(E)=33.736 E(BOND)=2536.702 E(ANGL)=2227.315 | | E(DIHE)=2903.440 E(IMPR)=270.222 E(VDW )=426.906 E(ELEC)=-19515.680 | | E(HARM)=0.000 E(CDIH)=20.505 E(NCS )=0.000 E(NOE )=67.586 | | 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)=-3156.903 E(kin)=7929.918 temperature=450.524 | | Etotal =-11086.821 grad(E)=33.571 E(BOND)=2522.673 E(ANGL)=2192.450 | | E(DIHE)=2897.178 E(IMPR)=280.593 E(VDW )=448.883 E(ELEC)=-19516.031 | | E(HARM)=0.000 E(CDIH)=14.233 E(NCS )=0.000 E(NOE )=73.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.679 E(kin)=57.336 temperature=3.257 | | Etotal =55.596 grad(E)=0.288 E(BOND)=52.221 E(ANGL)=38.067 | | E(DIHE)=7.671 E(IMPR)=6.700 E(VDW )=50.655 E(ELEC)=72.300 | | E(HARM)=0.000 E(CDIH)=3.914 E(NCS )=0.000 E(NOE )=8.422 | | E(COUP)=0.000 E(CARB)=0.000 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)=-2983.350 E(kin)=7961.383 temperature=452.312 | | Etotal =-10944.733 grad(E)=33.742 E(BOND)=2544.328 E(ANGL)=2234.911 | | E(DIHE)=2905.482 E(IMPR)=293.025 E(VDW )=459.534 E(ELEC)=-19470.206 | | E(HARM)=0.000 E(CDIH)=16.216 E(NCS )=0.000 E(NOE )=71.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=216.598 E(kin)=68.362 temperature=3.884 | | Etotal =189.290 grad(E)=0.329 E(BOND)=54.397 E(ANGL)=64.972 | | E(DIHE)=14.136 E(IMPR)=18.159 E(VDW )=53.584 E(ELEC)=119.722 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 684899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3206.019 E(kin)=7968.152 temperature=452.696 | | Etotal =-11174.171 grad(E)=33.163 E(BOND)=2428.775 E(ANGL)=2125.777 | | E(DIHE)=2889.018 E(IMPR)=296.808 E(VDW )=553.002 E(ELEC)=-19593.241 | | E(HARM)=0.000 E(CDIH)=26.292 E(NCS )=0.000 E(NOE )=99.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3157.295 E(kin)=7929.124 temperature=450.479 | | Etotal =-11086.418 grad(E)=33.562 E(BOND)=2531.551 E(ANGL)=2193.492 | | E(DIHE)=2887.758 E(IMPR)=286.751 E(VDW )=494.869 E(ELEC)=-19574.461 | | E(HARM)=0.000 E(CDIH)=17.709 E(NCS )=0.000 E(NOE )=75.913 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.385 E(kin)=42.135 temperature=2.394 | | Etotal =54.371 grad(E)=0.236 E(BOND)=44.625 E(ANGL)=44.166 | | E(DIHE)=16.443 E(IMPR)=7.357 E(VDW )=50.917 E(ELEC)=65.217 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=9.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3041.332 E(kin)=7950.630 temperature=451.701 | | Etotal =-10991.961 grad(E)=33.682 E(BOND)=2540.069 E(ANGL)=2221.105 | | E(DIHE)=2899.574 E(IMPR)=290.934 E(VDW )=471.312 E(ELEC)=-19504.957 | | E(HARM)=0.000 E(CDIH)=16.714 E(NCS )=0.000 E(NOE )=73.289 | | 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 150 steps ----------------------- | E(kin)+E(total)=195.887 E(kin)=62.759 temperature=3.566 | | Etotal =171.271 grad(E)=0.313 E(BOND)=51.699 E(ANGL)=62.014 | | E(DIHE)=17.121 E(IMPR)=15.705 E(VDW )=55.279 E(ELEC)=115.709 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=8.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 687700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689669 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3277.106 E(kin)=8016.670 temperature=455.453 | | Etotal =-11293.776 grad(E)=32.668 E(BOND)=2431.146 E(ANGL)=2174.536 | | E(DIHE)=2865.801 E(IMPR)=282.426 E(VDW )=482.771 E(ELEC)=-19626.657 | | E(HARM)=0.000 E(CDIH)=11.457 E(NCS )=0.000 E(NOE )=84.744 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3196.478 E(kin)=7929.230 temperature=450.485 | | Etotal =-11125.708 grad(E)=33.517 E(BOND)=2526.134 E(ANGL)=2179.418 | | E(DIHE)=2882.250 E(IMPR)=283.056 E(VDW )=447.299 E(ELEC)=-19544.664 | | E(HARM)=0.000 E(CDIH)=14.661 E(NCS )=0.000 E(NOE )=86.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.210 E(kin)=61.101 temperature=3.471 | | Etotal =80.254 grad(E)=0.426 E(BOND)=39.650 E(ANGL)=45.172 | | E(DIHE)=8.544 E(IMPR)=9.911 E(VDW )=29.755 E(ELEC)=65.720 | | E(HARM)=0.000 E(CDIH)=3.353 E(NCS )=0.000 E(NOE )=9.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3080.118 E(kin)=7945.280 temperature=451.397 | | Etotal =-11025.398 grad(E)=33.640 E(BOND)=2536.585 E(ANGL)=2210.683 | | E(DIHE)=2895.243 E(IMPR)=288.964 E(VDW )=465.309 E(ELEC)=-19514.884 | | E(HARM)=0.000 E(CDIH)=16.200 E(NCS )=0.000 E(NOE )=76.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=183.855 E(kin)=63.033 temperature=3.581 | | Etotal =164.209 grad(E)=0.352 E(BOND)=49.336 E(ANGL)=60.994 | | E(DIHE)=17.158 E(IMPR)=14.872 E(VDW )=51.199 E(ELEC)=106.850 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=10.197 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.01168 0.06240 0.01686 ang. mom. [amu A/ps] : -36584.50568 105156.55419 23132.18342 kin. ener. [Kcal/mol] : 1.52230 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-3655.814 E(kin)=7510.993 temperature=426.724 | | Etotal =-11166.807 grad(E)=32.364 E(BOND)=2386.754 E(ANGL)=2232.927 | | E(DIHE)=2865.801 E(IMPR)=395.397 E(VDW )=482.771 E(ELEC)=-19626.657 | | E(HARM)=0.000 E(CDIH)=11.457 E(NCS )=0.000 E(NOE )=84.744 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690480 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4141.173 E(kin)=7610.213 temperature=432.361 | | Etotal =-11751.386 grad(E)=31.910 E(BOND)=2395.695 E(ANGL)=2000.254 | | E(DIHE)=2879.900 E(IMPR)=315.126 E(VDW )=384.747 E(ELEC)=-19812.560 | | E(HARM)=0.000 E(CDIH)=10.354 E(NCS )=0.000 E(NOE )=75.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3916.684 E(kin)=7543.222 temperature=428.555 | | Etotal =-11459.907 grad(E)=32.403 E(BOND)=2453.788 E(ANGL)=2092.866 | | E(DIHE)=2879.713 E(IMPR)=330.181 E(VDW )=410.972 E(ELEC)=-19723.477 | | E(HARM)=0.000 E(CDIH)=13.517 E(NCS )=0.000 E(NOE )=82.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=156.568 E(kin)=42.789 temperature=2.431 | | Etotal =154.635 grad(E)=0.256 E(BOND)=35.250 E(ANGL)=45.305 | | E(DIHE)=9.079 E(IMPR)=23.981 E(VDW )=23.009 E(ELEC)=81.295 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=3.852 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 690878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691908 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4183.244 E(kin)=7584.835 temperature=430.919 | | Etotal =-11768.078 grad(E)=31.844 E(BOND)=2370.013 E(ANGL)=2022.030 | | E(DIHE)=2880.066 E(IMPR)=290.798 E(VDW )=414.251 E(ELEC)=-19842.557 | | E(HARM)=0.000 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=82.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4191.408 E(kin)=7484.485 temperature=425.218 | | Etotal =-11675.893 grad(E)=32.119 E(BOND)=2412.650 E(ANGL)=2047.963 | | E(DIHE)=2884.312 E(IMPR)=298.371 E(VDW )=409.228 E(ELEC)=-19825.130 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=80.503 | | 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)=23.282 E(kin)=40.834 temperature=2.320 | | Etotal =42.010 grad(E)=0.153 E(BOND)=30.200 E(ANGL)=27.487 | | E(DIHE)=9.939 E(IMPR)=12.551 E(VDW )=17.482 E(ELEC)=36.228 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=8.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4054.046 E(kin)=7513.854 temperature=426.886 | | Etotal =-11567.900 grad(E)=32.261 E(BOND)=2433.219 E(ANGL)=2070.415 | | E(DIHE)=2882.013 E(IMPR)=314.276 E(VDW )=410.100 E(ELEC)=-19774.303 | | E(HARM)=0.000 E(CDIH)=14.863 E(NCS )=0.000 E(NOE )=81.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=177.189 E(kin)=51.104 temperature=2.903 | | Etotal =156.528 grad(E)=0.254 E(BOND)=38.735 E(ANGL)=43.682 | | E(DIHE)=9.792 E(IMPR)=24.885 E(VDW )=20.452 E(ELEC)=80.895 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=6.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 692423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4214.100 E(kin)=7461.818 temperature=423.930 | | Etotal =-11675.918 grad(E)=32.138 E(BOND)=2422.595 E(ANGL)=2024.311 | | E(DIHE)=2872.673 E(IMPR)=301.590 E(VDW )=521.839 E(ELEC)=-19909.475 | | E(HARM)=0.000 E(CDIH)=21.553 E(NCS )=0.000 E(NOE )=68.996 | | 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)=-4237.023 E(kin)=7482.192 temperature=425.087 | | Etotal =-11719.215 grad(E)=32.112 E(BOND)=2424.299 E(ANGL)=2041.287 | | E(DIHE)=2885.361 E(IMPR)=299.164 E(VDW )=507.339 E(ELEC)=-19962.971 | | E(HARM)=0.000 E(CDIH)=14.604 E(NCS )=0.000 E(NOE )=71.702 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.923 E(kin)=33.240 temperature=1.888 | | Etotal =36.033 grad(E)=0.184 E(BOND)=31.679 E(ANGL)=30.278 | | E(DIHE)=12.189 E(IMPR)=10.028 E(VDW )=28.738 E(ELEC)=36.499 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=8.776 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4115.038 E(kin)=7503.300 temperature=426.286 | | Etotal =-11618.338 grad(E)=32.211 E(BOND)=2430.246 E(ANGL)=2060.706 | | E(DIHE)=2883.129 E(IMPR)=309.239 E(VDW )=442.513 E(ELEC)=-19837.193 | | E(HARM)=0.000 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=78.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.869 E(kin)=48.293 temperature=2.744 | | Etotal =147.834 grad(E)=0.243 E(BOND)=36.776 E(ANGL)=42.026 | | E(DIHE)=10.768 E(IMPR)=22.296 E(VDW )=51.530 E(ELEC)=112.769 | | E(HARM)=0.000 E(CDIH)=3.919 E(NCS )=0.000 E(NOE )=8.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 694486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4281.633 E(kin)=7495.985 temperature=425.871 | | Etotal =-11777.618 grad(E)=32.347 E(BOND)=2469.716 E(ANGL)=2059.667 | | E(DIHE)=2876.352 E(IMPR)=304.131 E(VDW )=546.454 E(ELEC)=-20125.619 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=76.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4233.443 E(kin)=7491.147 temperature=425.596 | | Etotal =-11724.590 grad(E)=32.069 E(BOND)=2422.452 E(ANGL)=2047.961 | | E(DIHE)=2884.969 E(IMPR)=300.413 E(VDW )=542.391 E(ELEC)=-20010.363 | | E(HARM)=0.000 E(CDIH)=15.977 E(NCS )=0.000 E(NOE )=71.611 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.676 E(kin)=36.791 temperature=2.090 | | Etotal =56.123 grad(E)=0.179 E(BOND)=34.843 E(ANGL)=35.707 | | E(DIHE)=7.308 E(IMPR)=7.620 E(VDW )=53.641 E(ELEC)=100.689 | | E(HARM)=0.000 E(CDIH)=2.764 E(NCS )=0.000 E(NOE )=3.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4144.640 E(kin)=7500.262 temperature=426.114 | | Etotal =-11644.901 grad(E)=32.176 E(BOND)=2428.297 E(ANGL)=2057.520 | | E(DIHE)=2883.589 E(IMPR)=307.032 E(VDW )=467.483 E(ELEC)=-19880.485 | | E(HARM)=0.000 E(CDIH)=15.077 E(NCS )=0.000 E(NOE )=76.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.366 E(kin)=45.992 temperature=2.613 | | Etotal =138.908 grad(E)=0.237 E(BOND)=36.459 E(ANGL)=40.912 | | E(DIHE)=10.047 E(IMPR)=20.049 E(VDW )=67.685 E(ELEC)=133.022 | | E(HARM)=0.000 E(CDIH)=3.701 E(NCS )=0.000 E(NOE )=8.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.03466 -0.05169 -0.02884 ang. mom. [amu A/ps] :-191870.96025 10303.25869 82160.38344 kin. ener. [Kcal/mol] : 1.66005 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-4645.741 E(kin)=6999.335 temperature=397.655 | | Etotal =-11645.077 grad(E)=32.096 E(BOND)=2426.386 E(ANGL)=2113.886 | | E(DIHE)=2876.352 E(IMPR)=425.784 E(VDW )=546.454 E(ELEC)=-20125.619 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=76.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696379 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5048.897 E(kin)=7149.333 temperature=406.176 | | Etotal =-12198.230 grad(E)=31.170 E(BOND)=2277.165 E(ANGL)=1952.805 | | E(DIHE)=2864.070 E(IMPR)=320.308 E(VDW )=409.123 E(ELEC)=-20111.529 | | E(HARM)=0.000 E(CDIH)=19.228 E(NCS )=0.000 E(NOE )=70.600 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4909.100 E(kin)=7092.907 temperature=402.971 | | Etotal =-12002.007 grad(E)=31.575 E(BOND)=2340.781 E(ANGL)=1997.469 | | E(DIHE)=2876.118 E(IMPR)=336.375 E(VDW )=427.838 E(ELEC)=-20068.479 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=72.284 | | 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)=111.304 E(kin)=59.818 temperature=3.398 | | Etotal =93.237 grad(E)=0.211 E(BOND)=46.773 E(ANGL)=28.436 | | E(DIHE)=7.188 E(IMPR)=23.831 E(VDW )=28.900 E(ELEC)=23.227 | | E(HARM)=0.000 E(CDIH)=3.732 E(NCS )=0.000 E(NOE )=5.128 | | 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 696389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5145.352 E(kin)=7095.704 temperature=403.130 | | Etotal =-12241.056 grad(E)=30.975 E(BOND)=2266.097 E(ANGL)=1947.728 | | E(DIHE)=2887.012 E(IMPR)=307.649 E(VDW )=575.383 E(ELEC)=-20312.199 | | E(HARM)=0.000 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=79.168 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5104.527 E(kin)=7050.107 temperature=400.539 | | Etotal =-12154.634 grad(E)=31.400 E(BOND)=2317.977 E(ANGL)=1941.624 | | E(DIHE)=2871.817 E(IMPR)=319.738 E(VDW )=529.540 E(ELEC)=-20228.268 | | E(HARM)=0.000 E(CDIH)=14.387 E(NCS )=0.000 E(NOE )=78.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.776 E(kin)=38.404 temperature=2.182 | | Etotal =40.106 grad(E)=0.211 E(BOND)=27.994 E(ANGL)=33.462 | | E(DIHE)=10.223 E(IMPR)=10.878 E(VDW )=38.717 E(ELEC)=52.201 | | E(HARM)=0.000 E(CDIH)=3.602 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5006.813 E(kin)=7071.507 temperature=401.755 | | Etotal =-12078.320 grad(E)=31.487 E(BOND)=2329.379 E(ANGL)=1969.546 | | E(DIHE)=2873.967 E(IMPR)=328.056 E(VDW )=478.689 E(ELEC)=-20148.374 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=75.418 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.027 E(kin)=54.630 temperature=3.104 | | Etotal =104.759 grad(E)=0.228 E(BOND)=40.196 E(ANGL)=41.759 | | E(DIHE)=9.095 E(IMPR)=20.306 E(VDW )=61.262 E(ELEC)=89.529 | | E(HARM)=0.000 E(CDIH)=3.718 E(NCS )=0.000 E(NOE )=7.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696728 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5262.088 E(kin)=7000.603 temperature=397.727 | | Etotal =-12262.691 grad(E)=31.280 E(BOND)=2294.853 E(ANGL)=1877.170 | | E(DIHE)=2889.223 E(IMPR)=311.538 E(VDW )=511.215 E(ELEC)=-20251.146 | | E(HARM)=0.000 E(CDIH)=19.787 E(NCS )=0.000 E(NOE )=84.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5220.865 E(kin)=7053.649 temperature=400.740 | | Etotal =-12274.514 grad(E)=31.302 E(BOND)=2305.609 E(ANGL)=1912.461 | | E(DIHE)=2870.657 E(IMPR)=307.878 E(VDW )=591.804 E(ELEC)=-20353.480 | | E(HARM)=0.000 E(CDIH)=16.044 E(NCS )=0.000 E(NOE )=74.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.398 E(kin)=40.659 temperature=2.310 | | Etotal =54.228 grad(E)=0.242 E(BOND)=28.876 E(ANGL)=36.714 | | E(DIHE)=8.071 E(IMPR)=16.111 E(VDW )=37.953 E(ELEC)=41.720 | | E(HARM)=0.000 E(CDIH)=4.554 E(NCS )=0.000 E(NOE )=5.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5078.164 E(kin)=7065.554 temperature=401.417 | | Etotal =-12143.718 grad(E)=31.425 E(BOND)=2321.456 E(ANGL)=1950.518 | | E(DIHE)=2872.864 E(IMPR)=321.330 E(VDW )=516.394 E(ELEC)=-20216.743 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=75.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.483 E(kin)=51.103 temperature=2.903 | | Etotal =129.809 grad(E)=0.249 E(BOND)=38.479 E(ANGL)=48.332 | | E(DIHE)=8.904 E(IMPR)=21.258 E(VDW )=76.325 E(ELEC)=123.581 | | E(HARM)=0.000 E(CDIH)=4.046 E(NCS )=0.000 E(NOE )=7.080 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 696718 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697349 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5273.233 E(kin)=7103.155 temperature=403.553 | | Etotal =-12376.388 grad(E)=30.980 E(BOND)=2229.527 E(ANGL)=1943.545 | | E(DIHE)=2853.484 E(IMPR)=301.059 E(VDW )=552.523 E(ELEC)=-20336.822 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=69.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5270.295 E(kin)=7044.139 temperature=400.200 | | Etotal =-12314.434 grad(E)=31.214 E(BOND)=2302.255 E(ANGL)=1911.542 | | E(DIHE)=2874.248 E(IMPR)=303.419 E(VDW )=526.278 E(ELEC)=-20323.297 | | E(HARM)=0.000 E(CDIH)=13.764 E(NCS )=0.000 E(NOE )=77.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.070 E(kin)=39.217 temperature=2.228 | | Etotal =44.526 grad(E)=0.242 E(BOND)=26.310 E(ANGL)=31.243 | | E(DIHE)=10.592 E(IMPR)=9.462 E(VDW )=38.420 E(ELEC)=33.824 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=3.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5126.197 E(kin)=7060.201 temperature=401.113 | | Etotal =-12186.397 grad(E)=31.373 E(BOND)=2316.656 E(ANGL)=1940.774 | | E(DIHE)=2873.210 E(IMPR)=316.852 E(VDW )=518.865 E(ELEC)=-20243.381 | | E(HARM)=0.000 E(CDIH)=14.950 E(NCS )=0.000 E(NOE )=75.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.222 E(kin)=49.286 temperature=2.800 | | Etotal =136.374 grad(E)=0.264 E(BOND)=36.778 E(ANGL)=47.759 | | E(DIHE)=9.374 E(IMPR)=20.530 E(VDW )=68.967 E(ELEC)=117.767 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=6.517 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.02183 0.00673 0.00068 ang. mom. [amu A/ps] : 113362.79089 -45061.73129 199418.29667 kin. ener. [Kcal/mol] : 0.18424 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-5562.619 E(kin)=6674.908 temperature=379.223 | | Etotal =-12237.527 grad(E)=30.840 E(BOND)=2193.115 E(ANGL)=1998.394 | | E(DIHE)=2853.484 E(IMPR)=421.483 E(VDW )=552.523 E(ELEC)=-20336.822 | | E(HARM)=0.000 E(CDIH)=11.042 E(NCS )=0.000 E(NOE )=69.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 697685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 697962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698363 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6111.986 E(kin)=6700.764 temperature=380.692 | | Etotal =-12812.749 grad(E)=29.873 E(BOND)=2174.671 E(ANGL)=1778.220 | | E(DIHE)=2907.218 E(IMPR)=311.534 E(VDW )=476.301 E(ELEC)=-20549.612 | | E(HARM)=0.000 E(CDIH)=15.320 E(NCS )=0.000 E(NOE )=73.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5907.193 E(kin)=6668.865 temperature=378.880 | | Etotal =-12576.057 grad(E)=30.301 E(BOND)=2208.798 E(ANGL)=1861.180 | | E(DIHE)=2888.015 E(IMPR)=340.840 E(VDW )=480.926 E(ELEC)=-20449.053 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=76.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.156 E(kin)=48.352 temperature=2.747 | | Etotal =136.016 grad(E)=0.333 E(BOND)=32.854 E(ANGL)=42.009 | | E(DIHE)=18.385 E(IMPR)=20.618 E(VDW )=23.738 E(ELEC)=61.977 | | E(HARM)=0.000 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=5.345 | | 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 698878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 698985 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 699829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6301.708 E(kin)=6566.105 temperature=373.041 | | Etotal =-12867.812 grad(E)=29.333 E(BOND)=2127.100 E(ANGL)=1854.342 | | E(DIHE)=2885.956 E(IMPR)=309.922 E(VDW )=640.680 E(ELEC)=-20765.848 | | E(HARM)=0.000 E(CDIH)=8.094 E(NCS )=0.000 E(NOE )=71.941 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6252.757 E(kin)=6618.938 temperature=376.043 | | Etotal =-12871.695 grad(E)=29.935 E(BOND)=2176.746 E(ANGL)=1809.751 | | E(DIHE)=2888.984 E(IMPR)=315.082 E(VDW )=601.740 E(ELEC)=-20753.990 | | E(HARM)=0.000 E(CDIH)=16.331 E(NCS )=0.000 E(NOE )=73.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.039 E(kin)=48.224 temperature=2.740 | | Etotal =63.032 grad(E)=0.318 E(BOND)=23.772 E(ANGL)=42.027 | | E(DIHE)=9.450 E(IMPR)=8.056 E(VDW )=45.051 E(ELEC)=66.001 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=3.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6079.975 E(kin)=6643.901 temperature=377.461 | | Etotal =-12723.876 grad(E)=30.118 E(BOND)=2192.772 E(ANGL)=1835.466 | | E(DIHE)=2888.499 E(IMPR)=327.961 E(VDW )=541.333 E(ELEC)=-20601.522 | | E(HARM)=0.000 E(CDIH)=16.637 E(NCS )=0.000 E(NOE )=74.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=210.293 E(kin)=54.359 temperature=3.088 | | Etotal =181.899 grad(E)=0.373 E(BOND)=32.850 E(ANGL)=49.262 | | E(DIHE)=14.625 E(IMPR)=20.270 E(VDW )=70.324 E(ELEC)=165.364 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=4.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 701174 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 702408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 703139 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6379.475 E(kin)=6694.698 temperature=380.347 | | Etotal =-13074.173 grad(E)=29.704 E(BOND)=2139.948 E(ANGL)=1779.933 | | E(DIHE)=2874.256 E(IMPR)=316.166 E(VDW )=675.074 E(ELEC)=-20942.980 | | E(HARM)=0.000 E(CDIH)=12.165 E(NCS )=0.000 E(NOE )=71.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6288.617 E(kin)=6615.181 temperature=375.830 | | Etotal =-12903.799 grad(E)=29.877 E(BOND)=2174.366 E(ANGL)=1821.308 | | E(DIHE)=2888.987 E(IMPR)=309.079 E(VDW )=688.947 E(ELEC)=-20877.577 | | E(HARM)=0.000 E(CDIH)=14.688 E(NCS )=0.000 E(NOE )=76.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.801 E(kin)=50.914 temperature=2.893 | | Etotal =73.633 grad(E)=0.291 E(BOND)=28.362 E(ANGL)=30.623 | | E(DIHE)=13.288 E(IMPR)=14.119 E(VDW )=27.693 E(ELEC)=71.098 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=7.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6149.523 E(kin)=6634.328 temperature=376.917 | | Etotal =-12783.850 grad(E)=30.038 E(BOND)=2186.636 E(ANGL)=1830.746 | | E(DIHE)=2888.662 E(IMPR)=321.667 E(VDW )=590.538 E(ELEC)=-20693.540 | | E(HARM)=0.000 E(CDIH)=15.987 E(NCS )=0.000 E(NOE )=75.453 | | 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 150 steps ----------------------- | E(kin)+E(total)=199.345 E(kin)=54.930 temperature=3.121 | | Etotal =176.236 grad(E)=0.366 E(BOND)=32.601 E(ANGL)=44.441 | | E(DIHE)=14.195 E(IMPR)=20.484 E(VDW )=91.623 E(ELEC)=191.963 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=5.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 703965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 704840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 705876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6457.235 E(kin)=6595.230 temperature=374.696 | | Etotal =-13052.466 grad(E)=29.853 E(BOND)=2141.442 E(ANGL)=1861.044 | | E(DIHE)=2881.393 E(IMPR)=313.157 E(VDW )=604.645 E(ELEC)=-20947.628 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=85.082 | | 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)=-6440.561 E(kin)=6608.126 temperature=375.429 | | Etotal =-13048.687 grad(E)=29.741 E(BOND)=2148.676 E(ANGL)=1787.550 | | E(DIHE)=2881.378 E(IMPR)=318.794 E(VDW )=631.931 E(ELEC)=-20904.066 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=72.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.345 E(kin)=36.400 temperature=2.068 | | Etotal =38.391 grad(E)=0.257 E(BOND)=20.720 E(ANGL)=35.149 | | E(DIHE)=6.169 E(IMPR)=10.380 E(VDW )=36.177 E(ELEC)=33.409 | | E(HARM)=0.000 E(CDIH)=2.810 E(NCS )=0.000 E(NOE )=6.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6222.282 E(kin)=6627.777 temperature=376.545 | | Etotal =-12850.060 grad(E)=29.963 E(BOND)=2177.146 E(ANGL)=1819.947 | | E(DIHE)=2886.841 E(IMPR)=320.949 E(VDW )=600.886 E(ELEC)=-20746.171 | | E(HARM)=0.000 E(CDIH)=15.749 E(NCS )=0.000 E(NOE )=74.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=213.984 E(kin)=52.182 temperature=2.965 | | Etotal =191.869 grad(E)=0.365 E(BOND)=34.273 E(ANGL)=46.260 | | E(DIHE)=13.061 E(IMPR)=18.525 E(VDW )=83.334 E(ELEC)=190.333 | | E(HARM)=0.000 E(CDIH)=3.824 E(NCS )=0.000 E(NOE )=6.107 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.01482 0.04377 0.05316 ang. mom. [amu A/ps] :-161727.79000 78696.66722 50948.82158 kin. ener. [Kcal/mol] : 1.75086 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-6781.184 E(kin)=6125.190 temperature=347.992 | | Etotal =-12906.374 grad(E)=29.837 E(BOND)=2109.322 E(ANGL)=1913.993 | | E(DIHE)=2881.393 E(IMPR)=438.420 E(VDW )=604.645 E(ELEC)=-20947.628 | | E(HARM)=0.000 E(CDIH)=8.397 E(NCS )=0.000 E(NOE )=85.082 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 707248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7259.538 E(kin)=6150.318 temperature=349.419 | | Etotal =-13409.856 grad(E)=29.062 E(BOND)=2061.821 E(ANGL)=1732.243 | | E(DIHE)=2889.348 E(IMPR)=343.156 E(VDW )=640.451 E(ELEC)=-21161.909 | | E(HARM)=0.000 E(CDIH)=14.728 E(NCS )=0.000 E(NOE )=70.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7075.955 E(kin)=6219.737 temperature=353.363 | | Etotal =-13295.692 grad(E)=29.056 E(BOND)=2081.439 E(ANGL)=1705.498 | | E(DIHE)=2884.482 E(IMPR)=335.701 E(VDW )=592.854 E(ELEC)=-20989.835 | | E(HARM)=0.000 E(CDIH)=16.864 E(NCS )=0.000 E(NOE )=77.304 | | 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)=152.728 E(kin)=53.254 temperature=3.026 | | Etotal =136.576 grad(E)=0.370 E(BOND)=33.399 E(ANGL)=45.286 | | E(DIHE)=7.977 E(IMPR)=25.562 E(VDW )=16.838 E(ELEC)=85.447 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=5.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 706628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7355.225 E(kin)=6106.557 temperature=346.933 | | Etotal =-13461.782 grad(E)=28.826 E(BOND)=2066.908 E(ANGL)=1702.766 | | E(DIHE)=2872.982 E(IMPR)=336.367 E(VDW )=782.594 E(ELEC)=-21306.111 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=70.353 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7329.225 E(kin)=6170.950 temperature=350.591 | | Etotal =-13500.174 grad(E)=28.742 E(BOND)=2064.919 E(ANGL)=1699.277 | | E(DIHE)=2892.923 E(IMPR)=312.513 E(VDW )=749.262 E(ELEC)=-21303.675 | | E(HARM)=0.000 E(CDIH)=13.791 E(NCS )=0.000 E(NOE )=70.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.559 E(kin)=35.222 temperature=2.001 | | Etotal =40.512 grad(E)=0.259 E(BOND)=34.019 E(ANGL)=23.562 | | E(DIHE)=9.968 E(IMPR)=12.842 E(VDW )=68.918 E(ELEC)=75.992 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=4.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7202.590 E(kin)=6195.344 temperature=351.977 | | Etotal =-13397.933 grad(E)=28.899 E(BOND)=2073.179 E(ANGL)=1702.388 | | E(DIHE)=2888.703 E(IMPR)=324.107 E(VDW )=671.058 E(ELEC)=-21146.755 | | E(HARM)=0.000 E(CDIH)=15.328 E(NCS )=0.000 E(NOE )=74.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=167.828 E(kin)=51.316 temperature=2.915 | | Etotal =143.528 grad(E)=0.356 E(BOND)=34.708 E(ANGL)=36.231 | | E(DIHE)=9.965 E(IMPR)=23.315 E(VDW )=92.911 E(ELEC)=176.527 | | E(HARM)=0.000 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=6.085 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 706864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 707772 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 708342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7401.032 E(kin)=6228.023 temperature=353.834 | | Etotal =-13629.055 grad(E)=28.604 E(BOND)=2041.427 E(ANGL)=1655.671 | | E(DIHE)=2870.499 E(IMPR)=307.520 E(VDW )=716.818 E(ELEC)=-21320.362 | | E(HARM)=0.000 E(CDIH)=15.622 E(NCS )=0.000 E(NOE )=83.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7384.771 E(kin)=6169.212 temperature=350.493 | | Etotal =-13553.983 grad(E)=28.650 E(BOND)=2058.224 E(ANGL)=1665.123 | | E(DIHE)=2872.739 E(IMPR)=317.216 E(VDW )=755.095 E(ELEC)=-21312.331 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=76.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.429 E(kin)=40.449 temperature=2.298 | | Etotal =45.897 grad(E)=0.169 E(BOND)=39.603 E(ANGL)=24.187 | | E(DIHE)=6.586 E(IMPR)=9.922 E(VDW )=21.230 E(ELEC)=34.739 | | E(HARM)=0.000 E(CDIH)=3.365 E(NCS )=0.000 E(NOE )=7.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7263.317 E(kin)=6186.633 temperature=351.482 | | Etotal =-13449.950 grad(E)=28.816 E(BOND)=2068.194 E(ANGL)=1689.966 | | E(DIHE)=2883.381 E(IMPR)=321.810 E(VDW )=699.070 E(ELEC)=-21201.947 | | E(HARM)=0.000 E(CDIH)=14.644 E(NCS )=0.000 E(NOE )=74.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=162.550 E(kin)=49.524 temperature=2.814 | | Etotal =140.880 grad(E)=0.328 E(BOND)=37.089 E(ANGL)=37.131 | | E(DIHE)=11.717 E(IMPR)=20.143 E(VDW )=86.456 E(ELEC)=165.134 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=6.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 708785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 709773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7483.663 E(kin)=6148.089 temperature=349.293 | | Etotal =-13631.752 grad(E)=28.654 E(BOND)=2066.870 E(ANGL)=1655.874 | | E(DIHE)=2857.823 E(IMPR)=311.723 E(VDW )=717.160 E(ELEC)=-21330.354 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=72.754 | | 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)=-7454.997 E(kin)=6168.665 temperature=350.462 | | Etotal =-13623.661 grad(E)=28.581 E(BOND)=2044.759 E(ANGL)=1674.354 | | E(DIHE)=2859.435 E(IMPR)=312.980 E(VDW )=672.157 E(ELEC)=-21280.583 | | E(HARM)=0.000 E(CDIH)=14.732 E(NCS )=0.000 E(NOE )=78.506 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.398 E(kin)=30.580 temperature=1.737 | | Etotal =30.158 grad(E)=0.134 E(BOND)=32.217 E(ANGL)=20.424 | | E(DIHE)=8.974 E(IMPR)=15.172 E(VDW )=31.989 E(ELEC)=49.086 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=6.591 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7311.237 E(kin)=6182.141 temperature=351.227 | | Etotal =-13493.378 grad(E)=28.757 E(BOND)=2062.335 E(ANGL)=1686.063 | | E(DIHE)=2877.395 E(IMPR)=319.603 E(VDW )=692.342 E(ELEC)=-21221.606 | | E(HARM)=0.000 E(CDIH)=14.666 E(NCS )=0.000 E(NOE )=75.825 | | 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 200 steps ----------------------- | E(kin)+E(total)=163.600 E(kin)=46.193 temperature=2.624 | | Etotal =144.120 grad(E)=0.309 E(BOND)=37.338 E(ANGL)=34.410 | | E(DIHE)=15.186 E(IMPR)=19.403 E(VDW )=77.444 E(ELEC)=149.042 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=6.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.02178 0.00045 0.00968 ang. mom. [amu A/ps] : -36579.92250 31146.56526 56276.13774 kin. ener. [Kcal/mol] : 0.20043 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-7801.489 E(kin)=5692.856 temperature=323.429 | | Etotal =-13494.344 grad(E)=28.710 E(BOND)=2034.359 E(ANGL)=1701.104 | | E(DIHE)=2857.823 E(IMPR)=436.412 E(VDW )=717.160 E(ELEC)=-21330.354 | | E(HARM)=0.000 E(CDIH)=16.398 E(NCS )=0.000 E(NOE )=72.754 | | 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 710294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8247.557 E(kin)=5693.186 temperature=323.448 | | Etotal =-13940.742 grad(E)=28.134 E(BOND)=2008.024 E(ANGL)=1555.585 | | E(DIHE)=2880.419 E(IMPR)=318.931 E(VDW )=799.362 E(ELEC)=-21603.632 | | E(HARM)=0.000 E(CDIH)=16.736 E(NCS )=0.000 E(NOE )=83.832 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8090.387 E(kin)=5775.618 temperature=328.131 | | Etotal =-13866.005 grad(E)=28.101 E(BOND)=2030.626 E(ANGL)=1583.868 | | E(DIHE)=2870.439 E(IMPR)=321.670 E(VDW )=711.076 E(ELEC)=-21479.486 | | E(HARM)=0.000 E(CDIH)=17.500 E(NCS )=0.000 E(NOE )=78.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=150.206 E(kin)=52.005 temperature=2.955 | | Etotal =129.121 grad(E)=0.305 E(BOND)=33.966 E(ANGL)=33.927 | | E(DIHE)=8.289 E(IMPR)=25.485 E(VDW )=40.968 E(ELEC)=95.012 | | E(HARM)=0.000 E(CDIH)=3.059 E(NCS )=0.000 E(NOE )=5.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 710345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 710869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 711116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8363.698 E(kin)=5738.762 temperature=326.037 | | Etotal =-14102.461 grad(E)=27.877 E(BOND)=2025.600 E(ANGL)=1560.483 | | E(DIHE)=2881.893 E(IMPR)=316.916 E(VDW )=844.208 E(ELEC)=-21824.745 | | E(HARM)=0.000 E(CDIH)=7.973 E(NCS )=0.000 E(NOE )=85.210 | | 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)=-8333.005 E(kin)=5735.427 temperature=325.848 | | Etotal =-14068.432 grad(E)=27.840 E(BOND)=2017.829 E(ANGL)=1543.991 | | E(DIHE)=2887.024 E(IMPR)=305.057 E(VDW )=855.817 E(ELEC)=-21765.247 | | E(HARM)=0.000 E(CDIH)=13.707 E(NCS )=0.000 E(NOE )=73.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.484 E(kin)=34.135 temperature=1.939 | | Etotal =50.850 grad(E)=0.190 E(BOND)=31.969 E(ANGL)=22.302 | | E(DIHE)=7.330 E(IMPR)=12.480 E(VDW )=25.890 E(ELEC)=65.756 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=7.911 | | 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)=-8211.696 E(kin)=5755.523 temperature=326.990 | | Etotal =-13967.219 grad(E)=27.970 E(BOND)=2024.227 E(ANGL)=1563.929 | | E(DIHE)=2878.731 E(IMPR)=313.363 E(VDW )=783.446 E(ELEC)=-21622.366 | | E(HARM)=0.000 E(CDIH)=15.603 E(NCS )=0.000 E(NOE )=75.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.840 E(kin)=48.360 temperature=2.747 | | Etotal =140.972 grad(E)=0.286 E(BOND)=33.598 E(ANGL)=34.954 | | E(DIHE)=11.401 E(IMPR)=21.717 E(VDW )=80.074 E(ELEC)=164.592 | | E(HARM)=0.000 E(CDIH)=4.011 E(NCS )=0.000 E(NOE )=7.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 711419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 712621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8419.432 E(kin)=5667.504 temperature=321.989 | | Etotal =-14086.936 grad(E)=27.718 E(BOND)=2025.799 E(ANGL)=1558.028 | | E(DIHE)=2880.232 E(IMPR)=290.075 E(VDW )=786.652 E(ELEC)=-21725.729 | | E(HARM)=0.000 E(CDIH)=18.114 E(NCS )=0.000 E(NOE )=79.893 | | 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)=-8411.427 E(kin)=5724.966 temperature=325.254 | | Etotal =-14136.393 grad(E)=27.747 E(BOND)=2005.033 E(ANGL)=1560.661 | | E(DIHE)=2876.091 E(IMPR)=291.699 E(VDW )=772.736 E(ELEC)=-21731.308 | | E(HARM)=0.000 E(CDIH)=12.744 E(NCS )=0.000 E(NOE )=75.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.973 E(kin)=32.416 temperature=1.842 | | Etotal =33.329 grad(E)=0.211 E(BOND)=26.981 E(ANGL)=28.945 | | E(DIHE)=5.299 E(IMPR)=13.050 E(VDW )=37.281 E(ELEC)=47.932 | | E(HARM)=0.000 E(CDIH)=3.293 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8278.273 E(kin)=5745.337 temperature=326.411 | | Etotal =-14023.610 grad(E)=27.896 E(BOND)=2017.829 E(ANGL)=1562.840 | | E(DIHE)=2877.851 E(IMPR)=306.142 E(VDW )=779.876 E(ELEC)=-21658.680 | | E(HARM)=0.000 E(CDIH)=14.650 E(NCS )=0.000 E(NOE )=75.882 | | 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 150 steps ----------------------- | E(kin)+E(total)=164.620 E(kin)=46.010 temperature=2.614 | | Etotal =141.347 grad(E)=0.284 E(BOND)=32.819 E(ANGL)=33.108 | | E(DIHE)=9.878 E(IMPR)=21.806 E(VDW )=69.017 E(ELEC)=146.504 | | E(HARM)=0.000 E(CDIH)=4.020 E(NCS )=0.000 E(NOE )=6.379 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 713072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 713858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 714584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 715232 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8422.742 E(kin)=5737.206 temperature=325.949 | | Etotal =-14159.948 grad(E)=27.606 E(BOND)=2054.109 E(ANGL)=1489.853 | | E(DIHE)=2882.914 E(IMPR)=276.336 E(VDW )=717.498 E(ELEC)=-21679.435 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=83.081 | | 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)=-8398.795 E(kin)=5722.763 temperature=325.128 | | Etotal =-14121.558 grad(E)=27.747 E(BOND)=1994.384 E(ANGL)=1548.831 | | E(DIHE)=2871.693 E(IMPR)=302.231 E(VDW )=714.859 E(ELEC)=-21637.106 | | E(HARM)=0.000 E(CDIH)=12.280 E(NCS )=0.000 E(NOE )=71.271 | | 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)=15.287 E(kin)=28.041 temperature=1.593 | | Etotal =31.807 grad(E)=0.186 E(BOND)=24.269 E(ANGL)=34.661 | | E(DIHE)=6.641 E(IMPR)=14.414 E(VDW )=27.213 E(ELEC)=47.720 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=5.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8308.404 E(kin)=5739.693 temperature=326.090 | | Etotal =-14048.097 grad(E)=27.859 E(BOND)=2011.968 E(ANGL)=1559.338 | | E(DIHE)=2876.312 E(IMPR)=305.164 E(VDW )=763.622 E(ELEC)=-21653.287 | | E(HARM)=0.000 E(CDIH)=14.058 E(NCS )=0.000 E(NOE )=74.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.009 E(kin)=43.357 temperature=2.463 | | Etotal =130.522 grad(E)=0.270 E(BOND)=32.529 E(ANGL)=34.048 | | E(DIHE)=9.556 E(IMPR)=20.283 E(VDW )=67.456 E(ELEC)=129.438 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=6.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.01467 -0.02510 -0.00006 ang. mom. [amu A/ps] : 65011.66036 -80660.40814 145543.52005 kin. ener. [Kcal/mol] : 0.29825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-8783.331 E(kin)=5259.919 temperature=298.833 | | Etotal =-14043.250 grad(E)=27.686 E(BOND)=2019.317 E(ANGL)=1533.316 | | E(DIHE)=2882.914 E(IMPR)=384.363 E(VDW )=717.498 E(ELEC)=-21679.435 | | E(HARM)=0.000 E(CDIH)=15.696 E(NCS )=0.000 E(NOE )=83.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 715784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 716924 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9342.258 E(kin)=5281.474 temperature=300.057 | | Etotal =-14623.732 grad(E)=26.603 E(BOND)=1928.047 E(ANGL)=1398.662 | | E(DIHE)=2867.994 E(IMPR)=297.502 E(VDW )=816.300 E(ELEC)=-22030.635 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=85.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9105.317 E(kin)=5348.729 temperature=303.878 | | Etotal =-14454.047 grad(E)=26.802 E(BOND)=1891.428 E(ANGL)=1467.537 | | E(DIHE)=2874.994 E(IMPR)=295.725 E(VDW )=706.047 E(ELEC)=-21779.278 | | E(HARM)=0.000 E(CDIH)=14.293 E(NCS )=0.000 E(NOE )=75.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=158.521 E(kin)=45.941 temperature=2.610 | | Etotal =140.687 grad(E)=0.226 E(BOND)=29.498 E(ANGL)=38.689 | | E(DIHE)=8.787 E(IMPR)=19.929 E(VDW )=40.881 E(ELEC)=122.763 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=8.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 717609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 717989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 718614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9545.157 E(kin)=5268.921 temperature=299.344 | | Etotal =-14814.078 grad(E)=26.160 E(BOND)=1877.123 E(ANGL)=1454.076 | | E(DIHE)=2885.520 E(IMPR)=270.327 E(VDW )=816.619 E(ELEC)=-22203.005 | | E(HARM)=0.000 E(CDIH)=12.246 E(NCS )=0.000 E(NOE )=73.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9434.688 E(kin)=5304.365 temperature=301.358 | | Etotal =-14739.053 grad(E)=26.419 E(BOND)=1873.950 E(ANGL)=1436.961 | | E(DIHE)=2878.151 E(IMPR)=285.162 E(VDW )=837.726 E(ELEC)=-22139.820 | | E(HARM)=0.000 E(CDIH)=13.340 E(NCS )=0.000 E(NOE )=75.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.402 E(kin)=33.871 temperature=1.924 | | Etotal =71.323 grad(E)=0.158 E(BOND)=34.300 E(ANGL)=34.539 | | E(DIHE)=9.013 E(IMPR)=15.086 E(VDW )=21.043 E(ELEC)=73.249 | | E(HARM)=0.000 E(CDIH)=3.258 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9270.002 E(kin)=5326.547 temperature=302.618 | | Etotal =-14596.550 grad(E)=26.610 E(BOND)=1882.689 E(ANGL)=1452.249 | | E(DIHE)=2876.572 E(IMPR)=290.443 E(VDW )=771.886 E(ELEC)=-21959.549 | | E(HARM)=0.000 E(CDIH)=13.817 E(NCS )=0.000 E(NOE )=75.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=204.195 E(kin)=46.054 temperature=2.616 | | Etotal =180.962 grad(E)=0.273 E(BOND)=33.161 E(ANGL)=39.732 | | E(DIHE)=9.040 E(IMPR)=18.446 E(VDW )=73.430 E(ELEC)=206.678 | | E(HARM)=0.000 E(CDIH)=3.023 E(NCS )=0.000 E(NOE )=7.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 719609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 720716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 721364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 722443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9566.638 E(kin)=5352.797 temperature=304.110 | | Etotal =-14919.435 grad(E)=26.106 E(BOND)=1809.410 E(ANGL)=1362.706 | | E(DIHE)=2867.332 E(IMPR)=279.220 E(VDW )=928.176 E(ELEC)=-22263.149 | | E(HARM)=0.000 E(CDIH)=11.433 E(NCS )=0.000 E(NOE )=85.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9521.240 E(kin)=5285.306 temperature=300.275 | | Etotal =-14806.546 grad(E)=26.353 E(BOND)=1866.177 E(ANGL)=1424.818 | | E(DIHE)=2876.825 E(IMPR)=282.351 E(VDW )=895.435 E(ELEC)=-22239.169 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=74.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.681 E(kin)=32.948 temperature=1.872 | | Etotal =41.473 grad(E)=0.180 E(BOND)=26.102 E(ANGL)=28.630 | | E(DIHE)=5.983 E(IMPR)=9.225 E(VDW )=38.114 E(ELEC)=61.189 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=6.150 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-9353.748 E(kin)=5312.800 temperature=301.837 | | Etotal =-14666.549 grad(E)=26.524 E(BOND)=1877.185 E(ANGL)=1443.106 | | E(DIHE)=2876.657 E(IMPR)=287.746 E(VDW )=813.069 E(ELEC)=-22052.756 | | E(HARM)=0.000 E(CDIH)=13.367 E(NCS )=0.000 E(NOE )=75.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=204.857 E(kin)=46.409 temperature=2.637 | | Etotal =179.456 grad(E)=0.275 E(BOND)=31.950 E(ANGL)=38.637 | | E(DIHE)=8.150 E(IMPR)=16.424 E(VDW )=86.434 E(ELEC)=217.026 | | E(HARM)=0.000 E(CDIH)=2.902 E(NCS )=0.000 E(NOE )=6.824 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 722943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 723755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 724836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9575.781 E(kin)=5280.738 temperature=300.016 | | Etotal =-14856.518 grad(E)=26.603 E(BOND)=1835.609 E(ANGL)=1427.578 | | E(DIHE)=2860.458 E(IMPR)=299.815 E(VDW )=968.026 E(ELEC)=-22330.893 | | E(HARM)=0.000 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=71.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9574.655 E(kin)=5281.004 temperature=300.031 | | Etotal =-14855.659 grad(E)=26.327 E(BOND)=1869.048 E(ANGL)=1436.370 | | E(DIHE)=2864.516 E(IMPR)=285.753 E(VDW )=922.483 E(ELEC)=-22323.130 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=78.815 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.966 E(kin)=38.872 temperature=2.208 | | Etotal =38.505 grad(E)=0.226 E(BOND)=31.960 E(ANGL)=29.232 | | E(DIHE)=7.884 E(IMPR)=11.463 E(VDW )=26.740 E(ELEC)=42.976 | | E(HARM)=0.000 E(CDIH)=2.892 E(NCS )=0.000 E(NOE )=5.514 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9408.975 E(kin)=5304.851 temperature=301.386 | | Etotal =-14713.826 grad(E)=26.475 E(BOND)=1875.151 E(ANGL)=1441.422 | | E(DIHE)=2873.622 E(IMPR)=287.248 E(VDW )=840.423 E(ELEC)=-22120.349 | | E(HARM)=0.000 E(CDIH)=12.647 E(NCS )=0.000 E(NOE )=76.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=201.660 E(kin)=46.719 temperature=2.654 | | Etotal =176.718 grad(E)=0.277 E(BOND)=32.146 E(ANGL)=36.630 | | E(DIHE)=9.643 E(IMPR)=15.360 E(VDW )=89.591 E(ELEC)=222.471 | | E(HARM)=0.000 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=6.719 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.00025 0.01746 0.01308 ang. mom. [amu A/ps] :-125034.79416 75801.66838-122600.07032 kin. ener. [Kcal/mol] : 0.16791 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-9977.937 E(kin)=4770.323 temperature=271.017 | | Etotal =-14748.260 grad(E)=26.831 E(BOND)=1807.474 E(ANGL)=1470.607 | | E(DIHE)=2860.458 E(IMPR)=393.179 E(VDW )=968.026 E(ELEC)=-22330.893 | | E(HARM)=0.000 E(CDIH)=10.973 E(NCS )=0.000 E(NOE )=71.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 725647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 726820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 727401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10465.962 E(kin)=4903.579 temperature=278.588 | | Etotal =-15369.541 grad(E)=25.866 E(BOND)=1808.211 E(ANGL)=1328.262 | | E(DIHE)=2875.372 E(IMPR)=276.173 E(VDW )=1025.420 E(ELEC)=-22775.127 | | E(HARM)=0.000 E(CDIH)=10.675 E(NCS )=0.000 E(NOE )=81.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10252.092 E(kin)=4903.127 temperature=278.562 | | Etotal =-15155.219 grad(E)=26.214 E(BOND)=1817.707 E(ANGL)=1395.074 | | E(DIHE)=2869.752 E(IMPR)=288.699 E(VDW )=912.430 E(ELEC)=-22525.712 | | E(HARM)=0.000 E(CDIH)=12.305 E(NCS )=0.000 E(NOE )=74.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=177.965 E(kin)=44.066 temperature=2.504 | | Etotal =168.713 grad(E)=0.276 E(BOND)=43.671 E(ANGL)=35.398 | | E(DIHE)=3.653 E(IMPR)=21.305 E(VDW )=55.117 E(ELEC)=125.328 | | E(HARM)=0.000 E(CDIH)=2.376 E(NCS )=0.000 E(NOE )=6.514 | | 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 728058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 728652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10626.243 E(kin)=4855.009 temperature=275.829 | | Etotal =-15481.252 grad(E)=25.678 E(BOND)=1863.671 E(ANGL)=1375.874 | | E(DIHE)=2864.494 E(IMPR)=251.803 E(VDW )=979.582 E(ELEC)=-22897.991 | | E(HARM)=0.000 E(CDIH)=7.502 E(NCS )=0.000 E(NOE )=73.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10550.837 E(kin)=4858.853 temperature=276.047 | | Etotal =-15409.690 grad(E)=25.815 E(BOND)=1792.840 E(ANGL)=1339.853 | | E(DIHE)=2865.186 E(IMPR)=271.735 E(VDW )=1062.721 E(ELEC)=-22827.415 | | E(HARM)=0.000 E(CDIH)=10.567 E(NCS )=0.000 E(NOE )=74.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.337 E(kin)=25.440 temperature=1.445 | | Etotal =42.310 grad(E)=0.173 E(BOND)=35.973 E(ANGL)=26.664 | | E(DIHE)=4.857 E(IMPR)=9.110 E(VDW )=34.399 E(ELEC)=41.668 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=7.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10401.465 E(kin)=4880.990 temperature=277.305 | | Etotal =-15282.455 grad(E)=26.015 E(BOND)=1805.274 E(ANGL)=1367.464 | | E(DIHE)=2867.469 E(IMPR)=280.217 E(VDW )=987.575 E(ELEC)=-22676.563 | | E(HARM)=0.000 E(CDIH)=11.436 E(NCS )=0.000 E(NOE )=74.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=196.818 E(kin)=42.244 temperature=2.400 | | Etotal =176.963 grad(E)=0.305 E(BOND)=41.895 E(ANGL)=41.765 | | E(DIHE)=4.866 E(IMPR)=18.450 E(VDW )=88.076 E(ELEC)=177.420 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=6.830 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 729051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 729994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10687.512 E(kin)=4888.995 temperature=277.759 | | Etotal =-15576.508 grad(E)=25.393 E(BOND)=1773.976 E(ANGL)=1338.707 | | E(DIHE)=2861.670 E(IMPR)=272.034 E(VDW )=1020.647 E(ELEC)=-22928.311 | | E(HARM)=0.000 E(CDIH)=8.706 E(NCS )=0.000 E(NOE )=76.063 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10671.277 E(kin)=4848.511 temperature=275.459 | | Etotal =-15519.788 grad(E)=25.629 E(BOND)=1782.188 E(ANGL)=1330.263 | | E(DIHE)=2862.395 E(IMPR)=265.369 E(VDW )=1000.212 E(ELEC)=-22844.620 | | E(HARM)=0.000 E(CDIH)=11.749 E(NCS )=0.000 E(NOE )=72.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.802 E(kin)=29.557 temperature=1.679 | | Etotal =29.715 grad(E)=0.173 E(BOND)=28.957 E(ANGL)=26.625 | | E(DIHE)=5.259 E(IMPR)=9.212 E(VDW )=15.732 E(ELEC)=41.746 | | E(HARM)=0.000 E(CDIH)=2.945 E(NCS )=0.000 E(NOE )=3.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10491.402 E(kin)=4870.164 temperature=276.690 | | Etotal =-15361.566 grad(E)=25.886 E(BOND)=1797.578 E(ANGL)=1355.063 | | E(DIHE)=2865.778 E(IMPR)=275.268 E(VDW )=991.787 E(ELEC)=-22732.582 | | E(HARM)=0.000 E(CDIH)=11.540 E(NCS )=0.000 E(NOE )=74.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=205.174 E(kin)=41.416 temperature=2.353 | | Etotal =183.545 grad(E)=0.324 E(BOND)=39.599 E(ANGL)=41.312 | | E(DIHE)=5.543 E(IMPR)=17.442 E(VDW )=72.730 E(ELEC)=166.860 | | E(HARM)=0.000 E(CDIH)=2.745 E(NCS )=0.000 E(NOE )=5.947 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 730340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 730712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10766.467 E(kin)=4797.536 temperature=272.563 | | Etotal =-15564.003 grad(E)=25.709 E(BOND)=1780.216 E(ANGL)=1343.046 | | E(DIHE)=2880.887 E(IMPR)=253.881 E(VDW )=939.294 E(ELEC)=-22843.583 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=72.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10731.746 E(kin)=4848.810 temperature=275.476 | | Etotal =-15580.556 grad(E)=25.539 E(BOND)=1758.523 E(ANGL)=1332.281 | | E(DIHE)=2872.041 E(IMPR)=269.531 E(VDW )=959.271 E(ELEC)=-22863.535 | | E(HARM)=0.000 E(CDIH)=12.137 E(NCS )=0.000 E(NOE )=79.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.080 E(kin)=29.608 temperature=1.682 | | Etotal =40.966 grad(E)=0.245 E(BOND)=32.251 E(ANGL)=29.916 | | E(DIHE)=6.122 E(IMPR)=12.309 E(VDW )=30.188 E(ELEC)=34.344 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=7.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10551.488 E(kin)=4864.825 temperature=276.386 | | Etotal =-15416.313 grad(E)=25.799 E(BOND)=1787.815 E(ANGL)=1349.368 | | E(DIHE)=2867.344 E(IMPR)=273.834 E(VDW )=983.658 E(ELEC)=-22765.321 | | E(HARM)=0.000 E(CDIH)=11.689 E(NCS )=0.000 E(NOE )=75.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=206.469 E(kin)=39.889 temperature=2.266 | | Etotal =186.221 grad(E)=0.341 E(BOND)=41.498 E(ANGL)=40.014 | | E(DIHE)=6.306 E(IMPR)=16.499 E(VDW )=66.282 E(ELEC)=156.179 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=6.784 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00845 0.00252 0.01525 ang. mom. [amu A/ps] : 112029.15731 129873.12123-315852.16528 kin. ener. [Kcal/mol] : 0.10947 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-11054.319 E(kin)=4415.499 temperature=250.859 | | Etotal =-15469.818 grad(E)=26.057 E(BOND)=1752.881 E(ANGL)=1384.315 | | E(DIHE)=2880.887 E(IMPR)=334.131 E(VDW )=939.294 E(ELEC)=-22843.583 | | E(HARM)=0.000 E(CDIH)=9.959 E(NCS )=0.000 E(NOE )=72.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731366 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 731595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11569.024 E(kin)=4438.947 temperature=252.191 | | Etotal =-16007.970 grad(E)=25.004 E(BOND)=1715.453 E(ANGL)=1210.833 | | E(DIHE)=2849.428 E(IMPR)=259.549 E(VDW )=1089.863 E(ELEC)=-23214.292 | | E(HARM)=0.000 E(CDIH)=11.268 E(NCS )=0.000 E(NOE )=69.927 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11369.935 E(kin)=4463.582 temperature=253.590 | | Etotal =-15833.517 grad(E)=25.280 E(BOND)=1729.774 E(ANGL)=1256.842 | | E(DIHE)=2870.110 E(IMPR)=262.858 E(VDW )=961.501 E(ELEC)=-22997.883 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=73.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=159.701 E(kin)=36.902 temperature=2.097 | | Etotal =138.163 grad(E)=0.290 E(BOND)=30.432 E(ANGL)=41.077 | | E(DIHE)=10.062 E(IMPR)=15.266 E(VDW )=67.141 E(ELEC)=132.313 | | E(HARM)=0.000 E(CDIH)=1.991 E(NCS )=0.000 E(NOE )=3.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 731989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732247 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11656.442 E(kin)=4366.202 temperature=248.058 | | Etotal =-16022.645 grad(E)=24.996 E(BOND)=1757.990 E(ANGL)=1228.587 | | E(DIHE)=2844.186 E(IMPR)=241.377 E(VDW )=1065.102 E(ELEC)=-23241.558 | | E(HARM)=0.000 E(CDIH)=11.658 E(NCS )=0.000 E(NOE )=70.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11615.011 E(kin)=4409.208 temperature=250.501 | | Etotal =-16024.219 grad(E)=24.931 E(BOND)=1704.554 E(ANGL)=1238.063 | | E(DIHE)=2849.344 E(IMPR)=253.674 E(VDW )=1052.398 E(ELEC)=-23203.560 | | E(HARM)=0.000 E(CDIH)=11.446 E(NCS )=0.000 E(NOE )=69.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.190 E(kin)=30.892 temperature=1.755 | | Etotal =44.926 grad(E)=0.163 E(BOND)=36.916 E(ANGL)=16.912 | | E(DIHE)=5.414 E(IMPR)=11.792 E(VDW )=17.560 E(ELEC)=31.077 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11492.473 E(kin)=4436.395 temperature=252.046 | | Etotal =-15928.868 grad(E)=25.105 E(BOND)=1717.164 E(ANGL)=1247.453 | | E(DIHE)=2859.727 E(IMPR)=258.266 E(VDW )=1006.949 E(ELEC)=-23100.722 | | E(HARM)=0.000 E(CDIH)=10.753 E(NCS )=0.000 E(NOE )=71.542 | | 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 100 steps ----------------------- | E(kin)+E(total)=168.484 E(kin)=43.557 temperature=2.475 | | Etotal =140.162 grad(E)=0.293 E(BOND)=36.103 E(ANGL)=32.785 | | E(DIHE)=13.156 E(IMPR)=14.392 E(VDW )=66.886 E(ELEC)=140.755 | | E(HARM)=0.000 E(CDIH)=2.528 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 732750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 732966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 733419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11783.476 E(kin)=4367.668 temperature=248.141 | | Etotal =-16151.144 grad(E)=24.771 E(BOND)=1675.280 E(ANGL)=1195.974 | | E(DIHE)=2867.937 E(IMPR)=244.204 E(VDW )=1079.567 E(ELEC)=-23303.184 | | E(HARM)=0.000 E(CDIH)=10.399 E(NCS )=0.000 E(NOE )=78.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11733.929 E(kin)=4416.117 temperature=250.894 | | Etotal =-16150.046 grad(E)=24.746 E(BOND)=1689.452 E(ANGL)=1195.656 | | E(DIHE)=2850.106 E(IMPR)=255.030 E(VDW )=1044.142 E(ELEC)=-23266.702 | | E(HARM)=0.000 E(CDIH)=9.740 E(NCS )=0.000 E(NOE )=72.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.391 E(kin)=24.805 temperature=1.409 | | Etotal =47.077 grad(E)=0.131 E(BOND)=31.668 E(ANGL)=20.571 | | E(DIHE)=6.948 E(IMPR)=10.657 E(VDW )=13.718 E(ELEC)=42.498 | | E(HARM)=0.000 E(CDIH)=1.660 E(NCS )=0.000 E(NOE )=6.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11572.958 E(kin)=4429.636 temperature=251.662 | | Etotal =-16002.594 grad(E)=24.986 E(BOND)=1707.927 E(ANGL)=1230.187 | | E(DIHE)=2856.520 E(IMPR)=257.187 E(VDW )=1019.347 E(ELEC)=-23156.049 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=71.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=180.814 E(kin)=39.513 temperature=2.245 | | Etotal =157.184 grad(E)=0.303 E(BOND)=37.066 E(ANGL)=38.129 | | E(DIHE)=12.331 E(IMPR)=13.352 E(VDW )=57.902 E(ELEC)=141.181 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=5.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 733954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 734845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735532 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11785.368 E(kin)=4393.170 temperature=249.590 | | Etotal =-16178.538 grad(E)=24.837 E(BOND)=1672.198 E(ANGL)=1205.705 | | E(DIHE)=2869.510 E(IMPR)=256.915 E(VDW )=1030.337 E(ELEC)=-23287.434 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=66.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11760.823 E(kin)=4401.608 temperature=250.069 | | Etotal =-16162.431 grad(E)=24.706 E(BOND)=1688.639 E(ANGL)=1211.136 | | E(DIHE)=2860.023 E(IMPR)=249.264 E(VDW )=1061.799 E(ELEC)=-23313.765 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=72.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.763 E(kin)=26.824 temperature=1.524 | | Etotal =35.473 grad(E)=0.169 E(BOND)=27.980 E(ANGL)=22.118 | | E(DIHE)=8.885 E(IMPR)=11.060 E(VDW )=34.507 E(ELEC)=23.489 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=2.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11619.924 E(kin)=4422.629 temperature=251.264 | | Etotal =-16042.553 grad(E)=24.916 E(BOND)=1703.105 E(ANGL)=1225.424 | | E(DIHE)=2857.396 E(IMPR)=255.206 E(VDW )=1029.960 E(ELEC)=-23195.478 | | E(HARM)=0.000 E(CDIH)=9.929 E(NCS )=0.000 E(NOE )=71.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=176.892 E(kin)=38.705 temperature=2.199 | | Etotal =153.737 grad(E)=0.301 E(BOND)=35.999 E(ANGL)=35.787 | | E(DIHE)=11.665 E(IMPR)=13.269 E(VDW )=56.126 E(ELEC)=140.538 | | E(HARM)=0.000 E(CDIH)=2.346 E(NCS )=0.000 E(NOE )=4.868 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.01446 0.00850 -0.00727 ang. mom. [amu A/ps] : 73552.37500 -40770.51961-217860.38189 kin. ener. [Kcal/mol] : 0.11786 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-12041.532 E(kin)=4041.516 temperature=229.611 | | Etotal =-16083.049 grad(E)=25.351 E(BOND)=1647.680 E(ANGL)=1242.826 | | E(DIHE)=2869.510 E(IMPR)=339.802 E(VDW )=1030.337 E(ELEC)=-23287.434 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=66.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 735404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12640.596 E(kin)=4007.312 temperature=227.668 | | Etotal =-16647.908 grad(E)=24.082 E(BOND)=1593.323 E(ANGL)=1126.891 | | E(DIHE)=2848.872 E(IMPR)=234.334 E(VDW )=1068.294 E(ELEC)=-23598.701 | | E(HARM)=0.000 E(CDIH)=11.148 E(NCS )=0.000 E(NOE )=67.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12441.703 E(kin)=4032.754 temperature=229.114 | | Etotal =-16474.457 grad(E)=24.309 E(BOND)=1616.032 E(ANGL)=1162.519 | | E(DIHE)=2856.911 E(IMPR)=248.035 E(VDW )=1042.980 E(ELEC)=-23482.152 | | E(HARM)=0.000 E(CDIH)=10.238 E(NCS )=0.000 E(NOE )=70.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.241 E(kin)=47.484 temperature=2.698 | | Etotal =129.266 grad(E)=0.271 E(BOND)=44.666 E(ANGL)=30.309 | | E(DIHE)=5.938 E(IMPR)=18.303 E(VDW )=13.089 E(ELEC)=72.049 | | E(HARM)=0.000 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=4.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 735405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 735859 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12759.358 E(kin)=3947.625 temperature=224.277 | | Etotal =-16706.983 grad(E)=23.765 E(BOND)=1613.943 E(ANGL)=1111.064 | | E(DIHE)=2849.547 E(IMPR)=221.444 E(VDW )=1187.610 E(ELEC)=-23778.142 | | E(HARM)=0.000 E(CDIH)=5.695 E(NCS )=0.000 E(NOE )=81.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12723.794 E(kin)=3972.981 temperature=225.718 | | Etotal =-16696.775 grad(E)=23.898 E(BOND)=1598.098 E(ANGL)=1122.613 | | E(DIHE)=2845.290 E(IMPR)=242.087 E(VDW )=1155.584 E(ELEC)=-23738.690 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=71.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.869 E(kin)=24.572 temperature=1.396 | | Etotal =34.704 grad(E)=0.182 E(BOND)=38.616 E(ANGL)=24.113 | | E(DIHE)=5.602 E(IMPR)=10.929 E(VDW )=40.662 E(ELEC)=62.856 | | E(HARM)=0.000 E(CDIH)=1.467 E(NCS )=0.000 E(NOE )=8.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12582.749 E(kin)=4002.867 temperature=227.416 | | Etotal =-16585.616 grad(E)=24.103 E(BOND)=1607.065 E(ANGL)=1142.566 | | E(DIHE)=2851.100 E(IMPR)=245.061 E(VDW )=1099.282 E(ELEC)=-23610.421 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=71.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.064 E(kin)=48.192 temperature=2.738 | | Etotal =145.991 grad(E)=0.309 E(BOND)=42.703 E(ANGL)=33.885 | | E(DIHE)=8.190 E(IMPR)=15.365 E(VDW )=63.893 E(ELEC)=144.996 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=6.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 736407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 736886 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 737278 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12839.724 E(kin)=3984.122 temperature=226.351 | | Etotal =-16823.846 grad(E)=23.730 E(BOND)=1590.288 E(ANGL)=1149.456 | | E(DIHE)=2857.091 E(IMPR)=209.152 E(VDW )=1138.842 E(ELEC)=-23846.516 | | E(HARM)=0.000 E(CDIH)=9.967 E(NCS )=0.000 E(NOE )=67.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12761.838 E(kin)=3971.519 temperature=225.635 | | Etotal =-16733.357 grad(E)=23.830 E(BOND)=1603.178 E(ANGL)=1124.381 | | E(DIHE)=2848.144 E(IMPR)=238.205 E(VDW )=1193.074 E(ELEC)=-23826.650 | | E(HARM)=0.000 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=75.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.023 E(kin)=26.578 temperature=1.510 | | Etotal =50.472 grad(E)=0.142 E(BOND)=30.110 E(ANGL)=15.313 | | E(DIHE)=10.492 E(IMPR)=11.267 E(VDW )=22.386 E(ELEC)=36.822 | | E(HARM)=0.000 E(CDIH)=2.391 E(NCS )=0.000 E(NOE )=9.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12642.445 E(kin)=3992.418 temperature=226.822 | | Etotal =-16634.863 grad(E)=24.012 E(BOND)=1605.769 E(ANGL)=1136.505 | | E(DIHE)=2850.115 E(IMPR)=242.776 E(VDW )=1130.546 E(ELEC)=-23682.497 | | E(HARM)=0.000 E(CDIH)=9.306 E(NCS )=0.000 E(NOE )=72.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.618 E(kin)=44.745 temperature=2.542 | | Etotal =141.098 grad(E)=0.295 E(BOND)=39.004 E(ANGL)=30.284 | | E(DIHE)=9.130 E(IMPR)=14.496 E(VDW )=69.595 E(ELEC)=157.664 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=7.940 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 737824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 738834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12901.830 E(kin)=3931.106 temperature=223.339 | | Etotal =-16832.936 grad(E)=23.776 E(BOND)=1614.090 E(ANGL)=1134.537 | | E(DIHE)=2861.886 E(IMPR)=246.535 E(VDW )=1177.712 E(ELEC)=-23949.874 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=71.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12867.829 E(kin)=3966.991 temperature=225.377 | | Etotal =-16834.820 grad(E)=23.630 E(BOND)=1585.225 E(ANGL)=1114.290 | | E(DIHE)=2857.681 E(IMPR)=232.245 E(VDW )=1183.704 E(ELEC)=-23890.294 | | E(HARM)=0.000 E(CDIH)=10.940 E(NCS )=0.000 E(NOE )=71.389 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.201 E(kin)=18.990 temperature=1.079 | | Etotal =25.590 grad(E)=0.159 E(BOND)=33.046 E(ANGL)=18.163 | | E(DIHE)=6.013 E(IMPR)=7.698 E(VDW )=31.903 E(ELEC)=46.169 | | E(HARM)=0.000 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=8.621 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12698.791 E(kin)=3986.061 temperature=226.461 | | Etotal =-16684.852 grad(E)=23.917 E(BOND)=1600.633 E(ANGL)=1130.951 | | E(DIHE)=2852.007 E(IMPR)=240.143 E(VDW )=1143.835 E(ELEC)=-23734.446 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=72.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.891 E(kin)=41.388 temperature=2.351 | | Etotal =150.306 grad(E)=0.315 E(BOND)=38.641 E(ANGL)=29.374 | | E(DIHE)=9.072 E(IMPR)=13.900 E(VDW )=66.459 E(ELEC)=165.144 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=8.133 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00566 0.00192 -0.02777 ang. mom. [amu A/ps] : -83756.97048 -58917.45901 218477.97689 kin. ener. [Kcal/mol] : 0.28472 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-13292.430 E(kin)=3508.012 temperature=199.301 | | Etotal =-16800.441 grad(E)=23.906 E(BOND)=1591.541 E(ANGL)=1168.350 | | E(DIHE)=2861.886 E(IMPR)=267.765 E(VDW )=1177.712 E(ELEC)=-23949.874 | | E(HARM)=0.000 E(CDIH)=10.821 E(NCS )=0.000 E(NOE )=71.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 739311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 739929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13749.164 E(kin)=3570.558 temperature=202.855 | | Etotal =-17319.721 grad(E)=22.777 E(BOND)=1551.504 E(ANGL)=1016.100 | | E(DIHE)=2844.946 E(IMPR)=206.803 E(VDW )=1224.922 E(ELEC)=-24242.179 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=68.379 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13578.641 E(kin)=3577.744 temperature=203.263 | | Etotal =-17156.385 grad(E)=22.786 E(BOND)=1529.512 E(ANGL)=1024.387 | | E(DIHE)=2849.605 E(IMPR)=220.967 E(VDW )=1182.412 E(ELEC)=-24046.038 | | E(HARM)=0.000 E(CDIH)=10.605 E(NCS )=0.000 E(NOE )=72.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=127.704 E(kin)=39.102 temperature=2.222 | | Etotal =107.140 grad(E)=0.379 E(BOND)=29.786 E(ANGL)=30.893 | | E(DIHE)=4.011 E(IMPR)=13.050 E(VDW )=33.258 E(ELEC)=97.203 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=2.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 740215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 740973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 741866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13834.483 E(kin)=3575.509 temperature=203.136 | | Etotal =-17409.992 grad(E)=22.235 E(BOND)=1510.870 E(ANGL)=965.396 | | E(DIHE)=2850.361 E(IMPR)=216.602 E(VDW )=1267.347 E(ELEC)=-24301.286 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=70.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13823.593 E(kin)=3529.939 temperature=200.547 | | Etotal =-17353.533 grad(E)=22.429 E(BOND)=1515.592 E(ANGL)=991.047 | | E(DIHE)=2840.704 E(IMPR)=210.860 E(VDW )=1260.647 E(ELEC)=-24255.432 | | E(HARM)=0.000 E(CDIH)=9.441 E(NCS )=0.000 E(NOE )=73.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.560 E(kin)=27.894 temperature=1.585 | | Etotal =25.392 grad(E)=0.265 E(BOND)=24.325 E(ANGL)=21.664 | | E(DIHE)=4.573 E(IMPR)=7.062 E(VDW )=8.873 E(ELEC)=25.518 | | E(HARM)=0.000 E(CDIH)=1.303 E(NCS )=0.000 E(NOE )=5.094 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13701.117 E(kin)=3553.842 temperature=201.905 | | Etotal =-17254.959 grad(E)=22.608 E(BOND)=1522.552 E(ANGL)=1007.717 | | E(DIHE)=2845.154 E(IMPR)=215.914 E(VDW )=1221.530 E(ELEC)=-24150.735 | | E(HARM)=0.000 E(CDIH)=10.023 E(NCS )=0.000 E(NOE )=72.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=152.616 E(kin)=41.531 temperature=2.360 | | Etotal =125.613 grad(E)=0.373 E(BOND)=28.070 E(ANGL)=31.460 | | E(DIHE)=6.189 E(IMPR)=11.645 E(VDW )=46.071 E(ELEC)=126.535 | | E(HARM)=0.000 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=3.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 742622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 743623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 744811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13894.757 E(kin)=3541.306 temperature=201.193 | | Etotal =-17436.064 grad(E)=21.959 E(BOND)=1503.466 E(ANGL)=988.516 | | E(DIHE)=2851.840 E(IMPR)=213.297 E(VDW )=1269.171 E(ELEC)=-24345.821 | | E(HARM)=0.000 E(CDIH)=8.484 E(NCS )=0.000 E(NOE )=74.984 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13884.860 E(kin)=3526.310 temperature=200.341 | | Etotal =-17411.169 grad(E)=22.325 E(BOND)=1515.171 E(ANGL)=995.235 | | E(DIHE)=2847.055 E(IMPR)=211.864 E(VDW )=1321.427 E(ELEC)=-24379.584 | | E(HARM)=0.000 E(CDIH)=7.886 E(NCS )=0.000 E(NOE )=69.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.439 E(kin)=27.966 temperature=1.589 | | Etotal =29.431 grad(E)=0.315 E(BOND)=25.971 E(ANGL)=20.283 | | E(DIHE)=4.084 E(IMPR)=7.228 E(VDW )=31.934 E(ELEC)=38.380 | | E(HARM)=0.000 E(CDIH)=1.447 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13762.365 E(kin)=3544.664 temperature=201.384 | | Etotal =-17307.029 grad(E)=22.513 E(BOND)=1520.092 E(ANGL)=1003.556 | | E(DIHE)=2845.788 E(IMPR)=214.564 E(VDW )=1254.829 E(ELEC)=-24227.018 | | E(HARM)=0.000 E(CDIH)=9.311 E(NCS )=0.000 E(NOE )=71.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.054 E(kin)=39.737 temperature=2.258 | | Etotal =127.399 grad(E)=0.379 E(BOND)=27.608 E(ANGL)=28.837 | | E(DIHE)=5.648 E(IMPR)=10.558 E(VDW )=63.029 E(ELEC)=151.008 | | E(HARM)=0.000 E(CDIH)=2.034 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 745364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 746213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13910.623 E(kin)=3565.450 temperature=202.565 | | Etotal =-17476.072 grad(E)=21.989 E(BOND)=1489.987 E(ANGL)=977.933 | | E(DIHE)=2837.458 E(IMPR)=221.540 E(VDW )=1274.155 E(ELEC)=-24358.950 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=76.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13912.728 E(kin)=3523.076 temperature=200.157 | | Etotal =-17435.804 grad(E)=22.277 E(BOND)=1504.401 E(ANGL)=995.543 | | E(DIHE)=2840.797 E(IMPR)=217.001 E(VDW )=1253.182 E(ELEC)=-24325.780 | | E(HARM)=0.000 E(CDIH)=8.341 E(NCS )=0.000 E(NOE )=70.711 | | 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)=14.174 E(kin)=23.360 temperature=1.327 | | Etotal =25.565 grad(E)=0.184 E(BOND)=25.401 E(ANGL)=16.600 | | E(DIHE)=5.805 E(IMPR)=7.265 E(VDW )=11.005 E(ELEC)=23.928 | | E(HARM)=0.000 E(CDIH)=1.858 E(NCS )=0.000 E(NOE )=3.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13799.956 E(kin)=3539.267 temperature=201.077 | | Etotal =-17339.223 grad(E)=22.454 E(BOND)=1516.169 E(ANGL)=1001.553 | | E(DIHE)=2844.540 E(IMPR)=215.173 E(VDW )=1254.417 E(ELEC)=-24251.709 | | E(HARM)=0.000 E(CDIH)=9.068 E(NCS )=0.000 E(NOE )=71.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.070 E(kin)=37.525 temperature=2.132 | | Etotal =124.280 grad(E)=0.356 E(BOND)=27.913 E(ANGL)=26.545 | | E(DIHE)=6.084 E(IMPR)=9.895 E(VDW )=54.866 E(ELEC)=138.110 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=3.826 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00354 -0.00687 -0.00156 ang. mom. [amu A/ps] : 154772.11424-151942.84113-172361.01137 kin. ener. [Kcal/mol] : 0.02196 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-14448.699 E(kin)=3004.328 temperature=170.685 | | Etotal =-17453.027 grad(E)=22.060 E(BOND)=1469.879 E(ANGL)=1010.559 | | E(DIHE)=2837.458 E(IMPR)=232.068 E(VDW )=1274.155 E(ELEC)=-24358.950 | | E(HARM)=0.000 E(CDIH)=5.561 E(NCS )=0.000 E(NOE )=76.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 747442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 747804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14795.535 E(kin)=3122.485 temperature=177.398 | | Etotal =-17918.019 grad(E)=20.912 E(BOND)=1386.127 E(ANGL)=915.740 | | E(DIHE)=2837.611 E(IMPR)=193.345 E(VDW )=1325.487 E(ELEC)=-24661.255 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=74.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14648.095 E(kin)=3124.598 temperature=177.518 | | Etotal =-17772.692 grad(E)=21.224 E(BOND)=1410.755 E(ANGL)=930.811 | | E(DIHE)=2839.524 E(IMPR)=202.882 E(VDW )=1217.012 E(ELEC)=-24452.499 | | E(HARM)=0.000 E(CDIH)=6.641 E(NCS )=0.000 E(NOE )=72.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.919 E(kin)=31.647 temperature=1.798 | | Etotal =105.892 grad(E)=0.251 E(BOND)=28.367 E(ANGL)=22.567 | | E(DIHE)=3.445 E(IMPR)=7.803 E(VDW )=41.664 E(ELEC)=94.915 | | E(HARM)=0.000 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=6.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 748348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 748729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 749456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14881.622 E(kin)=3068.550 temperature=174.334 | | Etotal =-17950.172 grad(E)=21.190 E(BOND)=1437.505 E(ANGL)=874.505 | | E(DIHE)=2850.714 E(IMPR)=192.890 E(VDW )=1459.414 E(ELEC)=-24847.817 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=74.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14843.527 E(kin)=3090.317 temperature=175.571 | | Etotal =-17933.844 grad(E)=20.897 E(BOND)=1399.602 E(ANGL)=903.906 | | E(DIHE)=2845.026 E(IMPR)=191.919 E(VDW )=1441.104 E(ELEC)=-24794.039 | | E(HARM)=0.000 E(CDIH)=7.829 E(NCS )=0.000 E(NOE )=70.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.269 E(kin)=22.939 temperature=1.303 | | Etotal =28.713 grad(E)=0.159 E(BOND)=20.289 E(ANGL)=11.436 | | E(DIHE)=4.484 E(IMPR)=6.072 E(VDW )=47.111 E(ELEC)=62.503 | | E(HARM)=0.000 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=2.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14745.811 E(kin)=3107.457 temperature=176.545 | | Etotal =-17853.268 grad(E)=21.060 E(BOND)=1405.179 E(ANGL)=917.358 | | E(DIHE)=2842.275 E(IMPR)=197.400 E(VDW )=1329.058 E(ELEC)=-24623.269 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=71.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.817 E(kin)=32.521 temperature=1.848 | | Etotal =111.854 grad(E)=0.266 E(BOND)=25.283 E(ANGL)=22.383 | | E(DIHE)=4.853 E(IMPR)=8.884 E(VDW )=120.549 E(ELEC)=188.733 | | E(HARM)=0.000 E(CDIH)=1.841 E(NCS )=0.000 E(NOE )=4.770 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 749899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 750847 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14982.028 E(kin)=3088.228 temperature=175.452 | | Etotal =-18070.256 grad(E)=20.640 E(BOND)=1392.203 E(ANGL)=899.944 | | E(DIHE)=2837.855 E(IMPR)=184.366 E(VDW )=1372.529 E(ELEC)=-24836.551 | | E(HARM)=0.000 E(CDIH)=8.163 E(NCS )=0.000 E(NOE )=71.236 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14936.435 E(kin)=3092.420 temperature=175.690 | | Etotal =-18028.855 grad(E)=20.729 E(BOND)=1390.902 E(ANGL)=885.357 | | E(DIHE)=2842.060 E(IMPR)=183.599 E(VDW )=1402.786 E(ELEC)=-24811.781 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=69.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.254 E(kin)=20.146 temperature=1.145 | | Etotal =28.570 grad(E)=0.149 E(BOND)=21.427 E(ANGL)=14.024 | | E(DIHE)=4.107 E(IMPR)=9.748 E(VDW )=24.049 E(ELEC)=26.778 | | E(HARM)=0.000 E(CDIH)=1.552 E(NCS )=0.000 E(NOE )=3.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14809.352 E(kin)=3102.445 temperature=176.260 | | Etotal =-17911.797 grad(E)=20.950 E(BOND)=1400.420 E(ANGL)=906.691 | | E(DIHE)=2842.203 E(IMPR)=192.800 E(VDW )=1353.634 E(ELEC)=-24686.106 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=70.892 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=138.372 E(kin)=29.843 temperature=1.695 | | Etotal =124.355 grad(E)=0.281 E(BOND)=24.990 E(ANGL)=25.043 | | E(DIHE)=4.619 E(IMPR)=11.253 E(VDW )=105.303 E(ELEC)=178.558 | | E(HARM)=0.000 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=4.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 751032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 751678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 752439 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14980.055 E(kin)=3089.114 temperature=175.502 | | Etotal =-18069.169 grad(E)=20.658 E(BOND)=1394.138 E(ANGL)=911.907 | | E(DIHE)=2837.001 E(IMPR)=188.145 E(VDW )=1413.002 E(ELEC)=-24900.432 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=77.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14960.186 E(kin)=3079.973 temperature=174.983 | | Etotal =-18040.159 grad(E)=20.708 E(BOND)=1386.983 E(ANGL)=888.863 | | E(DIHE)=2837.769 E(IMPR)=189.545 E(VDW )=1390.260 E(ELEC)=-24811.350 | | E(HARM)=0.000 E(CDIH)=8.320 E(NCS )=0.000 E(NOE )=69.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.913 E(kin)=19.931 temperature=1.132 | | Etotal =21.271 grad(E)=0.120 E(BOND)=19.071 E(ANGL)=15.739 | | E(DIHE)=4.850 E(IMPR)=8.470 E(VDW )=12.024 E(ELEC)=33.265 | | E(HARM)=0.000 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=3.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14847.061 E(kin)=3096.827 temperature=175.941 | | Etotal =-17943.888 grad(E)=20.889 E(BOND)=1397.061 E(ANGL)=902.234 | | E(DIHE)=2841.095 E(IMPR)=191.986 E(VDW )=1362.791 E(ELEC)=-24717.417 | | E(HARM)=0.000 E(CDIH)=7.832 E(NCS )=0.000 E(NOE )=70.531 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.607 E(kin)=29.359 temperature=1.668 | | Etotal =121.658 grad(E)=0.272 E(BOND)=24.355 E(ANGL)=24.328 | | E(DIHE)=5.056 E(IMPR)=10.719 E(VDW )=92.759 E(ELEC)=164.712 | | E(HARM)=0.000 E(CDIH)=1.759 E(NCS )=0.000 E(NOE )=4.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.00997 0.00098 -0.03141 ang. mom. [amu A/ps] :-123735.44040 14542.62036 24802.01249 kin. ener. [Kcal/mol] : 0.38346 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-15381.647 E(kin)=2656.225 temperature=150.909 | | Etotal =-18037.872 grad(E)=20.824 E(BOND)=1384.393 E(ANGL)=943.097 | | E(DIHE)=2837.001 E(IMPR)=197.997 E(VDW )=1413.002 E(ELEC)=-24900.432 | | E(HARM)=0.000 E(CDIH)=9.624 E(NCS )=0.000 E(NOE )=77.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 752729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 753100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15826.521 E(kin)=2660.551 temperature=151.154 | | Etotal =-18487.072 grad(E)=19.471 E(BOND)=1330.015 E(ANGL)=797.801 | | E(DIHE)=2845.490 E(IMPR)=172.748 E(VDW )=1469.363 E(ELEC)=-25178.101 | | E(HARM)=0.000 E(CDIH)=8.699 E(NCS )=0.000 E(NOE )=66.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15667.687 E(kin)=2694.360 temperature=153.075 | | Etotal =-18362.047 grad(E)=19.791 E(BOND)=1334.219 E(ANGL)=819.970 | | E(DIHE)=2842.949 E(IMPR)=176.471 E(VDW )=1408.100 E(ELEC)=-25018.610 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=66.937 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.816 E(kin)=33.729 temperature=1.916 | | Etotal =105.991 grad(E)=0.304 E(BOND)=23.863 E(ANGL)=31.949 | | E(DIHE)=5.157 E(IMPR)=9.641 E(VDW )=33.274 E(ELEC)=91.941 | | E(HARM)=0.000 E(CDIH)=1.666 E(NCS )=0.000 E(NOE )=5.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 753556 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15952.389 E(kin)=2631.688 temperature=149.515 | | Etotal =-18584.077 grad(E)=19.358 E(BOND)=1314.923 E(ANGL)=780.057 | | E(DIHE)=2849.724 E(IMPR)=164.331 E(VDW )=1566.099 E(ELEC)=-25334.838 | | E(HARM)=0.000 E(CDIH)=5.899 E(NCS )=0.000 E(NOE )=69.728 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15892.385 E(kin)=2654.641 temperature=150.819 | | Etotal =-18547.026 grad(E)=19.398 E(BOND)=1314.221 E(ANGL)=798.778 | | E(DIHE)=2846.261 E(IMPR)=164.027 E(VDW )=1507.534 E(ELEC)=-25254.011 | | E(HARM)=0.000 E(CDIH)=6.769 E(NCS )=0.000 E(NOE )=69.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.781 E(kin)=17.571 temperature=0.998 | | Etotal =45.435 grad(E)=0.139 E(BOND)=24.452 E(ANGL)=15.154 | | E(DIHE)=2.868 E(IMPR)=5.198 E(VDW )=34.746 E(ELEC)=68.465 | | E(HARM)=0.000 E(CDIH)=1.667 E(NCS )=0.000 E(NOE )=2.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15780.036 E(kin)=2674.500 temperature=151.947 | | Etotal =-18454.536 grad(E)=19.595 E(BOND)=1324.220 E(ANGL)=809.374 | | E(DIHE)=2844.605 E(IMPR)=170.249 E(VDW )=1457.817 E(ELEC)=-25136.310 | | E(HARM)=0.000 E(CDIH)=7.342 E(NCS )=0.000 E(NOE )=68.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.226 E(kin)=33.430 temperature=1.899 | | Etotal =123.303 grad(E)=0.308 E(BOND)=26.146 E(ANGL)=27.156 | | E(DIHE)=4.489 E(IMPR)=9.935 E(VDW )=60.241 E(ELEC)=142.912 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 754298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 754911 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15980.031 E(kin)=2660.046 temperature=151.126 | | Etotal =-18640.077 grad(E)=19.198 E(BOND)=1310.214 E(ANGL)=780.055 | | E(DIHE)=2835.674 E(IMPR)=163.900 E(VDW )=1456.224 E(ELEC)=-25266.167 | | E(HARM)=0.000 E(CDIH)=7.593 E(NCS )=0.000 E(NOE )=72.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15968.068 E(kin)=2644.476 temperature=150.241 | | Etotal =-18612.544 grad(E)=19.259 E(BOND)=1306.595 E(ANGL)=795.104 | | E(DIHE)=2847.372 E(IMPR)=165.916 E(VDW )=1527.853 E(ELEC)=-25334.371 | | E(HARM)=0.000 E(CDIH)=8.213 E(NCS )=0.000 E(NOE )=70.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.498 E(kin)=14.094 temperature=0.801 | | Etotal =16.388 grad(E)=0.107 E(BOND)=26.397 E(ANGL)=11.655 | | E(DIHE)=5.085 E(IMPR)=6.515 E(VDW )=36.363 E(ELEC)=35.711 | | E(HARM)=0.000 E(CDIH)=1.793 E(NCS )=0.000 E(NOE )=4.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15842.713 E(kin)=2664.492 temperature=151.378 | | Etotal =-18507.206 grad(E)=19.483 E(BOND)=1318.345 E(ANGL)=804.617 | | E(DIHE)=2845.528 E(IMPR)=168.804 E(VDW )=1481.162 E(ELEC)=-25202.331 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=69.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.795 E(kin)=31.806 temperature=1.807 | | Etotal =125.592 grad(E)=0.303 E(BOND)=27.515 E(ANGL)=24.128 | | E(DIHE)=4.874 E(IMPR)=9.172 E(VDW )=62.850 E(ELEC)=150.858 | | E(HARM)=0.000 E(CDIH)=1.820 E(NCS )=0.000 E(NOE )=4.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 755377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15964.981 E(kin)=2630.801 temperature=149.464 | | Etotal =-18595.782 grad(E)=19.204 E(BOND)=1292.896 E(ANGL)=807.888 | | E(DIHE)=2838.353 E(IMPR)=175.443 E(VDW )=1438.311 E(ELEC)=-25226.779 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=70.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15975.518 E(kin)=2637.488 temperature=149.844 | | Etotal =-18613.006 grad(E)=19.237 E(BOND)=1302.713 E(ANGL)=799.691 | | E(DIHE)=2836.221 E(IMPR)=167.153 E(VDW )=1415.127 E(ELEC)=-25210.205 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=68.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.511 E(kin)=14.361 temperature=0.816 | | Etotal =16.152 grad(E)=0.077 E(BOND)=21.699 E(ANGL)=12.295 | | E(DIHE)=5.763 E(IMPR)=5.799 E(VDW )=28.656 E(ELEC)=36.181 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=1.972 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15875.914 E(kin)=2657.741 temperature=150.995 | | Etotal =-18533.656 grad(E)=19.421 E(BOND)=1314.437 E(ANGL)=803.386 | | E(DIHE)=2843.201 E(IMPR)=168.392 E(VDW )=1464.654 E(ELEC)=-25204.299 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=69.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.772 E(kin)=30.773 temperature=1.748 | | Etotal =118.296 grad(E)=0.286 E(BOND)=27.043 E(ANGL)=21.885 | | E(DIHE)=6.508 E(IMPR)=8.486 E(VDW )=63.131 E(ELEC)=131.938 | | E(HARM)=0.000 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=4.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00569 0.00420 -0.01054 ang. mom. [amu A/ps] : -92729.58232 9477.87995 25719.61254 kin. ener. [Kcal/mol] : 0.05684 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-16374.446 E(kin)=2187.904 temperature=124.302 | | Etotal =-18562.351 grad(E)=19.390 E(BOND)=1292.896 E(ANGL)=834.931 | | E(DIHE)=2838.353 E(IMPR)=181.831 E(VDW )=1438.311 E(ELEC)=-25226.779 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=70.953 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 756424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 756560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16826.840 E(kin)=2222.487 temperature=126.267 | | Etotal =-19049.327 grad(E)=17.936 E(BOND)=1200.885 E(ANGL)=716.892 | | E(DIHE)=2823.460 E(IMPR)=146.015 E(VDW )=1465.439 E(ELEC)=-25477.031 | | E(HARM)=0.000 E(CDIH)=6.791 E(NCS )=0.000 E(NOE )=68.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16651.685 E(kin)=2255.812 temperature=128.160 | | Etotal =-18907.497 grad(E)=18.272 E(BOND)=1220.950 E(ANGL)=737.025 | | E(DIHE)=2828.677 E(IMPR)=161.229 E(VDW )=1410.400 E(ELEC)=-25343.032 | | E(HARM)=0.000 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=69.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=143.224 E(kin)=29.042 temperature=1.650 | | Etotal =122.940 grad(E)=0.320 E(BOND)=23.955 E(ANGL)=25.665 | | E(DIHE)=3.237 E(IMPR)=6.615 E(VDW )=20.779 E(ELEC)=85.130 | | E(HARM)=0.000 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=2.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 757083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 757798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16928.759 E(kin)=2200.273 temperature=125.005 | | Etotal =-19129.032 grad(E)=17.777 E(BOND)=1209.167 E(ANGL)=680.552 | | E(DIHE)=2843.319 E(IMPR)=162.492 E(VDW )=1597.398 E(ELEC)=-25702.783 | | E(HARM)=0.000 E(CDIH)=5.974 E(NCS )=0.000 E(NOE )=74.847 | | 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)=-16881.893 E(kin)=2212.074 temperature=125.675 | | Etotal =-19093.968 grad(E)=17.848 E(BOND)=1205.810 E(ANGL)=694.856 | | E(DIHE)=2839.202 E(IMPR)=152.250 E(VDW )=1542.050 E(ELEC)=-25604.469 | | E(HARM)=0.000 E(CDIH)=7.760 E(NCS )=0.000 E(NOE )=68.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.076 E(kin)=12.582 temperature=0.715 | | Etotal =31.473 grad(E)=0.163 E(BOND)=20.442 E(ANGL)=12.256 | | E(DIHE)=6.909 E(IMPR)=5.380 E(VDW )=36.114 E(ELEC)=71.559 | | E(HARM)=0.000 E(CDIH)=1.033 E(NCS )=0.000 E(NOE )=3.081 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-16766.789 E(kin)=2233.943 temperature=126.917 | | Etotal =-19000.732 grad(E)=18.060 E(BOND)=1213.380 E(ANGL)=715.940 | | E(DIHE)=2833.939 E(IMPR)=156.740 E(VDW )=1476.225 E(ELEC)=-25473.750 | | E(HARM)=0.000 E(CDIH)=7.949 E(NCS )=0.000 E(NOE )=68.844 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.783 E(kin)=31.291 temperature=1.778 | | Etotal =129.403 grad(E)=0.331 E(BOND)=23.520 E(ANGL)=29.138 | | E(DIHE)=7.537 E(IMPR)=7.517 E(VDW )=72.117 E(ELEC)=152.549 | | E(HARM)=0.000 E(CDIH)=1.343 E(NCS )=0.000 E(NOE )=2.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 758422 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 759332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16976.971 E(kin)=2212.721 temperature=125.712 | | Etotal =-19189.692 grad(E)=17.386 E(BOND)=1181.792 E(ANGL)=688.348 | | E(DIHE)=2836.499 E(IMPR)=151.596 E(VDW )=1603.284 E(ELEC)=-25722.953 | | E(HARM)=0.000 E(CDIH)=6.201 E(NCS )=0.000 E(NOE )=65.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16961.955 E(kin)=2205.970 temperature=125.328 | | Etotal =-19167.926 grad(E)=17.694 E(BOND)=1198.000 E(ANGL)=691.886 | | E(DIHE)=2834.528 E(IMPR)=151.369 E(VDW )=1589.789 E(ELEC)=-25710.887 | | E(HARM)=0.000 E(CDIH)=7.811 E(NCS )=0.000 E(NOE )=69.579 | | 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)=17.809 E(kin)=14.970 temperature=0.851 | | Etotal =20.058 grad(E)=0.169 E(BOND)=23.704 E(ANGL)=12.380 | | E(DIHE)=5.041 E(IMPR)=4.754 E(VDW )=18.978 E(ELEC)=33.398 | | E(HARM)=0.000 E(CDIH)=1.791 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16831.845 E(kin)=2224.619 temperature=126.388 | | Etotal =-19056.463 grad(E)=17.938 E(BOND)=1208.253 E(ANGL)=707.922 | | E(DIHE)=2834.135 E(IMPR)=154.949 E(VDW )=1514.080 E(ELEC)=-25552.796 | | E(HARM)=0.000 E(CDIH)=7.903 E(NCS )=0.000 E(NOE )=69.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.659 E(kin)=30.022 temperature=1.706 | | Etotal =132.323 grad(E)=0.335 E(BOND)=24.671 E(ANGL)=27.307 | | E(DIHE)=6.813 E(IMPR)=7.184 E(VDW )=80.332 E(ELEC)=168.471 | | E(HARM)=0.000 E(CDIH)=1.508 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 760132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 760943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16959.202 E(kin)=2218.896 temperature=126.063 | | Etotal =-19178.098 grad(E)=17.599 E(BOND)=1170.145 E(ANGL)=693.999 | | E(DIHE)=2840.859 E(IMPR)=148.652 E(VDW )=1556.902 E(ELEC)=-25659.516 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16961.554 E(kin)=2198.553 temperature=124.907 | | Etotal =-19160.107 grad(E)=17.676 E(BOND)=1200.843 E(ANGL)=689.649 | | E(DIHE)=2842.594 E(IMPR)=151.364 E(VDW )=1587.729 E(ELEC)=-25705.132 | | E(HARM)=0.000 E(CDIH)=5.959 E(NCS )=0.000 E(NOE )=66.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.794 E(kin)=12.291 temperature=0.698 | | Etotal =12.429 grad(E)=0.120 E(BOND)=22.549 E(ANGL)=12.310 | | E(DIHE)=4.061 E(IMPR)=5.415 E(VDW )=16.644 E(ELEC)=26.427 | | E(HARM)=0.000 E(CDIH)=1.338 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16864.272 E(kin)=2218.102 temperature=126.017 | | Etotal =-19082.374 grad(E)=17.872 E(BOND)=1206.401 E(ANGL)=703.354 | | E(DIHE)=2836.250 E(IMPR)=154.053 E(VDW )=1532.492 E(ELEC)=-25590.880 | | E(HARM)=0.000 E(CDIH)=7.417 E(NCS )=0.000 E(NOE )=68.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.876 E(kin)=29.003 temperature=1.648 | | Etotal =123.227 grad(E)=0.317 E(BOND)=24.370 E(ANGL)=25.686 | | E(DIHE)=7.235 E(IMPR)=6.961 E(VDW )=76.982 E(ELEC)=160.663 | | E(HARM)=0.000 E(CDIH)=1.692 E(NCS )=0.000 E(NOE )=3.935 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00428 0.01181 -0.00642 ang. mom. [amu A/ps] : -16181.02889 57958.62595 -77223.04408 kin. ener. [Kcal/mol] : 0.07018 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-17390.440 E(kin)=1765.640 temperature=100.312 | | Etotal =-19156.080 grad(E)=17.727 E(BOND)=1170.145 E(ANGL)=716.018 | | E(DIHE)=2840.859 E(IMPR)=148.652 E(VDW )=1556.902 E(ELEC)=-25659.516 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=65.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17836.922 E(kin)=1787.196 temperature=101.536 | | Etotal =-19624.118 grad(E)=15.960 E(BOND)=1084.876 E(ANGL)=601.146 | | E(DIHE)=2843.851 E(IMPR)=131.201 E(VDW )=1625.327 E(ELEC)=-25985.271 | | E(HARM)=0.000 E(CDIH)=5.725 E(NCS )=0.000 E(NOE )=69.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17667.972 E(kin)=1814.519 temperature=103.089 | | Etotal =-19482.491 grad(E)=16.434 E(BOND)=1117.586 E(ANGL)=620.930 | | E(DIHE)=2849.209 E(IMPR)=139.694 E(VDW )=1559.283 E(ELEC)=-25841.872 | | E(HARM)=0.000 E(CDIH)=6.959 E(NCS )=0.000 E(NOE )=65.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.087 E(kin)=28.944 temperature=1.644 | | Etotal =114.134 grad(E)=0.332 E(BOND)=23.341 E(ANGL)=22.357 | | E(DIHE)=3.770 E(IMPR)=7.419 E(VDW )=30.822 E(ELEC)=102.772 | | E(HARM)=0.000 E(CDIH)=1.165 E(NCS )=0.000 E(NOE )=3.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 761572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 761941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17910.742 E(kin)=1766.155 temperature=100.341 | | Etotal =-19676.897 grad(E)=15.879 E(BOND)=1107.076 E(ANGL)=581.090 | | E(DIHE)=2842.077 E(IMPR)=129.574 E(VDW )=1750.593 E(ELEC)=-26164.894 | | E(HARM)=0.000 E(CDIH)=5.772 E(NCS )=0.000 E(NOE )=71.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17887.702 E(kin)=1768.596 temperature=100.480 | | Etotal =-19656.298 grad(E)=15.958 E(BOND)=1100.804 E(ANGL)=602.713 | | E(DIHE)=2839.045 E(IMPR)=131.777 E(VDW )=1678.905 E(ELEC)=-26084.767 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=67.887 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.654 E(kin)=13.793 temperature=0.784 | | Etotal =20.441 grad(E)=0.136 E(BOND)=19.186 E(ANGL)=11.830 | | E(DIHE)=3.787 E(IMPR)=4.800 E(VDW )=40.366 E(ELEC)=48.624 | | E(HARM)=0.000 E(CDIH)=1.533 E(NCS )=0.000 E(NOE )=2.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17777.837 E(kin)=1791.558 temperature=101.784 | | Etotal =-19569.394 grad(E)=16.196 E(BOND)=1109.195 E(ANGL)=611.822 | | E(DIHE)=2844.127 E(IMPR)=135.736 E(VDW )=1619.094 E(ELEC)=-25963.319 | | E(HARM)=0.000 E(CDIH)=7.148 E(NCS )=0.000 E(NOE )=66.803 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.849 E(kin)=32.268 temperature=1.833 | | Etotal =119.475 grad(E)=0.348 E(BOND)=22.953 E(ANGL)=20.071 | | E(DIHE)=6.333 E(IMPR)=7.397 E(VDW )=69.764 E(ELEC)=145.645 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=3.385 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 762480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 762561 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17950.688 E(kin)=1771.135 temperature=100.624 | | Etotal =-19721.824 grad(E)=15.975 E(BOND)=1092.633 E(ANGL)=587.781 | | E(DIHE)=2826.106 E(IMPR)=134.308 E(VDW )=1710.507 E(ELEC)=-26140.820 | | E(HARM)=0.000 E(CDIH)=6.660 E(NCS )=0.000 E(NOE )=61.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17934.671 E(kin)=1765.633 temperature=100.311 | | Etotal =-19700.304 grad(E)=15.867 E(BOND)=1100.649 E(ANGL)=594.919 | | E(DIHE)=2833.858 E(IMPR)=131.861 E(VDW )=1762.114 E(ELEC)=-26194.775 | | E(HARM)=0.000 E(CDIH)=6.501 E(NCS )=0.000 E(NOE )=64.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.107 E(kin)=10.206 temperature=0.580 | | Etotal =13.797 grad(E)=0.132 E(BOND)=16.794 E(ANGL)=8.319 | | E(DIHE)=6.056 E(IMPR)=4.495 E(VDW )=19.970 E(ELEC)=27.700 | | E(HARM)=0.000 E(CDIH)=0.874 E(NCS )=0.000 E(NOE )=3.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17830.115 E(kin)=1782.916 temperature=101.293 | | Etotal =-19613.031 grad(E)=16.086 E(BOND)=1106.346 E(ANGL)=606.187 | | E(DIHE)=2840.704 E(IMPR)=134.444 E(VDW )=1666.768 E(ELEC)=-26040.471 | | E(HARM)=0.000 E(CDIH)=6.932 E(NCS )=0.000 E(NOE )=66.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.009 E(kin)=29.635 temperature=1.684 | | Etotal =115.707 grad(E)=0.333 E(BOND)=21.482 E(ANGL)=18.845 | | E(DIHE)=7.899 E(IMPR)=6.822 E(VDW )=89.012 E(ELEC)=162.180 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=3.626 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 763245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 764071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17932.638 E(kin)=1754.182 temperature=99.661 | | Etotal =-19686.820 grad(E)=15.986 E(BOND)=1104.194 E(ANGL)=615.077 | | E(DIHE)=2829.787 E(IMPR)=130.307 E(VDW )=1635.368 E(ELEC)=-26075.921 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=70.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17944.887 E(kin)=1757.514 temperature=99.850 | | Etotal =-19702.401 grad(E)=15.829 E(BOND)=1091.080 E(ANGL)=594.166 | | E(DIHE)=2829.033 E(IMPR)=133.707 E(VDW )=1613.535 E(ELEC)=-26037.293 | | E(HARM)=0.000 E(CDIH)=6.607 E(NCS )=0.000 E(NOE )=66.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.106 E(kin)=10.482 temperature=0.596 | | Etotal =13.453 grad(E)=0.165 E(BOND)=14.105 E(ANGL)=10.923 | | E(DIHE)=3.018 E(IMPR)=3.132 E(VDW )=37.242 E(ELEC)=38.037 | | E(HARM)=0.000 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=3.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17858.808 E(kin)=1776.566 temperature=100.932 | | Etotal =-19635.373 grad(E)=16.022 E(BOND)=1102.530 E(ANGL)=603.182 | | E(DIHE)=2837.786 E(IMPR)=134.260 E(VDW )=1653.459 E(ELEC)=-26039.677 | | E(HARM)=0.000 E(CDIH)=6.851 E(NCS )=0.000 E(NOE )=66.235 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.905 E(kin)=28.410 temperature=1.614 | | Etotal =107.628 grad(E)=0.320 E(BOND)=20.965 E(ANGL)=17.980 | | E(DIHE)=8.638 E(IMPR)=6.121 E(VDW )=82.586 E(ELEC)=141.741 | | E(HARM)=0.000 E(CDIH)=1.201 E(NCS )=0.000 E(NOE )=3.631 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00158 0.00393 -0.00442 ang. mom. [amu A/ps] : 120519.11225-145597.90164 -30919.38613 kin. ener. [Kcal/mol] : 0.01320 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-18348.747 E(kin)=1338.073 temperature=76.020 | | Etotal =-19686.820 grad(E)=15.986 E(BOND)=1104.194 E(ANGL)=615.077 | | E(DIHE)=2829.787 E(IMPR)=130.307 E(VDW )=1635.368 E(ELEC)=-26075.921 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=70.058 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 764679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-18830.703 E(kin)=1345.763 temperature=76.457 | | Etotal =-20176.466 grad(E)=13.925 E(BOND)=1000.907 E(ANGL)=511.332 | | E(DIHE)=2829.235 E(IMPR)=111.612 E(VDW )=1689.417 E(ELEC)=-26387.656 | | E(HARM)=0.000 E(CDIH)=6.343 E(NCS )=0.000 E(NOE )=62.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18652.329 E(kin)=1378.850 temperature=78.337 | | Etotal =-20031.179 grad(E)=14.344 E(BOND)=1014.820 E(ANGL)=533.746 | | E(DIHE)=2829.558 E(IMPR)=116.217 E(VDW )=1607.366 E(ELEC)=-26203.569 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=65.236 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.776 E(kin)=32.788 temperature=1.863 | | Etotal =122.767 grad(E)=0.489 E(BOND)=24.231 E(ANGL)=24.905 | | E(DIHE)=3.199 E(IMPR)=4.594 E(VDW )=36.675 E(ELEC)=97.243 | | E(HARM)=0.000 E(CDIH)=0.822 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 765359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 766743 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-18909.262 E(kin)=1328.647 temperature=75.485 | | Etotal =-20237.910 grad(E)=13.509 E(BOND)=1001.010 E(ANGL)=491.831 | | E(DIHE)=2845.317 E(IMPR)=107.733 E(VDW )=1840.064 E(ELEC)=-26592.336 | | E(HARM)=0.000 E(CDIH)=5.162 E(NCS )=0.000 E(NOE )=63.309 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18880.839 E(kin)=1328.859 temperature=75.497 | | Etotal =-20209.698 grad(E)=13.774 E(BOND)=1004.610 E(ANGL)=501.092 | | E(DIHE)=2837.844 E(IMPR)=109.806 E(VDW )=1831.869 E(ELEC)=-26564.907 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=63.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.841 E(kin)=13.663 temperature=0.776 | | Etotal =19.501 grad(E)=0.218 E(BOND)=19.707 E(ANGL)=10.899 | | E(DIHE)=5.663 E(IMPR)=3.174 E(VDW )=51.754 E(ELEC)=71.077 | | E(HARM)=0.000 E(CDIH)=1.093 E(NCS )=0.000 E(NOE )=3.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-18766.584 E(kin)=1353.854 temperature=76.917 | | Etotal =-20120.439 grad(E)=14.059 E(BOND)=1009.715 E(ANGL)=517.419 | | E(DIHE)=2833.701 E(IMPR)=113.011 E(VDW )=1719.617 E(ELEC)=-26384.238 | | E(HARM)=0.000 E(CDIH)=5.788 E(NCS )=0.000 E(NOE )=64.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.930 E(kin)=35.435 temperature=2.013 | | Etotal =125.272 grad(E)=0.474 E(BOND)=22.668 E(ANGL)=25.221 | | E(DIHE)=6.190 E(IMPR)=5.086 E(VDW )=120.881 E(ELEC)=199.738 | | E(HARM)=0.000 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=2.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 767710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 768458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-18908.522 E(kin)=1334.024 temperature=75.790 | | Etotal =-20242.546 grad(E)=13.616 E(BOND)=977.995 E(ANGL)=513.687 | | E(DIHE)=2832.519 E(IMPR)=102.605 E(VDW )=1764.891 E(ELEC)=-26507.973 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=68.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18917.330 E(kin)=1320.405 temperature=75.016 | | Etotal =-20237.735 grad(E)=13.680 E(BOND)=996.200 E(ANGL)=510.144 | | E(DIHE)=2834.200 E(IMPR)=110.932 E(VDW )=1785.879 E(ELEC)=-26545.027 | | E(HARM)=0.000 E(CDIH)=5.819 E(NCS )=0.000 E(NOE )=64.117 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.132 E(kin)=11.085 temperature=0.630 | | Etotal =12.784 grad(E)=0.169 E(BOND)=16.458 E(ANGL)=9.277 | | E(DIHE)=3.497 E(IMPR)=4.540 E(VDW )=20.277 E(ELEC)=23.862 | | E(HARM)=0.000 E(CDIH)=0.971 E(NCS )=0.000 E(NOE )=3.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-18816.833 E(kin)=1342.705 temperature=76.283 | | Etotal =-20159.538 grad(E)=13.933 E(BOND)=1005.210 E(ANGL)=514.994 | | E(DIHE)=2833.867 E(IMPR)=112.318 E(VDW )=1741.705 E(ELEC)=-26437.834 | | E(HARM)=0.000 E(CDIH)=5.798 E(NCS )=0.000 E(NOE )=64.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.152 E(kin)=33.566 temperature=1.907 | | Etotal =116.508 grad(E)=0.437 E(BOND)=21.758 E(ANGL)=21.553 | | E(DIHE)=5.447 E(IMPR)=5.007 E(VDW )=104.184 E(ELEC)=180.366 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=3.009 | | 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 769453 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 770344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-18894.351 E(kin)=1317.282 temperature=74.839 | | Etotal =-20211.633 grad(E)=13.972 E(BOND)=999.251 E(ANGL)=517.570 | | E(DIHE)=2832.028 E(IMPR)=112.076 E(VDW )=1787.885 E(ELEC)=-26529.051 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=64.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-18906.702 E(kin)=1318.480 temperature=74.907 | | Etotal =-20225.182 grad(E)=13.699 E(BOND)=996.836 E(ANGL)=505.604 | | E(DIHE)=2837.364 E(IMPR)=110.597 E(VDW )=1757.053 E(ELEC)=-26503.059 | | E(HARM)=0.000 E(CDIH)=5.909 E(NCS )=0.000 E(NOE )=64.514 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.453 E(kin)=7.221 temperature=0.410 | | Etotal =10.504 grad(E)=0.104 E(BOND)=16.549 E(ANGL)=6.054 | | E(DIHE)=2.862 E(IMPR)=3.704 E(VDW )=12.670 E(ELEC)=19.397 | | E(HARM)=0.000 E(CDIH)=1.023 E(NCS )=0.000 E(NOE )=2.851 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-18839.300 E(kin)=1336.648 temperature=75.939 | | Etotal =-20175.949 grad(E)=13.875 E(BOND)=1003.117 E(ANGL)=512.647 | | E(DIHE)=2834.741 E(IMPR)=111.888 E(VDW )=1745.542 E(ELEC)=-26454.140 | | E(HARM)=0.000 E(CDIH)=5.826 E(NCS )=0.000 E(NOE )=64.431 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.643 E(kin)=31.114 temperature=1.768 | | Etotal =104.958 grad(E)=0.395 E(BOND)=20.897 E(ANGL)=19.341 | | E(DIHE)=5.157 E(IMPR)=4.774 E(VDW )=90.692 E(ELEC)=159.030 | | E(HARM)=0.000 E(CDIH)=1.013 E(NCS )=0.000 E(NOE )=2.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : 0.00723 0.00045 -0.00910 ang. mom. [amu A/ps] : -4495.57431 -6695.55385 -30709.29357 kin. ener. [Kcal/mol] : 0.04775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-19338.139 E(kin)=873.494 temperature=49.626 | | Etotal =-20211.633 grad(E)=13.972 E(BOND)=999.251 E(ANGL)=517.570 | | E(DIHE)=2832.028 E(IMPR)=112.076 E(VDW )=1787.885 E(ELEC)=-26529.051 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=64.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770042 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-19795.989 E(kin)=899.943 temperature=51.129 | | Etotal =-20695.931 grad(E)=11.400 E(BOND)=890.199 E(ANGL)=423.330 | | E(DIHE)=2820.690 E(IMPR)=86.651 E(VDW )=1789.857 E(ELEC)=-26776.763 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=65.595 | | 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)=-19633.491 E(kin)=936.101 temperature=53.183 | | Etotal =-20569.593 grad(E)=11.852 E(BOND)=912.968 E(ANGL)=428.759 | | E(DIHE)=2829.282 E(IMPR)=93.051 E(VDW )=1750.003 E(ELEC)=-26651.949 | | E(HARM)=0.000 E(CDIH)=5.232 E(NCS )=0.000 E(NOE )=63.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=140.846 E(kin)=35.249 temperature=2.003 | | Etotal =115.247 grad(E)=0.588 E(BOND)=23.965 E(ANGL)=19.045 | | E(DIHE)=4.985 E(IMPR)=4.878 E(VDW )=22.702 E(ELEC)=71.319 | | E(HARM)=0.000 E(CDIH)=0.610 E(NCS )=0.000 E(NOE )=2.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 770357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-19861.934 E(kin)=888.794 temperature=50.495 | | Etotal =-20750.728 grad(E)=10.913 E(BOND)=897.409 E(ANGL)=389.024 | | E(DIHE)=2828.770 E(IMPR)=95.329 E(VDW )=1892.637 E(ELEC)=-26919.281 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=61.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19833.515 E(kin)=887.421 temperature=50.417 | | Etotal =-20720.936 grad(E)=11.250 E(BOND)=893.372 E(ANGL)=413.480 | | E(DIHE)=2825.803 E(IMPR)=91.094 E(VDW )=1848.721 E(ELEC)=-26861.939 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=63.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.376 E(kin)=12.942 temperature=0.735 | | Etotal =22.263 grad(E)=0.268 E(BOND)=17.721 E(ANGL)=9.933 | | E(DIHE)=2.322 E(IMPR)=3.004 E(VDW )=24.867 E(ELEC)=39.093 | | E(HARM)=0.000 E(CDIH)=0.465 E(NCS )=0.000 E(NOE )=2.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-19733.503 E(kin)=911.761 temperature=51.800 | | Etotal =-20645.265 grad(E)=11.551 E(BOND)=903.170 E(ANGL)=421.120 | | E(DIHE)=2827.543 E(IMPR)=92.073 E(VDW )=1799.362 E(ELEC)=-26756.944 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=63.414 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.806 E(kin)=36.020 temperature=2.046 | | Etotal =112.316 grad(E)=0.547 E(BOND)=23.242 E(ANGL)=17.002 | | E(DIHE)=4.260 E(IMPR)=4.168 E(VDW )=54.801 E(ELEC)=119.713 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=2.468 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 770383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-19853.705 E(kin)=887.535 temperature=50.424 | | Etotal =-20741.240 grad(E)=11.168 E(BOND)=890.192 E(ANGL)=398.060 | | E(DIHE)=2819.342 E(IMPR)=92.425 E(VDW )=1795.392 E(ELEC)=-26809.095 | | E(HARM)=0.000 E(CDIH)=5.632 E(NCS )=0.000 E(NOE )=66.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19862.466 E(kin)=879.354 temperature=49.959 | | Etotal =-20741.820 grad(E)=11.163 E(BOND)=891.568 E(ANGL)=406.165 | | E(DIHE)=2823.168 E(IMPR)=89.858 E(VDW )=1864.497 E(ELEC)=-26885.467 | | E(HARM)=0.000 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=63.202 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.195 E(kin)=9.103 temperature=0.517 | | Etotal =10.241 grad(E)=0.174 E(BOND)=17.660 E(ANGL)=7.167 | | E(DIHE)=3.768 E(IMPR)=3.064 E(VDW )=28.959 E(ELEC)=42.732 | | E(HARM)=0.000 E(CDIH)=0.606 E(NCS )=0.000 E(NOE )=1.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-19776.491 E(kin)=900.959 temperature=51.186 | | Etotal =-20677.450 grad(E)=11.422 E(BOND)=899.303 E(ANGL)=416.135 | | E(DIHE)=2826.085 E(IMPR)=91.334 E(VDW )=1821.073 E(ELEC)=-26799.785 | | E(HARM)=0.000 E(CDIH)=5.061 E(NCS )=0.000 E(NOE )=63.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.796 E(kin)=33.555 temperature=1.906 | | Etotal =102.551 grad(E)=0.493 E(BOND)=22.226 E(ANGL)=16.110 | | E(DIHE)=4.592 E(IMPR)=3.975 E(VDW )=56.784 E(ELEC)=117.616 | | E(HARM)=0.000 E(CDIH)=0.603 E(NCS )=0.000 E(NOE )=2.154 | | 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 770775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 771805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-19828.433 E(kin)=868.678 temperature=49.352 | | Etotal =-20697.110 grad(E)=11.513 E(BOND)=902.857 E(ANGL)=419.550 | | E(DIHE)=2818.099 E(IMPR)=96.578 E(VDW )=1750.770 E(ELEC)=-26752.816 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=63.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-19848.026 E(kin)=876.860 temperature=49.817 | | Etotal =-20724.886 grad(E)=11.206 E(BOND)=887.097 E(ANGL)=410.860 | | E(DIHE)=2819.164 E(IMPR)=93.698 E(VDW )=1751.364 E(ELEC)=-26757.731 | | E(HARM)=0.000 E(CDIH)=5.988 E(NCS )=0.000 E(NOE )=64.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.165 E(kin)=8.365 temperature=0.475 | | Etotal =13.245 grad(E)=0.170 E(BOND)=16.120 E(ANGL)=7.956 | | E(DIHE)=2.460 E(IMPR)=2.325 E(VDW )=15.224 E(ELEC)=26.276 | | E(HARM)=0.000 E(CDIH)=0.963 E(NCS )=0.000 E(NOE )=2.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-19794.375 E(kin)=894.934 temperature=50.844 | | Etotal =-20689.309 grad(E)=11.368 E(BOND)=896.252 E(ANGL)=414.816 | | E(DIHE)=2824.354 E(IMPR)=91.925 E(VDW )=1803.646 E(ELEC)=-26789.271 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=63.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.503 E(kin)=31.159 temperature=1.770 | | Etotal =91.396 grad(E)=0.445 E(BOND)=21.527 E(ANGL)=14.686 | | E(DIHE)=5.129 E(IMPR)=3.775 E(VDW )=58.202 E(ELEC)=104.304 | | E(HARM)=0.000 E(CDIH)=0.816 E(NCS )=0.000 E(NOE )=2.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 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: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 SELRPN: 979 atoms have been selected out of 5905 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 SELRPN: 5905 atoms have been selected out of 5905 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: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 SELRPN: 10 atoms have been selected out of 5905 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: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 SELRPN: 7 atoms have been selected out of 5905 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: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 SELRPN: 12 atoms have been selected out of 5905 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: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 SELRPN: 5 atoms have been selected out of 5905 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 119 atoms have been selected out of 5905 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 123 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 119 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 31 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 SELRPN: 124 atoms have been selected out of 5905 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 5905 atoms have been selected out of 5905 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= 17715 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 velocity [A/ps] : -0.00874 0.00786 -0.00174 ang. mom. [amu A/ps] : -96232.43694 -3729.56098 -16404.07672 kin. ener. [Kcal/mol] : 0.04986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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)=-20258.495 E(kin)=438.615 temperature=24.919 | | Etotal =-20697.110 grad(E)=11.513 E(BOND)=902.857 E(ANGL)=419.550 | | E(DIHE)=2818.099 E(IMPR)=96.578 E(VDW )=1750.770 E(ELEC)=-26752.816 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=63.295 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-20738.508 E(kin)=461.024 temperature=26.192 | | Etotal =-21199.532 grad(E)=7.999 E(BOND)=795.923 E(ANGL)=316.356 | | E(DIHE)=2814.004 E(IMPR)=67.616 E(VDW )=1793.989 E(ELEC)=-27058.025 | | E(HARM)=0.000 E(CDIH)=5.326 E(NCS )=0.000 E(NOE )=65.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20566.512 E(kin)=498.650 temperature=28.330 | | Etotal =-21065.162 grad(E)=8.661 E(BOND)=799.678 E(ANGL)=338.381 | | E(DIHE)=2814.294 E(IMPR)=75.066 E(VDW )=1728.534 E(ELEC)=-26890.621 | | E(HARM)=0.000 E(CDIH)=5.805 E(NCS )=0.000 E(NOE )=63.702 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=146.238 E(kin)=33.918 temperature=1.927 | | Etotal =119.200 grad(E)=0.744 E(BOND)=20.568 E(ANGL)=21.218 | | E(DIHE)=1.957 E(IMPR)=4.166 E(VDW )=28.769 E(ELEC)=90.193 | | E(HARM)=0.000 E(CDIH)=0.861 E(NCS )=0.000 E(NOE )=0.985 | | 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 772809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-20806.275 E(kin)=441.138 temperature=25.062 | | Etotal =-21247.413 grad(E)=7.494 E(BOND)=800.961 E(ANGL)=303.941 | | E(DIHE)=2814.999 E(IMPR)=70.974 E(VDW )=1928.743 E(ELEC)=-27235.211 | | E(HARM)=0.000 E(CDIH)=5.770 E(NCS )=0.000 E(NOE )=62.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20781.486 E(kin)=447.622 temperature=25.431 | | Etotal =-21229.108 grad(E)=7.778 E(BOND)=784.906 E(ANGL)=312.404 | | E(DIHE)=2814.903 E(IMPR)=67.695 E(VDW )=1883.515 E(ELEC)=-27159.886 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=61.987 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.335 E(kin)=9.404 temperature=0.534 | | Etotal =16.332 grad(E)=0.275 E(BOND)=10.745 E(ANGL)=6.691 | | E(DIHE)=1.737 E(IMPR)=1.929 E(VDW )=38.041 E(ELEC)=49.688 | | E(HARM)=0.000 E(CDIH)=0.488 E(NCS )=0.000 E(NOE )=1.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-20673.999 E(kin)=473.136 temperature=26.880 | | Etotal =-21147.135 grad(E)=8.220 E(BOND)=792.292 E(ANGL)=325.393 | | E(DIHE)=2814.599 E(IMPR)=71.380 E(VDW )=1806.024 E(ELEC)=-27025.254 | | E(HARM)=0.000 E(CDIH)=5.587 E(NCS )=0.000 E(NOE )=62.845 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=149.655 E(kin)=35.642 temperature=2.025 | | Etotal =118.141 grad(E)=0.714 E(BOND)=17.995 E(ANGL)=20.400 | | E(DIHE)=1.875 E(IMPR)=4.912 E(VDW )=84.511 E(ELEC)=153.061 | | E(HARM)=0.000 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=1.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 774266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-20790.791 E(kin)=444.834 temperature=25.272 | | Etotal =-21235.625 grad(E)=7.644 E(BOND)=795.035 E(ANGL)=314.875 | | E(DIHE)=2815.893 E(IMPR)=66.670 E(VDW )=1888.580 E(ELEC)=-27185.496 | | E(HARM)=0.000 E(CDIH)=5.730 E(NCS )=0.000 E(NOE )=63.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20800.933 E(kin)=438.338 temperature=24.903 | | Etotal =-21239.271 grad(E)=7.704 E(BOND)=785.022 E(ANGL)=312.538 | | E(DIHE)=2815.698 E(IMPR)=67.801 E(VDW )=1918.416 E(ELEC)=-27206.438 | | E(HARM)=0.000 E(CDIH)=5.020 E(NCS )=0.000 E(NOE )=62.672 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.272 E(kin)=6.635 temperature=0.377 | | Etotal =8.475 grad(E)=0.190 E(BOND)=10.853 E(ANGL)=5.243 | | E(DIHE)=0.801 E(IMPR)=1.726 E(VDW )=11.032 E(ELEC)=14.681 | | E(HARM)=0.000 E(CDIH)=0.418 E(NCS )=0.000 E(NOE )=1.598 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-20716.311 E(kin)=461.536 temperature=26.221 | | Etotal =-21177.847 grad(E)=8.048 E(BOND)=789.869 E(ANGL)=321.108 | | E(DIHE)=2814.965 E(IMPR)=70.187 E(VDW )=1843.488 E(ELEC)=-27085.648 | | E(HARM)=0.000 E(CDIH)=5.398 E(NCS )=0.000 E(NOE )=62.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=136.079 E(kin)=33.626 temperature=1.910 | | Etotal =105.902 grad(E)=0.641 E(BOND)=16.336 E(ANGL)=17.982 | | E(DIHE)=1.681 E(IMPR)=4.463 E(VDW )=87.230 E(ELEC)=151.609 | | E(HARM)=0.000 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=1.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 775258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 775978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-20762.896 E(kin)=427.758 temperature=24.302 | | Etotal =-21190.654 grad(E)=8.114 E(BOND)=800.971 E(ANGL)=313.383 | | E(DIHE)=2818.047 E(IMPR)=69.996 E(VDW )=1857.666 E(ELEC)=-27119.360 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=63.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-20780.080 E(kin)=436.517 temperature=24.800 | | Etotal =-21216.597 grad(E)=7.793 E(BOND)=782.787 E(ANGL)=311.650 | | E(DIHE)=2818.886 E(IMPR)=67.098 E(VDW )=1853.840 E(ELEC)=-27117.196 | | E(HARM)=0.000 E(CDIH)=4.682 E(NCS )=0.000 E(NOE )=61.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.703 E(kin)=4.784 temperature=0.272 | | Etotal =10.297 grad(E)=0.142 E(BOND)=9.371 E(ANGL)=3.607 | | E(DIHE)=1.697 E(IMPR)=2.348 E(VDW )=10.910 E(ELEC)=19.369 | | E(HARM)=0.000 E(CDIH)=0.461 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 200 steps ----------------------------- | E(kin)+E(total)=-20732.253 E(kin)=455.282 temperature=25.866 | | Etotal =-21187.534 grad(E)=7.984 E(BOND)=788.098 E(ANGL)=318.743 | | E(DIHE)=2815.945 E(IMPR)=69.415 E(VDW )=1846.076 E(ELEC)=-27093.535 | | E(HARM)=0.000 E(CDIH)=5.219 E(NCS )=0.000 E(NOE )=62.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.101 E(kin)=31.163 temperature=1.770 | | Etotal =93.378 grad(E)=0.570 E(BOND)=15.216 E(ANGL)=16.203 | | E(DIHE)=2.392 E(IMPR)=4.255 E(VDW )=75.873 E(ELEC)=132.361 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=1.624 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 27.24571 32.35613 21.94576 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= 17715 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-21190.654 grad(E)=8.114 E(BOND)=800.971 E(ANGL)=313.383 | | E(DIHE)=2818.047 E(IMPR)=69.996 E(VDW )=1857.666 E(ELEC)=-27119.360 | | E(HARM)=0.000 E(CDIH)=4.855 E(NCS )=0.000 E(NOE )=63.788 | | 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= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-21198.649 grad(E)=7.876 E(BOND)=797.063 E(ANGL)=310.011 | | E(DIHE)=2818.047 E(IMPR)=69.426 E(VDW )=1857.611 E(ELEC)=-27119.407 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=63.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-21259.831 grad(E)=5.851 E(BOND)=766.267 E(ANGL)=284.781 | | E(DIHE)=2818.089 E(IMPR)=65.403 E(VDW )=1857.190 E(ELEC)=-27119.829 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=63.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-21328.217 grad(E)=4.160 E(BOND)=722.709 E(ANGL)=262.561 | | E(DIHE)=2818.562 E(IMPR)=64.379 E(VDW )=1856.727 E(ELEC)=-27120.960 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=63.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-21354.856 grad(E)=5.633 E(BOND)=698.913 E(ANGL)=254.761 | | E(DIHE)=2818.413 E(IMPR)=71.374 E(VDW )=1855.451 E(ELEC)=-27121.477 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=63.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-21356.840 grad(E)=4.376 E(BOND)=702.374 E(ANGL)=255.970 | | E(DIHE)=2818.428 E(IMPR)=64.357 E(VDW )=1855.686 E(ELEC)=-27121.370 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=63.356 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-21390.537 grad(E)=2.246 E(BOND)=688.650 E(ANGL)=247.202 | | E(DIHE)=2818.036 E(IMPR)=56.058 E(VDW )=1853.900 E(ELEC)=-27122.049 | | E(HARM)=0.000 E(CDIH)=4.557 E(NCS )=0.000 E(NOE )=63.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-21391.628 grad(E)=2.560 E(BOND)=688.347 E(ANGL)=246.474 | | E(DIHE)=2817.973 E(IMPR)=56.524 E(VDW )=1853.573 E(ELEC)=-27122.197 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=63.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-21405.216 grad(E)=2.274 E(BOND)=683.604 E(ANGL)=243.089 | | E(DIHE)=2817.828 E(IMPR)=54.320 E(VDW )=1851.987 E(ELEC)=-27123.331 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=62.835 | | 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= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-21405.491 grad(E)=2.614 E(BOND)=683.184 E(ANGL)=242.767 | | E(DIHE)=2817.815 E(IMPR)=55.282 E(VDW )=1851.739 E(ELEC)=-27123.518 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=62.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-21421.047 grad(E)=2.698 E(BOND)=678.851 E(ANGL)=239.478 | | E(DIHE)=2817.540 E(IMPR)=54.029 E(VDW )=1848.864 E(ELEC)=-27126.687 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=62.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-21421.282 grad(E)=3.052 E(BOND)=678.756 E(ANGL)=239.286 | | E(DIHE)=2817.507 E(IMPR)=54.967 E(VDW )=1848.489 E(ELEC)=-27127.124 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=62.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-21437.089 grad(E)=2.591 E(BOND)=677.838 E(ANGL)=237.079 | | E(DIHE)=2817.239 E(IMPR)=52.327 E(VDW )=1844.742 E(ELEC)=-27132.707 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=61.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-21437.089 grad(E)=2.593 E(BOND)=677.840 E(ANGL)=237.079 | | E(DIHE)=2817.239 E(IMPR)=52.332 E(VDW )=1844.740 E(ELEC)=-27132.711 | | E(HARM)=0.000 E(CDIH)=4.493 E(NCS )=0.000 E(NOE )=61.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-21449.026 grad(E)=2.444 E(BOND)=677.254 E(ANGL)=235.354 | | E(DIHE)=2817.292 E(IMPR)=52.247 E(VDW )=1841.694 E(ELEC)=-27138.827 | | E(HARM)=0.000 E(CDIH)=4.457 E(NCS )=0.000 E(NOE )=61.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-21449.051 grad(E)=2.558 E(BOND)=677.338 E(ANGL)=235.342 | | E(DIHE)=2817.297 E(IMPR)=52.588 E(VDW )=1841.558 E(ELEC)=-27139.118 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=61.485 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-21464.004 grad(E)=1.892 E(BOND)=678.460 E(ANGL)=233.555 | | E(DIHE)=2817.409 E(IMPR)=50.573 E(VDW )=1838.490 E(ELEC)=-27147.752 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=61.051 | | E(COUP)=0.000 E(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 =-21465.324 grad(E)=2.441 E(BOND)=680.235 E(ANGL)=233.604 | | E(DIHE)=2817.481 E(IMPR)=52.102 E(VDW )=1837.402 E(ELEC)=-27151.167 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=60.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-21483.880 grad(E)=1.913 E(BOND)=681.652 E(ANGL)=231.518 | | E(DIHE)=2817.256 E(IMPR)=51.627 E(VDW )=1834.685 E(ELEC)=-27165.033 | | E(HARM)=0.000 E(CDIH)=4.013 E(NCS )=0.000 E(NOE )=60.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0001 ----------------------- | Etotal =-21485.144 grad(E)=2.422 E(BOND)=683.729 E(ANGL)=232.087 | | E(DIHE)=2817.221 E(IMPR)=53.238 E(VDW )=1833.975 E(ELEC)=-27169.690 | | E(HARM)=0.000 E(CDIH)=4.044 E(NCS )=0.000 E(NOE )=60.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0004 ----------------------- | Etotal =-21489.502 grad(E)=4.907 E(BOND)=690.037 E(ANGL)=231.584 | | E(DIHE)=2816.872 E(IMPR)=63.477 E(VDW )=1832.185 E(ELEC)=-27187.897 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=59.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-21496.124 grad(E)=2.552 E(BOND)=685.451 E(ANGL)=230.974 | | E(DIHE)=2816.997 E(IMPR)=53.479 E(VDW )=1832.742 E(ELEC)=-27179.961 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=59.996 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-21506.539 grad(E)=1.782 E(BOND)=688.828 E(ANGL)=229.563 | | E(DIHE)=2816.590 E(IMPR)=51.612 E(VDW )=1831.970 E(ELEC)=-27189.409 | | E(HARM)=0.000 E(CDIH)=4.453 E(NCS )=0.000 E(NOE )=59.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-21506.567 grad(E)=1.690 E(BOND)=688.503 E(ANGL)=229.556 | | E(DIHE)=2816.608 E(IMPR)=51.429 E(VDW )=1831.993 E(ELEC)=-27188.949 | | E(HARM)=0.000 E(CDIH)=4.434 E(NCS )=0.000 E(NOE )=59.860 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-21513.162 grad(E)=1.210 E(BOND)=687.867 E(ANGL)=228.391 | | E(DIHE)=2816.611 E(IMPR)=50.476 E(VDW )=1831.257 E(ELEC)=-27191.800 | | E(HARM)=0.000 E(CDIH)=4.142 E(NCS )=0.000 E(NOE )=59.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-21514.747 grad(E)=1.703 E(BOND)=688.420 E(ANGL)=228.143 | | E(DIHE)=2816.640 E(IMPR)=51.395 E(VDW )=1830.772 E(ELEC)=-27194.030 | | E(HARM)=0.000 E(CDIH)=3.988 E(NCS )=0.000 E(NOE )=59.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-21521.952 grad(E)=2.699 E(BOND)=685.982 E(ANGL)=227.095 | | E(DIHE)=2816.720 E(IMPR)=53.086 E(VDW )=1829.484 E(ELEC)=-27198.262 | | E(HARM)=0.000 E(CDIH)=3.866 E(NCS )=0.000 E(NOE )=60.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-21522.056 grad(E)=2.406 E(BOND)=686.078 E(ANGL)=227.093 | | E(DIHE)=2816.709 E(IMPR)=52.345 E(VDW )=1829.599 E(ELEC)=-27197.814 | | E(HARM)=0.000 E(CDIH)=3.875 E(NCS )=0.000 E(NOE )=60.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-21530.621 grad(E)=1.540 E(BOND)=684.071 E(ANGL)=227.073 | | E(DIHE)=2816.672 E(IMPR)=50.503 E(VDW )=1828.608 E(ELEC)=-27201.652 | | E(HARM)=0.000 E(CDIH)=3.872 E(NCS )=0.000 E(NOE )=60.232 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-21530.880 grad(E)=1.790 E(BOND)=683.983 E(ANGL)=227.297 | | E(DIHE)=2816.671 E(IMPR)=51.006 E(VDW )=1828.453 E(ELEC)=-27202.441 | | E(HARM)=0.000 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=60.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-21538.173 grad(E)=1.141 E(BOND)=681.561 E(ANGL)=226.902 | | E(DIHE)=2816.443 E(IMPR)=49.811 E(VDW )=1827.904 E(ELEC)=-27205.078 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=60.421 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0002 ----------------------- | Etotal =-21540.516 grad(E)=1.424 E(BOND)=680.991 E(ANGL)=227.447 | | E(DIHE)=2816.256 E(IMPR)=50.378 E(VDW )=1827.554 E(ELEC)=-27207.623 | | E(HARM)=0.000 E(CDIH)=3.899 E(NCS )=0.000 E(NOE )=60.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-21545.683 grad(E)=1.863 E(BOND)=678.954 E(ANGL)=226.312 | | E(DIHE)=2816.022 E(IMPR)=50.985 E(VDW )=1827.020 E(ELEC)=-27209.377 | | E(HARM)=0.000 E(CDIH)=3.599 E(NCS )=0.000 E(NOE )=60.801 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-21545.805 grad(E)=1.608 E(BOND)=678.994 E(ANGL)=226.336 | | E(DIHE)=2816.048 E(IMPR)=50.503 E(VDW )=1827.072 E(ELEC)=-27209.149 | | E(HARM)=0.000 E(CDIH)=3.620 E(NCS )=0.000 E(NOE )=60.770 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-21549.811 grad(E)=1.979 E(BOND)=677.881 E(ANGL)=225.401 | | E(DIHE)=2816.121 E(IMPR)=50.938 E(VDW )=1826.669 E(ELEC)=-27211.380 | | E(HARM)=0.000 E(CDIH)=3.630 E(NCS )=0.000 E(NOE )=60.929 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-21550.062 grad(E)=1.560 E(BOND)=677.932 E(ANGL)=225.465 | | E(DIHE)=2816.103 E(IMPR)=50.138 E(VDW )=1826.728 E(ELEC)=-27210.947 | | E(HARM)=0.000 E(CDIH)=3.623 E(NCS )=0.000 E(NOE )=60.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-21556.039 grad(E)=1.071 E(BOND)=677.544 E(ANGL)=224.467 | | E(DIHE)=2816.167 E(IMPR)=49.051 E(VDW )=1826.305 E(ELEC)=-27214.321 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=60.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0002 ----------------------- | Etotal =-21557.955 grad(E)=1.469 E(BOND)=678.485 E(ANGL)=224.399 | | E(DIHE)=2816.260 E(IMPR)=49.321 E(VDW )=1826.049 E(ELEC)=-27217.574 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=61.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-21562.700 grad(E)=2.384 E(BOND)=680.650 E(ANGL)=224.438 | | E(DIHE)=2815.978 E(IMPR)=52.533 E(VDW )=1826.213 E(ELEC)=-27227.372 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=61.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= -0.0001 ----------------------- | Etotal =-21563.251 grad(E)=1.767 E(BOND)=679.747 E(ANGL)=224.188 | | E(DIHE)=2816.036 E(IMPR)=50.760 E(VDW )=1826.123 E(ELEC)=-27224.991 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=61.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-21567.527 grad(E)=1.821 E(BOND)=681.731 E(ANGL)=224.619 | | E(DIHE)=2815.866 E(IMPR)=51.529 E(VDW )=1826.569 E(ELEC)=-27232.672 | | E(HARM)=0.000 E(CDIH)=3.486 E(NCS )=0.000 E(NOE )=61.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0000 ----------------------- | Etotal =-21567.692 grad(E)=1.500 E(BOND)=681.245 E(ANGL)=224.448 | | E(DIHE)=2815.890 E(IMPR)=50.863 E(VDW )=1826.475 E(ELEC)=-27231.435 | | E(HARM)=0.000 E(CDIH)=3.506 E(NCS )=0.000 E(NOE )=61.317 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-21572.147 grad(E)=1.024 E(BOND)=681.258 E(ANGL)=224.121 | | E(DIHE)=2815.841 E(IMPR)=50.110 E(VDW )=1826.814 E(ELEC)=-27235.223 | | E(HARM)=0.000 E(CDIH)=3.510 E(NCS )=0.000 E(NOE )=61.423 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-21572.956 grad(E)=1.377 E(BOND)=681.794 E(ANGL)=224.221 | | E(DIHE)=2815.824 E(IMPR)=50.731 E(VDW )=1827.099 E(ELEC)=-27237.655 | | E(HARM)=0.000 E(CDIH)=3.531 E(NCS )=0.000 E(NOE )=61.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-21577.168 grad(E)=1.461 E(BOND)=682.214 E(ANGL)=223.183 | | E(DIHE)=2815.642 E(IMPR)=50.516 E(VDW )=1828.037 E(ELEC)=-27242.118 | | E(HARM)=0.000 E(CDIH)=3.769 E(NCS )=0.000 E(NOE )=61.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-21577.178 grad(E)=1.389 E(BOND)=682.140 E(ANGL)=223.200 | | E(DIHE)=2815.649 E(IMPR)=50.411 E(VDW )=1827.986 E(ELEC)=-27241.904 | | E(HARM)=0.000 E(CDIH)=3.754 E(NCS )=0.000 E(NOE )=61.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-21580.759 grad(E)=1.432 E(BOND)=683.402 E(ANGL)=222.243 | | E(DIHE)=2815.436 E(IMPR)=50.516 E(VDW )=1829.222 E(ELEC)=-27246.813 | | E(HARM)=0.000 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=61.531 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-21580.844 grad(E)=1.229 E(BOND)=683.118 E(ANGL)=222.300 | | E(DIHE)=2815.462 E(IMPR)=50.155 E(VDW )=1829.045 E(ELEC)=-27246.168 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=61.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-21584.292 grad(E)=1.083 E(BOND)=683.801 E(ANGL)=222.164 | | E(DIHE)=2815.270 E(IMPR)=49.863 E(VDW )=1830.255 E(ELEC)=-27250.542 | | E(HARM)=0.000 E(CDIH)=3.564 E(NCS )=0.000 E(NOE )=61.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-21584.437 grad(E)=1.319 E(BOND)=684.152 E(ANGL)=222.254 | | E(DIHE)=2815.226 E(IMPR)=50.160 E(VDW )=1830.577 E(ELEC)=-27251.635 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=61.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-21587.533 grad(E)=1.461 E(BOND)=684.504 E(ANGL)=222.858 | | E(DIHE)=2815.090 E(IMPR)=50.214 E(VDW )=1832.512 E(ELEC)=-27257.193 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=60.892 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-21587.593 grad(E)=1.273 E(BOND)=684.386 E(ANGL)=222.732 | | E(DIHE)=2815.105 E(IMPR)=49.915 E(VDW )=1832.267 E(ELEC)=-27256.519 | | E(HARM)=0.000 E(CDIH)=3.583 E(NCS )=0.000 E(NOE )=60.939 | | 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= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-21591.553 grad(E)=0.880 E(BOND)=683.187 E(ANGL)=222.806 | | E(DIHE)=2814.939 E(IMPR)=49.218 E(VDW )=1834.139 E(ELEC)=-27260.204 | | E(HARM)=0.000 E(CDIH)=3.782 E(NCS )=0.000 E(NOE )=60.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-21592.097 grad(E)=1.166 E(BOND)=683.056 E(ANGL)=223.169 | | E(DIHE)=2814.863 E(IMPR)=49.436 E(VDW )=1835.190 E(ELEC)=-27262.157 | | E(HARM)=0.000 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=60.395 | | 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= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-21594.622 grad(E)=1.822 E(BOND)=681.165 E(ANGL)=222.864 | | E(DIHE)=2814.816 E(IMPR)=50.695 E(VDW )=1837.943 E(ELEC)=-27265.891 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=60.061 | | 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= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-21594.932 grad(E)=1.338 E(BOND)=681.436 E(ANGL)=222.808 | | E(DIHE)=2814.824 E(IMPR)=49.821 E(VDW )=1837.238 E(ELEC)=-27264.967 | | E(HARM)=0.000 E(CDIH)=3.768 E(NCS )=0.000 E(NOE )=60.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-21597.192 grad(E)=1.182 E(BOND)=680.599 E(ANGL)=222.773 | | E(DIHE)=2814.803 E(IMPR)=49.664 E(VDW )=1839.567 E(ELEC)=-27268.191 | | E(HARM)=0.000 E(CDIH)=3.631 E(NCS )=0.000 E(NOE )=59.961 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-21597.289 grad(E)=0.956 E(BOND)=680.638 E(ANGL)=222.715 | | E(DIHE)=2814.804 E(IMPR)=49.403 E(VDW )=1839.165 E(ELEC)=-27267.648 | | E(HARM)=0.000 E(CDIH)=3.644 E(NCS )=0.000 E(NOE )=59.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0001 ----------------------- | Etotal =-21599.202 grad(E)=0.672 E(BOND)=680.517 E(ANGL)=222.616 | | E(DIHE)=2814.722 E(IMPR)=48.939 E(VDW )=1840.333 E(ELEC)=-27269.967 | | E(HARM)=0.000 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=59.951 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0002 ----------------------- | Etotal =-21600.221 grad(E)=0.892 E(BOND)=680.934 E(ANGL)=222.834 | | E(DIHE)=2814.617 E(IMPR)=48.945 E(VDW )=1842.055 E(ELEC)=-27273.289 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=59.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0004 ----------------------- | Etotal =-21603.184 grad(E)=0.934 E(BOND)=681.597 E(ANGL)=222.993 | | E(DIHE)=2814.369 E(IMPR)=48.872 E(VDW )=1844.763 E(ELEC)=-27279.554 | | E(HARM)=0.000 E(CDIH)=3.878 E(NCS )=0.000 E(NOE )=59.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-21603.264 grad(E)=1.101 E(BOND)=681.871 E(ANGL)=223.126 | | E(DIHE)=2814.326 E(IMPR)=49.073 E(VDW )=1845.301 E(ELEC)=-27280.764 | | E(HARM)=0.000 E(CDIH)=3.901 E(NCS )=0.000 E(NOE )=59.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-21605.003 grad(E)=1.681 E(BOND)=682.914 E(ANGL)=223.063 | | E(DIHE)=2814.069 E(IMPR)=50.372 E(VDW )=1848.653 E(ELEC)=-27287.862 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=59.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= -0.0001 ----------------------- | Etotal =-21605.395 grad(E)=1.129 E(BOND)=682.446 E(ANGL)=222.983 | | E(DIHE)=2814.141 E(IMPR)=49.360 E(VDW )=1847.627 E(ELEC)=-27285.734 | | E(HARM)=0.000 E(CDIH)=3.836 E(NCS )=0.000 E(NOE )=59.945 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-21607.880 grad(E)=0.764 E(BOND)=682.927 E(ANGL)=222.479 | | E(DIHE)=2814.071 E(IMPR)=49.260 E(VDW )=1850.031 E(ELEC)=-27290.477 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=60.012 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-21607.951 grad(E)=0.888 E(BOND)=683.137 E(ANGL)=222.454 | | E(DIHE)=2814.060 E(IMPR)=49.449 E(VDW )=1850.524 E(ELEC)=-27291.423 | | E(HARM)=0.000 E(CDIH)=3.822 E(NCS )=0.000 E(NOE )=60.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-21610.146 grad(E)=0.679 E(BOND)=683.540 E(ANGL)=222.241 | | E(DIHE)=2813.965 E(IMPR)=49.021 E(VDW )=1852.366 E(ELEC)=-27295.307 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=60.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-21610.531 grad(E)=0.955 E(BOND)=684.133 E(ANGL)=222.296 | | E(DIHE)=2813.918 E(IMPR)=49.134 E(VDW )=1853.557 E(ELEC)=-27297.747 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=60.108 | | 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= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-21611.662 grad(E)=1.799 E(BOND)=685.598 E(ANGL)=223.032 | | E(DIHE)=2813.854 E(IMPR)=49.984 E(VDW )=1856.833 E(ELEC)=-27305.234 | | E(HARM)=0.000 E(CDIH)=4.062 E(NCS )=0.000 E(NOE )=60.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= -0.0001 ----------------------- | Etotal =-21612.183 grad(E)=1.100 E(BOND)=684.923 E(ANGL)=222.668 | | E(DIHE)=2813.874 E(IMPR)=49.030 E(VDW )=1855.635 E(ELEC)=-27302.545 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=60.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-21614.253 grad(E)=0.715 E(BOND)=685.649 E(ANGL)=223.236 | | E(DIHE)=2813.860 E(IMPR)=48.451 E(VDW )=1857.898 E(ELEC)=-27307.536 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=60.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-21614.394 grad(E)=0.879 E(BOND)=686.038 E(ANGL)=223.523 | | E(DIHE)=2813.859 E(IMPR)=48.535 E(VDW )=1858.680 E(ELEC)=-27309.222 | | E(HARM)=0.000 E(CDIH)=3.926 E(NCS )=0.000 E(NOE )=60.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-21616.271 grad(E)=0.732 E(BOND)=685.939 E(ANGL)=223.471 | | E(DIHE)=2813.713 E(IMPR)=48.251 E(VDW )=1860.686 E(ELEC)=-27312.569 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=60.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-21616.494 grad(E)=0.999 E(BOND)=686.065 E(ANGL)=223.562 | | E(DIHE)=2813.649 E(IMPR)=48.469 E(VDW )=1861.673 E(ELEC)=-27314.180 | | E(HARM)=0.000 E(CDIH)=3.913 E(NCS )=0.000 E(NOE )=60.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-21617.989 grad(E)=1.222 E(BOND)=685.550 E(ANGL)=223.407 | | E(DIHE)=2813.395 E(IMPR)=48.600 E(VDW )=1864.766 E(ELEC)=-27318.154 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=60.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-21618.124 grad(E)=0.922 E(BOND)=685.584 E(ANGL)=223.382 | | E(DIHE)=2813.450 E(IMPR)=48.263 E(VDW )=1864.065 E(ELEC)=-27317.269 | | E(HARM)=0.000 E(CDIH)=3.970 E(NCS )=0.000 E(NOE )=60.430 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-21619.932 grad(E)=0.655 E(BOND)=684.678 E(ANGL)=223.164 | | E(DIHE)=2813.368 E(IMPR)=47.989 E(VDW )=1866.193 E(ELEC)=-27319.792 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=60.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-21620.120 grad(E)=0.851 E(BOND)=684.442 E(ANGL)=223.166 | | E(DIHE)=2813.340 E(IMPR)=48.181 E(VDW )=1867.153 E(ELEC)=-27320.906 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=60.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-21621.814 grad(E)=0.841 E(BOND)=684.071 E(ANGL)=222.978 | | E(DIHE)=2813.350 E(IMPR)=48.452 E(VDW )=1869.831 E(ELEC)=-27325.036 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=60.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-21621.814 grad(E)=0.834 E(BOND)=684.071 E(ANGL)=222.978 | | E(DIHE)=2813.350 E(IMPR)=48.441 E(VDW )=1869.807 E(ELEC)=-27324.999 | | E(HARM)=0.000 E(CDIH)=3.911 E(NCS )=0.000 E(NOE )=60.626 | | 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= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-21623.169 grad(E)=0.953 E(BOND)=684.304 E(ANGL)=222.828 | | E(DIHE)=2813.406 E(IMPR)=48.927 E(VDW )=1872.377 E(ELEC)=-27329.662 | | E(HARM)=0.000 E(CDIH)=3.968 E(NCS )=0.000 E(NOE )=60.683 | | 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= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-21623.205 grad(E)=0.813 E(BOND)=684.226 E(ANGL)=222.816 | | E(DIHE)=2813.397 E(IMPR)=48.723 E(VDW )=1872.016 E(ELEC)=-27329.016 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=60.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-21624.730 grad(E)=0.736 E(BOND)=684.400 E(ANGL)=222.568 | | E(DIHE)=2813.406 E(IMPR)=48.574 E(VDW )=1874.097 E(ELEC)=-27332.546 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=60.700 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-21624.763 grad(E)=0.850 E(BOND)=684.491 E(ANGL)=222.563 | | E(DIHE)=2813.409 E(IMPR)=48.663 E(VDW )=1874.457 E(ELEC)=-27333.147 | | E(HARM)=0.000 E(CDIH)=4.095 E(NCS )=0.000 E(NOE )=60.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-21625.754 grad(E)=1.257 E(BOND)=684.530 E(ANGL)=222.033 | | E(DIHE)=2813.342 E(IMPR)=49.237 E(VDW )=1876.958 E(ELEC)=-27336.707 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=60.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-21625.906 grad(E)=0.894 E(BOND)=684.459 E(ANGL)=222.135 | | E(DIHE)=2813.358 E(IMPR)=48.781 E(VDW )=1876.283 E(ELEC)=-27335.759 | | E(HARM)=0.000 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=60.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-21627.540 grad(E)=0.566 E(BOND)=684.375 E(ANGL)=221.669 | | E(DIHE)=2813.264 E(IMPR)=48.571 E(VDW )=1878.155 E(ELEC)=-27338.389 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=60.779 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-21627.913 grad(E)=0.724 E(BOND)=684.600 E(ANGL)=221.508 | | E(DIHE)=2813.201 E(IMPR)=48.728 E(VDW )=1879.598 E(ELEC)=-27340.372 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=60.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-21629.570 grad(E)=0.662 E(BOND)=685.420 E(ANGL)=221.545 | | E(DIHE)=2813.131 E(IMPR)=48.602 E(VDW )=1881.676 E(ELEC)=-27344.900 | | E(HARM)=0.000 E(CDIH)=4.070 E(NCS )=0.000 E(NOE )=60.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-21629.684 grad(E)=0.852 E(BOND)=685.848 E(ANGL)=221.659 | | E(DIHE)=2813.111 E(IMPR)=48.727 E(VDW )=1882.396 E(ELEC)=-27346.439 | | E(HARM)=0.000 E(CDIH)=4.102 E(NCS )=0.000 E(NOE )=60.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-21630.129 grad(E)=1.461 E(BOND)=687.541 E(ANGL)=222.042 | | E(DIHE)=2813.029 E(IMPR)=49.378 E(VDW )=1885.239 E(ELEC)=-27352.442 | | E(HARM)=0.000 E(CDIH)=4.150 E(NCS )=0.000 E(NOE )=60.934 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-21630.697 grad(E)=0.753 E(BOND)=686.703 E(ANGL)=221.808 | | E(DIHE)=2813.061 E(IMPR)=48.548 E(VDW )=1884.010 E(ELEC)=-27349.876 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=60.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-21631.896 grad(E)=0.513 E(BOND)=686.912 E(ANGL)=221.678 | | E(DIHE)=2813.022 E(IMPR)=48.368 E(VDW )=1885.272 E(ELEC)=-27352.093 | | E(HARM)=0.000 E(CDIH)=4.067 E(NCS )=0.000 E(NOE )=60.878 | | 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= 94 ------ stepsize= 0.0002 ----------------------- | Etotal =-21632.335 grad(E)=0.688 E(BOND)=687.435 E(ANGL)=221.716 | | E(DIHE)=2812.992 E(IMPR)=48.482 E(VDW )=1886.650 E(ELEC)=-27354.465 | | E(HARM)=0.000 E(CDIH)=4.023 E(NCS )=0.000 E(NOE )=60.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0003 ----------------------- | Etotal =-21633.835 grad(E)=0.716 E(BOND)=687.300 E(ANGL)=221.345 | | E(DIHE)=2812.993 E(IMPR)=48.695 E(VDW )=1888.633 E(ELEC)=-27357.574 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=60.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-21633.848 grad(E)=0.785 E(BOND)=687.323 E(ANGL)=221.332 | | E(DIHE)=2812.995 E(IMPR)=48.786 E(VDW )=1888.838 E(ELEC)=-27357.888 | | E(HARM)=0.000 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=60.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-21634.772 grad(E)=1.262 E(BOND)=687.202 E(ANGL)=221.166 | | E(DIHE)=2812.956 E(IMPR)=49.538 E(VDW )=1891.215 E(ELEC)=-27361.637 | | E(HARM)=0.000 E(CDIH)=4.113 E(NCS )=0.000 E(NOE )=60.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= -0.0001 ----------------------- | Etotal =-21634.937 grad(E)=0.883 E(BOND)=687.160 E(ANGL)=221.165 | | E(DIHE)=2812.965 E(IMPR)=49.044 E(VDW )=1890.542 E(ELEC)=-27360.591 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=60.690 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-21636.254 grad(E)=0.580 E(BOND)=687.107 E(ANGL)=221.243 | | E(DIHE)=2812.924 E(IMPR)=48.933 E(VDW )=1892.307 E(ELEC)=-27363.543 | | E(HARM)=0.000 E(CDIH)=4.101 E(NCS )=0.000 E(NOE )=60.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-21636.315 grad(E)=0.695 E(BOND)=687.159 E(ANGL)=221.311 | | E(DIHE)=2812.917 E(IMPR)=49.062 E(VDW )=1892.782 E(ELEC)=-27364.325 | | E(HARM)=0.000 E(CDIH)=4.106 E(NCS )=0.000 E(NOE )=60.673 | | 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= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-21637.517 grad(E)=0.529 E(BOND)=686.958 E(ANGL)=221.588 | | E(DIHE)=2812.892 E(IMPR)=48.789 E(VDW )=1894.215 E(ELEC)=-27366.659 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=60.672 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-21637.761 grad(E)=0.756 E(BOND)=687.003 E(ANGL)=221.897 | | E(DIHE)=2812.881 E(IMPR)=48.849 E(VDW )=1895.229 E(ELEC)=-27368.279 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=60.673 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-21638.338 grad(E)=1.215 E(BOND)=686.747 E(ANGL)=222.171 | | E(DIHE)=2812.797 E(IMPR)=49.040 E(VDW )=1897.784 E(ELEC)=-27371.562 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=60.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-21638.664 grad(E)=0.706 E(BOND)=686.754 E(ANGL)=222.014 | | E(DIHE)=2812.826 E(IMPR)=48.587 E(VDW )=1896.816 E(ELEC)=-27370.333 | | E(HARM)=0.000 E(CDIH)=3.987 E(NCS )=0.000 E(NOE )=60.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-21639.755 grad(E)=0.506 E(BOND)=686.294 E(ANGL)=221.658 | | E(DIHE)=2812.713 E(IMPR)=48.404 E(VDW )=1898.207 E(ELEC)=-27371.808 | | E(HARM)=0.000 E(CDIH)=4.066 E(NCS )=0.000 E(NOE )=60.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-21639.930 grad(E)=0.689 E(BOND)=686.162 E(ANGL)=221.543 | | E(DIHE)=2812.649 E(IMPR)=48.497 E(VDW )=1899.041 E(ELEC)=-27372.678 | | E(HARM)=0.000 E(CDIH)=4.127 E(NCS )=0.000 E(NOE )=60.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-21640.968 grad(E)=0.863 E(BOND)=685.985 E(ANGL)=221.311 | | E(DIHE)=2812.547 E(IMPR)=48.724 E(VDW )=1901.242 E(ELEC)=-27375.685 | | E(HARM)=0.000 E(CDIH)=4.108 E(NCS )=0.000 E(NOE )=60.800 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-21640.986 grad(E)=0.760 E(BOND)=685.976 E(ANGL)=221.320 | | E(DIHE)=2812.558 E(IMPR)=48.612 E(VDW )=1900.985 E(ELEC)=-27375.338 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=60.791 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-21642.160 grad(E)=0.627 E(BOND)=686.338 E(ANGL)=221.445 | | E(DIHE)=2812.561 E(IMPR)=48.543 E(VDW )=1902.929 E(ELEC)=-27378.855 | | E(HARM)=0.000 E(CDIH)=4.017 E(NCS )=0.000 E(NOE )=60.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-21642.175 grad(E)=0.700 E(BOND)=686.417 E(ANGL)=221.483 | | E(DIHE)=2812.562 E(IMPR)=48.604 E(VDW )=1903.175 E(ELEC)=-27379.293 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=60.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-21643.221 grad(E)=0.753 E(BOND)=687.046 E(ANGL)=221.749 | | E(DIHE)=2812.586 E(IMPR)=48.666 E(VDW )=1905.087 E(ELEC)=-27383.247 | | E(HARM)=0.000 E(CDIH)=3.966 E(NCS )=0.000 E(NOE )=60.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-21643.224 grad(E)=0.789 E(BOND)=687.087 E(ANGL)=221.769 | | E(DIHE)=2812.587 E(IMPR)=48.699 E(VDW )=1905.183 E(ELEC)=-27383.443 | | E(HARM)=0.000 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=60.930 | | E(COUP)=0.000 E(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 =-21644.174 grad(E)=0.752 E(BOND)=687.660 E(ANGL)=221.970 | | E(DIHE)=2812.631 E(IMPR)=48.614 E(VDW )=1907.256 E(ELEC)=-27387.300 | | E(HARM)=0.000 E(CDIH)=4.021 E(NCS )=0.000 E(NOE )=60.973 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-21644.183 grad(E)=0.684 E(BOND)=687.594 E(ANGL)=221.941 | | E(DIHE)=2812.626 E(IMPR)=48.565 E(VDW )=1907.076 E(ELEC)=-27386.969 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=60.969 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-21645.221 grad(E)=0.466 E(BOND)=687.559 E(ANGL)=221.764 | | E(DIHE)=2812.621 E(IMPR)=48.302 E(VDW )=1908.492 E(ELEC)=-27388.981 | | E(HARM)=0.000 E(CDIH)=4.051 E(NCS )=0.000 E(NOE )=60.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-21645.455 grad(E)=0.634 E(BOND)=687.693 E(ANGL)=221.744 | | E(DIHE)=2812.625 E(IMPR)=48.344 E(VDW )=1909.570 E(ELEC)=-27390.489 | | E(HARM)=0.000 E(CDIH)=4.084 E(NCS )=0.000 E(NOE )=60.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-21646.398 grad(E)=0.848 E(BOND)=687.796 E(ANGL)=221.714 | | E(DIHE)=2812.481 E(IMPR)=48.449 E(VDW )=1911.760 E(ELEC)=-27393.556 | | E(HARM)=0.000 E(CDIH)=4.034 E(NCS )=0.000 E(NOE )=60.923 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-21646.415 grad(E)=0.745 E(BOND)=687.755 E(ANGL)=221.700 | | E(DIHE)=2812.497 E(IMPR)=48.363 E(VDW )=1911.501 E(ELEC)=-27393.197 | | E(HARM)=0.000 E(CDIH)=4.037 E(NCS )=0.000 E(NOE )=60.929 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-21647.310 grad(E)=0.683 E(BOND)=688.111 E(ANGL)=221.809 | | E(DIHE)=2812.400 E(IMPR)=48.378 E(VDW )=1913.477 E(ELEC)=-27396.351 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=60.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-21647.314 grad(E)=0.638 E(BOND)=688.075 E(ANGL)=221.795 | | E(DIHE)=2812.406 E(IMPR)=48.339 E(VDW )=1913.349 E(ELEC)=-27396.149 | | E(HARM)=0.000 E(CDIH)=3.992 E(NCS )=0.000 E(NOE )=60.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.295 grad(E)=0.438 E(BOND)=688.274 E(ANGL)=221.824 | | E(DIHE)=2812.336 E(IMPR)=48.307 E(VDW )=1914.640 E(ELEC)=-27398.554 | | E(HARM)=0.000 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=60.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0002 ----------------------- | Etotal =-21648.576 grad(E)=0.600 E(BOND)=688.640 E(ANGL)=221.978 | | E(DIHE)=2812.279 E(IMPR)=48.502 E(VDW )=1915.809 E(ELEC)=-27400.696 | | E(HARM)=0.000 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=60.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0004 ----------------------- | Etotal =-21649.743 grad(E)=0.720 E(BOND)=688.327 E(ANGL)=222.080 | | E(DIHE)=2812.299 E(IMPR)=48.641 E(VDW )=1917.954 E(ELEC)=-27403.902 | | E(HARM)=0.000 E(CDIH)=4.009 E(NCS )=0.000 E(NOE )=60.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-21649.746 grad(E)=0.758 E(BOND)=688.329 E(ANGL)=222.098 | | E(DIHE)=2812.300 E(IMPR)=48.673 E(VDW )=1918.072 E(ELEC)=-27404.075 | | E(HARM)=0.000 E(CDIH)=4.008 E(NCS )=0.000 E(NOE )=60.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-21650.104 grad(E)=1.180 E(BOND)=687.885 E(ANGL)=222.208 | | E(DIHE)=2812.321 E(IMPR)=49.156 E(VDW )=1920.339 E(ELEC)=-27406.775 | | E(HARM)=0.000 E(CDIH)=3.964 E(NCS )=0.000 E(NOE )=60.797 | | 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= 126 ------ stepsize= -0.0001 ----------------------- | Etotal =-21650.436 grad(E)=0.626 E(BOND)=688.000 E(ANGL)=222.118 | | E(DIHE)=2812.311 E(IMPR)=48.607 E(VDW )=1919.404 E(ELEC)=-27405.673 | | E(HARM)=0.000 E(CDIH)=3.979 E(NCS )=0.000 E(NOE )=60.818 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0001 ----------------------- | Etotal =-21651.177 grad(E)=0.433 E(BOND)=687.580 E(ANGL)=221.982 | | E(DIHE)=2812.272 E(IMPR)=48.492 E(VDW )=1920.340 E(ELEC)=-27406.567 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=60.764 | | 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= 128 ------ stepsize= 0.0002 ----------------------- | Etotal =-21651.547 grad(E)=0.562 E(BOND)=687.244 E(ANGL)=221.945 | | E(DIHE)=2812.229 E(IMPR)=48.538 E(VDW )=1921.632 E(ELEC)=-27407.780 | | E(HARM)=0.000 E(CDIH)=3.953 E(NCS )=0.000 E(NOE )=60.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-21652.504 grad(E)=0.593 E(BOND)=687.334 E(ANGL)=221.938 | | E(DIHE)=2812.227 E(IMPR)=48.448 E(VDW )=1923.406 E(ELEC)=-27410.516 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=60.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-21652.509 grad(E)=0.641 E(BOND)=687.362 E(ANGL)=221.951 | | E(DIHE)=2812.228 E(IMPR)=48.477 E(VDW )=1923.556 E(ELEC)=-27410.744 | | E(HARM)=0.000 E(CDIH)=4.039 E(NCS )=0.000 E(NOE )=60.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-21653.094 grad(E)=0.920 E(BOND)=687.827 E(ANGL)=222.062 | | E(DIHE)=2812.255 E(IMPR)=48.819 E(VDW )=1925.350 E(ELEC)=-27414.094 | | E(HARM)=0.000 E(CDIH)=4.088 E(NCS )=0.000 E(NOE )=60.600 | | 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= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-21653.200 grad(E)=0.636 E(BOND)=687.644 E(ANGL)=221.997 | | E(DIHE)=2812.246 E(IMPR)=48.547 E(VDW )=1924.841 E(ELEC)=-27413.152 | | E(HARM)=0.000 E(CDIH)=4.072 E(NCS )=0.000 E(NOE )=60.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.032 grad(E)=0.460 E(BOND)=687.796 E(ANGL)=221.980 | | E(DIHE)=2812.241 E(IMPR)=48.603 E(VDW )=1926.046 E(ELEC)=-27415.358 | | E(HARM)=0.000 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=60.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-21654.082 grad(E)=0.568 E(BOND)=687.899 E(ANGL)=222.009 | | E(DIHE)=2812.243 E(IMPR)=48.732 E(VDW )=1926.429 E(ELEC)=-27416.049 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=60.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-21654.970 grad(E)=0.484 E(BOND)=687.793 E(ANGL)=221.758 | | E(DIHE)=2812.207 E(IMPR)=48.727 E(VDW )=1927.585 E(ELEC)=-27417.691 | | E(HARM)=0.000 E(CDIH)=4.059 E(NCS )=0.000 E(NOE )=60.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0001 ----------------------- | Etotal =-21655.035 grad(E)=0.621 E(BOND)=687.830 E(ANGL)=221.720 | | E(DIHE)=2812.198 E(IMPR)=48.828 E(VDW )=1927.998 E(ELEC)=-27418.266 | | E(HARM)=0.000 E(CDIH)=4.068 E(NCS )=0.000 E(NOE )=60.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0003 ----------------------- | Etotal =-21655.554 grad(E)=0.975 E(BOND)=688.279 E(ANGL)=221.378 | | E(DIHE)=2812.156 E(IMPR)=49.178 E(VDW )=1929.462 E(ELEC)=-27420.751 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=60.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-21655.690 grad(E)=0.642 E(BOND)=688.092 E(ANGL)=221.453 | | E(DIHE)=2812.168 E(IMPR)=48.859 E(VDW )=1929.000 E(ELEC)=-27419.976 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=60.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-21656.463 grad(E)=0.494 E(BOND)=688.633 E(ANGL)=221.276 | | E(DIHE)=2812.164 E(IMPR)=48.816 E(VDW )=1929.973 E(ELEC)=-27422.117 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=60.624 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-21656.489 grad(E)=0.584 E(BOND)=688.792 E(ANGL)=221.262 | | E(DIHE)=2812.165 E(IMPR)=48.878 E(VDW )=1930.191 E(ELEC)=-27422.590 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=60.631 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.092 grad(E)=0.626 E(BOND)=689.239 E(ANGL)=221.335 | | E(DIHE)=2812.205 E(IMPR)=48.955 E(VDW )=1931.114 E(ELEC)=-27424.800 | | E(HARM)=0.000 E(CDIH)=4.170 E(NCS )=0.000 E(NOE )=60.690 | | 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= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-21657.097 grad(E)=0.573 E(BOND)=689.193 E(ANGL)=221.323 | | E(DIHE)=2812.201 E(IMPR)=48.912 E(VDW )=1931.038 E(ELEC)=-27424.619 | | E(HARM)=0.000 E(CDIH)=4.171 E(NCS )=0.000 E(NOE )=60.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-21657.846 grad(E)=0.415 E(BOND)=689.191 E(ANGL)=221.410 | | E(DIHE)=2812.248 E(IMPR)=48.736 E(VDW )=1931.763 E(ELEC)=-27426.090 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=60.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-21657.903 grad(E)=0.524 E(BOND)=689.260 E(ANGL)=221.482 | | E(DIHE)=2812.268 E(IMPR)=48.763 E(VDW )=1932.029 E(ELEC)=-27426.619 | | E(HARM)=0.000 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=60.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-21658.621 grad(E)=0.564 E(BOND)=688.887 E(ANGL)=221.175 | | E(DIHE)=2812.374 E(IMPR)=48.622 E(VDW )=1932.720 E(ELEC)=-27427.464 | | E(HARM)=0.000 E(CDIH)=4.168 E(NCS )=0.000 E(NOE )=60.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-21658.627 grad(E)=0.617 E(BOND)=688.865 E(ANGL)=221.155 | | E(DIHE)=2812.386 E(IMPR)=48.644 E(VDW )=1932.791 E(ELEC)=-27427.549 | | E(HARM)=0.000 E(CDIH)=4.173 E(NCS )=0.000 E(NOE )=60.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.248 grad(E)=0.632 E(BOND)=688.527 E(ANGL)=220.761 | | E(DIHE)=2812.474 E(IMPR)=48.603 E(VDW )=1933.400 E(ELEC)=-27428.260 | | E(HARM)=0.000 E(CDIH)=4.241 E(NCS )=0.000 E(NOE )=61.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-21659.260 grad(E)=0.548 E(BOND)=688.552 E(ANGL)=220.798 | | E(DIHE)=2812.462 E(IMPR)=48.552 E(VDW )=1933.323 E(ELEC)=-27428.172 | | E(HARM)=0.000 E(CDIH)=4.232 E(NCS )=0.000 E(NOE )=60.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-21659.926 grad(E)=0.374 E(BOND)=688.352 E(ANGL)=220.628 | | E(DIHE)=2812.552 E(IMPR)=48.436 E(VDW )=1933.695 E(ELEC)=-27428.849 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=61.017 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-21660.027 grad(E)=0.489 E(BOND)=688.317 E(ANGL)=220.582 | | E(DIHE)=2812.606 E(IMPR)=48.502 E(VDW )=1933.913 E(ELEC)=-27429.232 | | E(HARM)=0.000 E(CDIH)=4.253 E(NCS )=0.000 E(NOE )=61.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-21660.703 grad(E)=0.517 E(BOND)=688.214 E(ANGL)=220.710 | | E(DIHE)=2812.622 E(IMPR)=48.527 E(VDW )=1934.362 E(ELEC)=-27430.376 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=61.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-21660.711 grad(E)=0.576 E(BOND)=688.223 E(ANGL)=220.742 | | E(DIHE)=2812.625 E(IMPR)=48.565 E(VDW )=1934.419 E(ELEC)=-27430.517 | | E(HARM)=0.000 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=61.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.043 grad(E)=0.863 E(BOND)=688.227 E(ANGL)=220.937 | | E(DIHE)=2812.608 E(IMPR)=48.733 E(VDW )=1934.823 E(ELEC)=-27431.599 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=61.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-21661.163 grad(E)=0.537 E(BOND)=688.192 E(ANGL)=220.849 | | E(DIHE)=2812.613 E(IMPR)=48.506 E(VDW )=1934.683 E(ELEC)=-27431.234 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=61.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-21661.729 grad(E)=0.356 E(BOND)=688.093 E(ANGL)=220.803 | | E(DIHE)=2812.598 E(IMPR)=48.354 E(VDW )=1934.824 E(ELEC)=-27431.645 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=61.018 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-21661.883 grad(E)=0.465 E(BOND)=688.120 E(ANGL)=220.833 | | E(DIHE)=2812.587 E(IMPR)=48.353 E(VDW )=1934.952 E(ELEC)=-27431.995 | | E(HARM)=0.000 E(CDIH)=4.245 E(NCS )=0.000 E(NOE )=61.023 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-21662.464 grad(E)=0.539 E(BOND)=688.073 E(ANGL)=220.739 | | E(DIHE)=2812.474 E(IMPR)=48.350 E(VDW )=1935.183 E(ELEC)=-27432.469 | | E(HARM)=0.000 E(CDIH)=4.217 E(NCS )=0.000 E(NOE )=60.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-21662.468 grad(E)=0.585 E(BOND)=688.080 E(ANGL)=220.738 | | E(DIHE)=2812.464 E(IMPR)=48.376 E(VDW )=1935.204 E(ELEC)=-27432.511 | | E(HARM)=0.000 E(CDIH)=4.215 E(NCS )=0.000 E(NOE )=60.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-21662.984 grad(E)=0.542 E(BOND)=688.407 E(ANGL)=220.762 | | E(DIHE)=2812.344 E(IMPR)=48.298 E(VDW )=1935.471 E(ELEC)=-27433.335 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=60.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-21662.991 grad(E)=0.480 E(BOND)=688.359 E(ANGL)=220.751 | | E(DIHE)=2812.357 E(IMPR)=48.268 E(VDW )=1935.442 E(ELEC)=-27433.248 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=60.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.502 grad(E)=0.339 E(BOND)=688.728 E(ANGL)=220.798 | | E(DIHE)=2812.338 E(IMPR)=48.136 E(VDW )=1935.598 E(ELEC)=-27434.127 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=60.813 | | 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= 162 ------ stepsize= 0.0002 ----------------------- | Etotal =-21663.652 grad(E)=0.468 E(BOND)=689.165 E(ANGL)=220.904 | | E(DIHE)=2812.324 E(IMPR)=48.145 E(VDW )=1935.747 E(ELEC)=-27434.920 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=60.752 | | 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= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-21664.152 grad(E)=0.614 E(BOND)=689.567 E(ANGL)=221.044 | | E(DIHE)=2812.304 E(IMPR)=48.228 E(VDW )=1935.980 E(ELEC)=-27436.229 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=60.673 | | 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= 164 ------ stepsize= -0.0001 ----------------------- | Etotal =-21664.172 grad(E)=0.508 E(BOND)=689.477 E(ANGL)=221.006 | | E(DIHE)=2812.306 E(IMPR)=48.153 E(VDW )=1935.940 E(ELEC)=-27436.013 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=60.686 | | 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= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-21664.719 grad(E)=0.467 E(BOND)=689.359 E(ANGL)=221.075 | | E(DIHE)=2812.278 E(IMPR)=48.112 E(VDW )=1936.073 E(ELEC)=-27436.549 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=60.648 | | 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= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-21664.720 grad(E)=0.490 E(BOND)=689.359 E(ANGL)=221.083 | | E(DIHE)=2812.277 E(IMPR)=48.125 E(VDW )=1936.080 E(ELEC)=-27436.577 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=60.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.217 grad(E)=0.533 E(BOND)=689.040 E(ANGL)=221.140 | | E(DIHE)=2812.207 E(IMPR)=48.130 E(VDW )=1936.186 E(ELEC)=-27436.820 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=60.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.217 grad(E)=0.525 E(BOND)=689.043 E(ANGL)=221.139 | | E(DIHE)=2812.208 E(IMPR)=48.126 E(VDW )=1936.185 E(ELEC)=-27436.817 | | E(HARM)=0.000 E(CDIH)=4.272 E(NCS )=0.000 E(NOE )=60.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-21665.617 grad(E)=0.582 E(BOND)=688.868 E(ANGL)=221.180 | | E(DIHE)=2812.158 E(IMPR)=48.215 E(VDW )=1936.276 E(ELEC)=-27437.202 | | E(HARM)=0.000 E(CDIH)=4.265 E(NCS )=0.000 E(NOE )=60.623 | | 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= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-21665.633 grad(E)=0.481 E(BOND)=688.881 E(ANGL)=221.164 | | E(DIHE)=2812.166 E(IMPR)=48.147 E(VDW )=1936.260 E(ELEC)=-27437.140 | | E(HARM)=0.000 E(CDIH)=4.266 E(NCS )=0.000 E(NOE )=60.624 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-21666.109 grad(E)=0.322 E(BOND)=688.847 E(ANGL)=221.151 | | E(DIHE)=2812.156 E(IMPR)=48.115 E(VDW )=1936.333 E(ELEC)=-27437.621 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=60.632 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-21666.183 grad(E)=0.419 E(BOND)=688.887 E(ANGL)=221.180 | | E(DIHE)=2812.153 E(IMPR)=48.192 E(VDW )=1936.380 E(ELEC)=-27437.898 | | E(HARM)=0.000 E(CDIH)=4.286 E(NCS )=0.000 E(NOE )=60.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.705 grad(E)=0.385 E(BOND)=688.726 E(ANGL)=221.178 | | E(DIHE)=2812.152 E(IMPR)=48.232 E(VDW )=1936.445 E(ELEC)=-27438.388 | | E(HARM)=0.000 E(CDIH)=4.296 E(NCS )=0.000 E(NOE )=60.655 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-21666.741 grad(E)=0.493 E(BOND)=688.716 E(ANGL)=221.206 | | E(DIHE)=2812.152 E(IMPR)=48.304 E(VDW )=1936.470 E(ELEC)=-27438.552 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=60.662 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-21666.944 grad(E)=0.776 E(BOND)=688.471 E(ANGL)=221.194 | | E(DIHE)=2812.193 E(IMPR)=48.477 E(VDW )=1936.460 E(ELEC)=-27438.736 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=60.690 | | 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= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-21667.081 grad(E)=0.442 E(BOND)=688.531 E(ANGL)=221.176 | | E(DIHE)=2812.176 E(IMPR)=48.256 E(VDW )=1936.461 E(ELEC)=-27438.667 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=60.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.497 grad(E)=0.299 E(BOND)=688.311 E(ANGL)=221.058 | | E(DIHE)=2812.159 E(IMPR)=48.126 E(VDW )=1936.377 E(ELEC)=-27438.526 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=60.696 | | 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= 178 ------ stepsize= 0.0002 ----------------------- | Etotal =-21667.625 grad(E)=0.397 E(BOND)=688.203 E(ANGL)=221.005 | | E(DIHE)=2812.145 E(IMPR)=48.092 E(VDW )=1936.303 E(ELEC)=-27438.391 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=60.713 | | 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= 179 ------ stepsize= 0.0003 ----------------------- | Etotal =-21668.087 grad(E)=0.446 E(BOND)=688.235 E(ANGL)=220.856 | | E(DIHE)=2812.131 E(IMPR)=48.107 E(VDW )=1936.170 E(ELEC)=-27438.659 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=60.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-21668.090 grad(E)=0.480 E(BOND)=688.246 E(ANGL)=220.851 | | E(DIHE)=2812.131 E(IMPR)=48.125 E(VDW )=1936.160 E(ELEC)=-27438.680 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=60.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.393 grad(E)=0.636 E(BOND)=688.575 E(ANGL)=220.880 | | E(DIHE)=2812.142 E(IMPR)=48.154 E(VDW )=1936.028 E(ELEC)=-27439.314 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=60.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= -0.0001 ----------------------- | Etotal =-21668.435 grad(E)=0.459 E(BOND)=688.469 E(ANGL)=220.858 | | E(DIHE)=2812.139 E(IMPR)=48.067 E(VDW )=1936.061 E(ELEC)=-27439.151 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=60.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-21668.843 grad(E)=0.340 E(BOND)=688.700 E(ANGL)=220.881 | | E(DIHE)=2812.137 E(IMPR)=47.955 E(VDW )=1935.955 E(ELEC)=-27439.613 | | E(HARM)=0.000 E(CDIH)=4.334 E(NCS )=0.000 E(NOE )=60.807 | | 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= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-21668.875 grad(E)=0.431 E(BOND)=688.816 E(ANGL)=220.908 | | E(DIHE)=2812.137 E(IMPR)=47.979 E(VDW )=1935.918 E(ELEC)=-27439.784 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=60.813 | | 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= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.244 grad(E)=0.465 E(BOND)=688.973 E(ANGL)=220.772 | | E(DIHE)=2812.109 E(IMPR)=48.036 E(VDW )=1935.741 E(ELEC)=-27440.005 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=60.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.244 grad(E)=0.450 E(BOND)=688.965 E(ANGL)=220.775 | | E(DIHE)=2812.109 E(IMPR)=48.027 E(VDW )=1935.747 E(ELEC)=-27439.998 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=60.808 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-21669.625 grad(E)=0.398 E(BOND)=688.996 E(ANGL)=220.613 | | E(DIHE)=2812.064 E(IMPR)=48.022 E(VDW )=1935.546 E(ELEC)=-27439.963 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=60.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-21669.625 grad(E)=0.411 E(BOND)=689.000 E(ANGL)=220.610 | | E(DIHE)=2812.062 E(IMPR)=48.029 E(VDW )=1935.539 E(ELEC)=-27439.961 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=60.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.024 grad(E)=0.365 E(BOND)=689.002 E(ANGL)=220.632 | | E(DIHE)=2812.007 E(IMPR)=47.957 E(VDW )=1935.298 E(ELEC)=-27439.993 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=60.776 | | 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= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-21670.049 grad(E)=0.460 E(BOND)=689.030 E(ANGL)=220.657 | | E(DIHE)=2811.990 E(IMPR)=47.985 E(VDW )=1935.222 E(ELEC)=-27440.002 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=60.770 | | 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= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.380 grad(E)=0.475 E(BOND)=689.224 E(ANGL)=220.955 | | E(DIHE)=2811.921 E(IMPR)=47.890 E(VDW )=1934.878 E(ELEC)=-27440.277 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=60.724 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-21670.397 grad(E)=0.386 E(BOND)=689.173 E(ANGL)=220.891 | | E(DIHE)=2811.933 E(IMPR)=47.860 E(VDW )=1934.939 E(ELEC)=-27440.229 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=60.732 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.766 grad(E)=0.265 E(BOND)=689.243 E(ANGL)=220.943 | | E(DIHE)=2811.886 E(IMPR)=47.827 E(VDW )=1934.696 E(ELEC)=-27440.346 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=60.687 | | 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= 194 ------ stepsize= 0.0002 ----------------------- | Etotal =-21670.866 grad(E)=0.358 E(BOND)=689.387 E(ANGL)=221.036 | | E(DIHE)=2811.849 E(IMPR)=47.865 E(VDW )=1934.491 E(ELEC)=-27440.445 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=60.648 | | 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= 195 ------ stepsize= 0.0004 ----------------------- | Etotal =-21671.273 grad(E)=0.415 E(BOND)=689.154 E(ANGL)=220.613 | | E(DIHE)=2811.768 E(IMPR)=48.079 E(VDW )=1934.070 E(ELEC)=-27439.847 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=60.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-21671.273 grad(E)=0.430 E(BOND)=689.150 E(ANGL)=220.600 | | E(DIHE)=2811.765 E(IMPR)=48.094 E(VDW )=1934.054 E(ELEC)=-27439.824 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=60.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-21671.454 grad(E)=0.695 E(BOND)=688.764 E(ANGL)=220.264 | | E(DIHE)=2811.693 E(IMPR)=48.365 E(VDW )=1933.639 E(ELEC)=-27439.077 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=60.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= -0.0001 ----------------------- | Etotal =-21671.535 grad(E)=0.425 E(BOND)=688.878 E(ANGL)=220.370 | | E(DIHE)=2811.719 E(IMPR)=48.165 E(VDW )=1933.786 E(ELEC)=-27439.345 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=60.586 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-21671.874 grad(E)=0.289 E(BOND)=688.572 E(ANGL)=220.290 | | E(DIHE)=2811.698 E(IMPR)=48.149 E(VDW )=1933.507 E(ELEC)=-27439.018 | | E(HARM)=0.000 E(CDIH)=4.321 E(NCS )=0.000 E(NOE )=60.607 | | 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= 200 ------ stepsize= 0.0001 ----------------------- | Etotal =-21671.912 grad(E)=0.368 E(BOND)=688.463 E(ANGL)=220.273 | | E(DIHE)=2811.689 E(IMPR)=48.202 E(VDW )=1933.380 E(ELEC)=-27438.863 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=60.617 | | 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 | ------------------------------------------------------------------------------- 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. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.5)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.5)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.4)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.4)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.029, #(violat.> 0.3)= 0 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.3)= 0 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.809 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.358 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.218 E(NOE)= 2.369 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.257 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.297 E(NOE)= 4.425 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.203 E(NOE)= 2.050 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.270 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.280 E(NOE)= 3.923 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.925 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.215 E(NOE)= 2.309 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.977 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.277 E(NOE)= 3.845 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.343 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.263 E(NOE)= 3.466 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.554 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.204 E(NOE)= 2.085 NOEPRI: RMS diff. = 0.029, #(violat.> 0.2)= 9 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.2)= 9 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 9.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 30 GLN HA set-j-atoms 30 GLN HB2 R= 2.928 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.128 E(NOE)= 0.814 ========== spectrum 1 restraint 13 ========== set-i-atoms 38 LYS HA set-j-atoms 38 LYS HB1 R= 2.953 NOE= 0.00 (- 0.00/+ 2.80) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 16 ========== set-i-atoms 42 VAL HA set-j-atoms 42 VAL HB R= 2.997 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.137 E(NOE)= 0.932 ========== spectrum 1 restraint 26 ========== set-i-atoms 76 ASP HA set-j-atoms 76 ASP HB1 R= 2.983 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.123 E(NOE)= 0.760 ========== spectrum 1 restraint 32 ========== set-i-atoms 94 THR HA set-j-atoms 94 THR HB R= 2.947 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.237 E(NOE)= 2.809 ========== spectrum 1 restraint 42 ========== set-i-atoms 121 LYS HA set-j-atoms 121 LYS HB2 R= 2.877 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.107 E(NOE)= 0.568 ========== spectrum 1 restraint 53 ========== set-i-atoms 14 GLU HN set-j-atoms 14 GLU HB1 R= 3.499 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.139 E(NOE)= 0.969 ========== spectrum 1 restraint 59 ========== set-i-atoms 17 GLN HB1 set-j-atoms 18 VAL HN R= 3.605 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.155 E(NOE)= 1.194 ========== spectrum 1 restraint 81 ========== set-i-atoms 31 LEU HN set-j-atoms 31 LEU HB1 R= 3.358 NOE= 0.00 (- 0.00/+ 3.14) Delta= -0.218 E(NOE)= 2.369 ========== spectrum 1 restraint 84 ========== set-i-atoms 31 LEU HA set-j-atoms 34 ALA HN R= 3.223 NOE= 0.00 (- 0.00/+ 3.11) Delta= -0.113 E(NOE)= 0.639 ========== spectrum 1 restraint 111 ========== set-i-atoms 62 ASP HB2 set-j-atoms 63 LEU HN R= 3.577 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 150 ========== set-i-atoms 97 PHE HN set-j-atoms 97 PHE HB1 R= 3.489 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.189 E(NOE)= 1.788 ========== spectrum 1 restraint 160 ========== set-i-atoms 105 ASP HN set-j-atoms 105 ASP HB2 R= 3.839 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.139 E(NOE)= 0.964 ========== spectrum 1 restraint 184 ========== set-i-atoms 121 LYS HN set-j-atoms 121 LYS HB1 R= 3.257 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.297 E(NOE)= 4.425 ========== spectrum 1 restraint 191 ========== set-i-atoms 80 LEU HN set-j-atoms 80 LEU HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.203 E(NOE)= 2.050 ========== spectrum 1 restraint 193 ========== set-i-atoms 98 LEU HA set-j-atoms 105 ASP HN R= 3.740 NOE= 0.00 (- 0.00/+ 3.55) Delta= -0.190 E(NOE)= 1.797 ========== spectrum 1 restraint 215 ========== set-i-atoms 32 GLN HA set-j-atoms 36 GLU HN R= 3.570 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.150 E(NOE)= 1.128 ========== spectrum 1 restraint 239 ========== set-i-atoms 74 LYS HA set-j-atoms 74 LYS HE1 74 LYS HE2 R= 4.270 NOE= 0.00 (- 0.00/+ 3.99) Delta= -0.280 E(NOE)= 3.923 ========== spectrum 1 restraint 255 ========== set-i-atoms 111 LYS HA set-j-atoms 111 LYS HD2 R= 4.676 NOE= 0.00 (- 0.00/+ 4.57) Delta= -0.106 E(NOE)= 0.559 ========== spectrum 1 restraint 259 ========== set-i-atoms 111 LYS HG2 set-j-atoms 111 LYS HD1 R= 2.921 NOE= 0.00 (- 0.00/+ 2.77) Delta= -0.151 E(NOE)= 1.135 ========== spectrum 1 restraint 272 ========== set-i-atoms 123 LEU HB1 set-j-atoms 123 LEU HG R= 2.925 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.215 E(NOE)= 2.309 ========== spectrum 1 restraint 302 ========== set-i-atoms 63 LEU HN set-j-atoms 63 LEU HG R= 3.977 NOE= 0.00 (- 0.00/+ 3.70) Delta= -0.277 E(NOE)= 3.845 ========== spectrum 1 restraint 533 ========== set-i-atoms 53 CYS HA set-j-atoms 56 ILE HD11 56 ILE HD12 56 ILE HD13 R= 5.597 NOE= 0.00 (- 0.00/+ 5.47) Delta= -0.127 E(NOE)= 0.802 ========== spectrum 1 restraint 662 ========== set-i-atoms 122 HIS HN set-j-atoms 122 HIS HB1 R= 3.531 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.111 E(NOE)= 0.619 ========== spectrum 1 restraint 664 ========== set-i-atoms 115 LEU HB2 set-j-atoms 116 GLN HN R= 3.463 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.103 E(NOE)= 0.534 ========== spectrum 1 restraint 680 ========== set-i-atoms 95 PHE HN set-j-atoms 95 PHE HB1 R= 3.547 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.127 E(NOE)= 0.810 ========== spectrum 1 restraint 697 ========== set-i-atoms 79 GLU HN set-j-atoms 79 GLU HB1 R= 3.470 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.170 E(NOE)= 1.451 ========== spectrum 1 restraint 729 ========== set-i-atoms 45 PHE HN set-j-atoms 45 PHE HB1 R= 3.557 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 743 ========== set-i-atoms 39 THR HB set-j-atoms 40 LEU HN R= 3.641 NOE= 0.00 (- 0.00/+ 3.48) Delta= -0.161 E(NOE)= 1.294 ========== spectrum 1 restraint 747 ========== set-i-atoms 35 ASN HB2 set-j-atoms 36 GLU HN R= 3.331 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.121 E(NOE)= 0.730 ========== spectrum 1 restraint 751 ========== set-i-atoms 30 GLN HN set-j-atoms 30 GLN HB1 R= 3.412 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.172 E(NOE)= 1.484 ========== spectrum 1 restraint 763 ========== set-i-atoms 21 CYS HN set-j-atoms 21 CYS HB1 R= 3.528 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.108 E(NOE)= 0.585 ========== spectrum 1 restraint 797 ========== set-i-atoms 123 LEU HN set-j-atoms 123 LEU HB1 R= 3.343 NOE= 0.00 (- 0.00/+ 3.08) Delta= -0.263 E(NOE)= 3.466 ========== spectrum 1 restraint 845 ========== set-i-atoms 38 LYS HN set-j-atoms 38 LYS HG2 R= 4.554 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.204 E(NOE)= 2.085 NOEPRI: RMS diff. = 0.029, #(violat.> 0.1)= 34 of 1468 NOEs NOEPRI: RMS diff. class NIL = 0.029, #(viol.> 0.1)= 34 of 1468 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 34.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.287374E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 185 overall scale = 200.0000 Number of dihedral angle restraints= 185 Number of violations greater than 5.000: 0 RMS deviation= 0.620 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.619730 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 14 N | 14 CA ) 1.408 1.458 -0.050 0.634 250.000 ( 97 N | 97 CA ) 1.402 1.458 -0.056 0.796 250.000 ( 121 N | 121 CA ) 1.405 1.458 -0.053 0.713 250.000 ( 123 N | 123 CA ) 1.403 1.458 -0.055 0.766 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187240E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 5 CD2 | 5 NE2 | 5 HE2 ) 120.432 125.505 -5.074 0.392 50.000 ( 8 N | 8 CA | 8 C ) 105.477 111.140 -5.663 2.442 250.000 ( 31 HN | 31 N | 31 CA ) 113.169 119.237 -6.068 0.561 50.000 ( 31 CA | 31 CB | 31 HB2 ) 103.378 109.283 -5.906 0.531 50.000 ( 30 C | 31 N | 31 HN ) 124.561 119.249 5.312 0.430 50.000 ( 37 CB | 37 OG | 37 HG ) 104.373 109.497 -5.124 0.400 50.000 ( 38 HN | 38 N | 38 CA ) 114.163 119.237 -5.074 0.392 50.000 ( 38 CB | 38 CG | 38 HG2 ) 102.663 108.724 -6.061 0.559 50.000 ( 38 HG2 | 38 CG | 38 CD ) 113.870 108.724 5.147 0.403 50.000 ( 39 HB | 39 CB | 39 OG1 ) 114.182 108.693 5.489 0.459 50.000 ( 46 CB | 46 OG1 | 46 HG1 ) 103.523 109.500 -5.977 0.544 50.000 ( 54 HH21| 54 NH2 | 54 HH22) 114.730 120.002 -5.272 0.423 50.000 ( 63 CB | 63 CG | 63 HG ) 97.781 109.249 -11.468 2.003 50.000 ( 63 HG | 63 CG | 63 CD1 ) 113.316 108.128 5.188 0.410 50.000 ( 74 N | 74 CA | 74 HA ) 115.125 108.051 7.074 0.762 50.000 ( 74 CD | 74 CE | 74 HE1 ) 97.744 108.724 -10.979 1.836 50.000 ( 74 CD | 74 CE | 74 HE2 ) 113.884 108.724 5.160 0.406 50.000 ( 80 HN | 80 N | 80 CA ) 113.707 119.237 -5.530 0.466 50.000 ( 99 CE | 99 NZ | 99 HZ1 ) 114.768 109.469 5.298 0.428 50.000 ( 105 CA | 105 CB | 105 HB2 ) 103.636 109.283 -5.647 0.486 50.000 ( 117 CB | 117 OG | 117 HG ) 103.552 109.497 -5.945 0.538 50.000 ( 121 HN | 121 N | 121 CA ) 111.375 119.237 -7.861 0.941 50.000 ( 121 CA | 121 CB | 121 HB2 ) 101.243 109.283 -8.040 0.985 50.000 ( 120 C | 121 N | 121 HN ) 125.554 119.249 6.305 0.605 50.000 ( 123 HN | 123 N | 123 CA ) 111.124 119.237 -8.113 1.003 50.000 ( 122 C | 123 N | 123 HN ) 126.548 119.249 7.299 0.811 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 26 RMS deviation= 1.041 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04099 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 26.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) 174.970 180.000 5.030 0.771 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) 172.957 180.000 7.043 1.511 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) -174.129 180.000 -5.871 1.050 100.000 0 ( 13 CA | 13 C | 14 N | 14 CA ) -173.061 180.000 -6.939 1.467 100.000 0 ( 45 CA | 45 C | 46 N | 46 CA ) -172.803 180.000 -7.197 1.578 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.308 180.000 5.692 0.987 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -173.790 180.000 -6.210 1.175 100.000 0 ( 104 CA | 104 C | 105 N | 105 CA ) -173.151 180.000 -6.849 1.429 100.000 0 ( 111 CA | 111 C | 112 N | 112 CA ) -173.758 180.000 -6.242 1.187 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 9 RMS deviation= 1.058 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.05772 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 9.00000 (real) X-PLOR> X-PLOR> if ($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: 1960 atoms have been selected out of 5905 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1960 atoms have been selected out of 5905 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 11048 exclusions, 5050 interactions(1-4) and 5998 GB exclusions NBONDS: found 201411 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-4413.979 grad(E)=2.469 E(BOND)=60.383 E(ANGL)=170.112 | | E(DIHE)=562.338 E(IMPR)=48.202 E(VDW )=-548.205 E(ELEC)=-4771.755 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=60.617 | | 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 | ------------------------------------------------------------------------------- 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: 1960 atoms have been selected out of 5905 ASSFIL: file /u/volkman/at3g51030/9valid/c84a/refined_input/refined_13.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= 5905 current= 0 HEAP: maximum use= 2545292 current use= 822672 X-PLOR: total CPU time= 1085.5100 s X-PLOR: entry time at 09:26:35 11-Sep-04 X-PLOR: exit time at 09:44:40 11-Sep-04