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: 28-Dec-04 09:23:13 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/at1g16640/9valid/9d/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:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_13.pd" COOR>REMARK Structure NOT ACCEPTED COOR>REMARK E-overall: 3058.02 COOR>REMARK E-NOE_restraints: 33.3694 COOR>REMARK E-CDIH_restraints: 6.29826 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.245148E-02 COOR>REMARK RMS-CDIH_restraints: 0.847299 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 3 5 13 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 1 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:28-Dec-04 08:58:41 created by user: COOR>ATOM 1 HA MET 1 2.960 -0.601 -1.113 1.00 0.00 COOR>ATOM 2 CB MET 1 1.214 -0.606 -2.357 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.856000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = 0.171000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 30.004000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.425000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.767000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.684000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1695(MAXA= 36000) NBOND= 1713(MAXB= 36000) NTHETA= 3070(MAXT= 36000) NGRP= 110(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2343(MAXA= 36000) NBOND= 2145(MAXB= 36000) NTHETA= 3286(MAXT= 36000) NGRP= 326(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1797(MAXA= 36000) NBOND= 1781(MAXB= 36000) NTHETA= 3104(MAXT= 36000) NGRP= 144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2445(MAXA= 36000) NBOND= 2213(MAXB= 36000) NTHETA= 3320(MAXT= 36000) NGRP= 360(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1947(MAXA= 36000) NBOND= 1881(MAXB= 36000) NTHETA= 3154(MAXT= 36000) NGRP= 194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2595(MAXA= 36000) NBOND= 2313(MAXB= 36000) NTHETA= 3370(MAXT= 36000) NGRP= 410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2073(MAXA= 36000) NBOND= 1965(MAXB= 36000) NTHETA= 3196(MAXT= 36000) NGRP= 236(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2721(MAXA= 36000) NBOND= 2397(MAXB= 36000) NTHETA= 3412(MAXT= 36000) NGRP= 452(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2259(MAXA= 36000) NBOND= 2089(MAXB= 36000) NTHETA= 3258(MAXT= 36000) NGRP= 298(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2907(MAXA= 36000) NBOND= 2521(MAXB= 36000) NTHETA= 3474(MAXT= 36000) NGRP= 514(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2358(MAXA= 36000) NBOND= 2155(MAXB= 36000) NTHETA= 3291(MAXT= 36000) NGRP= 331(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3006(MAXA= 36000) NBOND= 2587(MAXB= 36000) NTHETA= 3507(MAXT= 36000) NGRP= 547(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2433(MAXA= 36000) NBOND= 2205(MAXB= 36000) NTHETA= 3316(MAXT= 36000) NGRP= 356(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3081(MAXA= 36000) NBOND= 2637(MAXB= 36000) NTHETA= 3532(MAXT= 36000) NGRP= 572(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2559(MAXA= 36000) NBOND= 2289(MAXB= 36000) NTHETA= 3358(MAXT= 36000) NGRP= 398(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3207(MAXA= 36000) NBOND= 2721(MAXB= 36000) NTHETA= 3574(MAXT= 36000) NGRP= 614(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2574(MAXA= 36000) NBOND= 2299(MAXB= 36000) NTHETA= 3363(MAXT= 36000) NGRP= 403(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3222(MAXA= 36000) NBOND= 2731(MAXB= 36000) NTHETA= 3579(MAXT= 36000) NGRP= 619(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2664(MAXA= 36000) NBOND= 2359(MAXB= 36000) NTHETA= 3393(MAXT= 36000) NGRP= 433(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3312(MAXA= 36000) NBOND= 2791(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 649(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2859(MAXA= 36000) NBOND= 2489(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3507(MAXA= 36000) NBOND= 2921(MAXB= 36000) NTHETA= 3674(MAXT= 36000) NGRP= 714(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2946(MAXA= 36000) NBOND= 2547(MAXB= 36000) NTHETA= 3487(MAXT= 36000) NGRP= 527(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3594(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3102(MAXA= 36000) NBOND= 2651(MAXB= 36000) NTHETA= 3539(MAXT= 36000) NGRP= 579(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3750(MAXA= 36000) NBOND= 3083(MAXB= 36000) NTHETA= 3755(MAXT= 36000) NGRP= 795(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3105(MAXA= 36000) NBOND= 2653(MAXB= 36000) NTHETA= 3540(MAXT= 36000) NGRP= 580(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3753(MAXA= 36000) NBOND= 3085(MAXB= 36000) NTHETA= 3756(MAXT= 36000) NGRP= 796(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3252(MAXA= 36000) NBOND= 2751(MAXB= 36000) NTHETA= 3589(MAXT= 36000) NGRP= 629(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3900(MAXA= 36000) NBOND= 3183(MAXB= 36000) NTHETA= 3805(MAXT= 36000) NGRP= 845(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3414(MAXA= 36000) NBOND= 2859(MAXB= 36000) NTHETA= 3643(MAXT= 36000) NGRP= 683(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4062(MAXA= 36000) NBOND= 3291(MAXB= 36000) NTHETA= 3859(MAXT= 36000) NGRP= 899(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3594(MAXA= 36000) NBOND= 2979(MAXB= 36000) NTHETA= 3703(MAXT= 36000) NGRP= 743(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4242(MAXA= 36000) NBOND= 3411(MAXB= 36000) NTHETA= 3919(MAXT= 36000) NGRP= 959(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3660(MAXA= 36000) NBOND= 3023(MAXB= 36000) NTHETA= 3725(MAXT= 36000) NGRP= 765(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4449(MAXA= 36000) NBOND= 3549(MAXB= 36000) NTHETA= 3988(MAXT= 36000) NGRP= 1028(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3951(MAXA= 36000) NBOND= 3217(MAXB= 36000) NTHETA= 3822(MAXT= 36000) NGRP= 862(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3649(MAXB= 36000) NTHETA= 4038(MAXT= 36000) NGRP= 1078(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3993(MAXA= 36000) NBOND= 3245(MAXB= 36000) NTHETA= 3836(MAXT= 36000) NGRP= 876(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4641(MAXA= 36000) NBOND= 3677(MAXB= 36000) NTHETA= 4052(MAXT= 36000) NGRP= 1092(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4173(MAXA= 36000) NBOND= 3365(MAXB= 36000) NTHETA= 3896(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4821(MAXA= 36000) NBOND= 3797(MAXB= 36000) NTHETA= 4112(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4380(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 3965(MAXT= 36000) NGRP= 1005(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5028(MAXA= 36000) NBOND= 3935(MAXB= 36000) NTHETA= 4181(MAXT= 36000) NGRP= 1221(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4527(MAXA= 36000) NBOND= 3601(MAXB= 36000) NTHETA= 4014(MAXT= 36000) NGRP= 1054(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5175(MAXA= 36000) NBOND= 4033(MAXB= 36000) NTHETA= 4230(MAXT= 36000) NGRP= 1270(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4602(MAXA= 36000) NBOND= 3651(MAXB= 36000) NTHETA= 4039(MAXT= 36000) NGRP= 1079(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5250(MAXA= 36000) NBOND= 4083(MAXB= 36000) NTHETA= 4255(MAXT= 36000) NGRP= 1295(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4707(MAXA= 36000) NBOND= 3721(MAXB= 36000) NTHETA= 4074(MAXT= 36000) NGRP= 1114(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5355(MAXA= 36000) NBOND= 4153(MAXB= 36000) NTHETA= 4290(MAXT= 36000) NGRP= 1330(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4725(MAXA= 36000) NBOND= 3733(MAXB= 36000) NTHETA= 4080(MAXT= 36000) NGRP= 1120(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5373(MAXA= 36000) NBOND= 4165(MAXB= 36000) NTHETA= 4296(MAXT= 36000) NGRP= 1336(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5388(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 1341(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3757(MAXB= 36000) NTHETA= 4092(MAXT= 36000) NGRP= 1132(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5409(MAXA= 36000) NBOND= 4189(MAXB= 36000) NTHETA= 4308(MAXT= 36000) NGRP= 1348(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4779(MAXA= 36000) NBOND= 3769(MAXB= 36000) NTHETA= 4098(MAXT= 36000) NGRP= 1138(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5427(MAXA= 36000) NBOND= 4201(MAXB= 36000) NTHETA= 4314(MAXT= 36000) NGRP= 1354(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5439(MAXA= 36000) NBOND= 4209(MAXB= 36000) NTHETA= 4318(MAXT= 36000) NGRP= 1358(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4791(MAXA= 36000) NBOND= 3777(MAXB= 36000) NTHETA= 4102(MAXT= 36000) NGRP= 1142(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4791 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 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 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 3 atoms have been selected out of 4791 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 1 atoms have been selected out of 4791 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4791 SELRPN: 2 atoms have been selected out of 4791 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4791 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4791 force-constant= 1 140 27 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3114 atoms have been selected out of 4791 SELRPN: 3114 atoms have been selected out of 4791 SELRPN: 3114 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1677 atoms have been selected out of 4791 SELRPN: 1677 atoms have been selected out of 4791 SELRPN: 1677 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4791 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9342 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 457783 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8388.195 grad(E)=20.448 E(BOND)=448.447 E(ANGL)=178.078 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1087.420 E(ELEC)=-10888.067 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8475.180 grad(E)=19.567 E(BOND)=453.712 E(ANGL)=185.868 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1078.299 E(ELEC)=-10978.987 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8581.082 grad(E)=19.317 E(BOND)=527.640 E(ANGL)=291.942 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1053.390 E(ELEC)=-11239.982 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8719.635 grad(E)=18.725 E(BOND)=632.641 E(ANGL)=226.781 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1032.184 E(ELEC)=-11397.168 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8779.031 grad(E)=18.880 E(BOND)=826.371 E(ANGL)=186.507 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1008.867 E(ELEC)=-11586.704 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8965.191 grad(E)=18.681 E(BOND)=859.656 E(ANGL)=188.337 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1009.037 E(ELEC)=-11808.149 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9087.535 grad(E)=19.546 E(BOND)=1108.045 E(ANGL)=204.550 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1021.447 E(ELEC)=-12207.504 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9406.527 grad(E)=20.862 E(BOND)=976.976 E(ANGL)=248.046 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1050.807 E(ELEC)=-12468.283 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9406.909 grad(E)=21.034 E(BOND)=976.298 E(ANGL)=255.473 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1052.828 E(ELEC)=-12477.436 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9722.347 grad(E)=20.070 E(BOND)=968.825 E(ANGL)=258.896 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1093.265 E(ELEC)=-12829.260 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9727.757 grad(E)=19.694 E(BOND)=957.184 E(ANGL)=234.462 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1085.715 E(ELEC)=-12791.046 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9848.032 grad(E)=18.973 E(BOND)=774.075 E(ANGL)=214.455 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1074.032 E(ELEC)=-12696.521 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9851.953 grad(E)=18.711 E(BOND)=794.294 E(ANGL)=203.138 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1075.549 E(ELEC)=-12710.861 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9906.891 grad(E)=18.478 E(BOND)=723.034 E(ANGL)=189.232 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1071.148 E(ELEC)=-12676.233 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9923.699 grad(E)=18.669 E(BOND)=675.080 E(ANGL)=191.607 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1067.486 E(ELEC)=-12643.800 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9971.483 grad(E)=18.865 E(BOND)=619.832 E(ANGL)=263.739 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1054.505 E(ELEC)=-12695.487 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9975.243 grad(E)=18.624 E(BOND)=629.141 E(ANGL)=237.255 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1056.965 E(ELEC)=-12684.531 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10049.907 grad(E)=18.545 E(BOND)=590.886 E(ANGL)=234.895 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1053.264 E(ELEC)=-12714.879 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10132.325 grad(E)=19.082 E(BOND)=581.018 E(ANGL)=239.460 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1054.213 E(ELEC)=-12792.943 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458011 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10300.785 grad(E)=19.354 E(BOND)=707.987 E(ANGL)=217.089 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1038.436 E(ELEC)=-13050.225 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-10301.660 grad(E)=19.476 E(BOND)=723.520 E(ANGL)=220.912 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1038.272 E(ELEC)=-13070.291 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-10370.891 grad(E)=19.268 E(BOND)=982.961 E(ANGL)=226.878 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1013.638 E(ELEC)=-13380.296 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10408.515 grad(E)=18.510 E(BOND)=857.900 E(ANGL)=192.029 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1020.776 E(ELEC)=-13265.148 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10442.012 grad(E)=18.407 E(BOND)=818.089 E(ANGL)=191.602 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1017.236 E(ELEC)=-13254.866 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10464.519 grad(E)=18.568 E(BOND)=777.353 E(ANGL)=197.873 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1011.587 E(ELEC)=-13237.260 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10510.497 grad(E)=18.932 E(BOND)=716.517 E(ANGL)=226.623 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1019.662 E(ELEC)=-13259.226 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10512.421 grad(E)=18.726 E(BOND)=724.386 E(ANGL)=214.756 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1018.080 E(ELEC)=-13255.570 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10582.008 grad(E)=18.666 E(BOND)=689.833 E(ANGL)=221.874 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1036.706 E(ELEC)=-13316.349 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-10599.392 grad(E)=18.959 E(BOND)=686.398 E(ANGL)=241.005 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1057.564 E(ELEC)=-13370.286 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10636.760 grad(E)=19.156 E(BOND)=671.281 E(ANGL)=222.399 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1074.247 E(ELEC)=-13390.615 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10654.232 grad(E)=18.514 E(BOND)=672.396 E(ANGL)=202.938 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1067.602 E(ELEC)=-13383.095 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10691.641 grad(E)=18.414 E(BOND)=684.123 E(ANGL)=198.395 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1071.945 E(ELEC)=-13432.031 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10747.756 grad(E)=18.781 E(BOND)=783.878 E(ANGL)=209.918 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1094.594 E(ELEC)=-13622.074 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458484 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10757.738 grad(E)=19.562 E(BOND)=963.067 E(ANGL)=249.267 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1147.628 E(ELEC)=-13903.627 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10800.761 grad(E)=18.639 E(BOND)=859.227 E(ANGL)=206.468 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1118.987 E(ELEC)=-13771.370 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10862.741 grad(E)=18.497 E(BOND)=782.986 E(ANGL)=194.602 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1136.977 E(ELEC)=-13763.233 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-10873.488 grad(E)=18.742 E(BOND)=750.589 E(ANGL)=199.178 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1149.121 E(ELEC)=-13758.303 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-10922.935 grad(E)=18.807 E(BOND)=711.237 E(ANGL)=224.681 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1183.763 E(ELEC)=-13828.544 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= -0.0002 ----------------------- | Etotal =-10930.251 grad(E)=18.533 E(BOND)=713.771 E(ANGL)=206.406 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1173.962 E(ELEC)=-13810.318 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10973.212 grad(E)=18.401 E(BOND)=665.999 E(ANGL)=208.792 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1164.727 E(ELEC)=-13798.658 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4791 X-PLOR> vector do (refx=x) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14373 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 458607 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 =-10973.212 grad(E)=18.401 E(BOND)=665.999 E(ANGL)=208.792 | | E(DIHE)=716.931 E(IMPR)=29.329 E(VDW )=1164.727 E(ELEC)=-13798.658 | | E(HARM)=0.000 E(CDIH)=6.298 E(NCS )=0.000 E(NOE )=33.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10973.254 grad(E)=18.067 E(BOND)=651.428 E(ANGL)=207.776 | | E(DIHE)=716.867 E(IMPR)=47.482 E(VDW )=1162.779 E(ELEC)=-13799.149 | | E(HARM)=0.001 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=33.311 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11122.831 grad(E)=15.332 E(BOND)=532.958 E(ANGL)=199.471 | | E(DIHE)=716.291 E(IMPR)=47.779 E(VDW )=1145.543 E(ELEC)=-13803.565 | | E(HARM)=0.052 E(CDIH)=5.848 E(NCS )=0.000 E(NOE )=32.791 | | 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11495.425 grad(E)=7.351 E(BOND)=290.960 E(ANGL)=180.550 | | E(DIHE)=713.272 E(IMPR)=51.057 E(VDW )=1060.187 E(ELEC)=-13827.467 | | E(HARM)=1.820 E(CDIH)=4.148 E(NCS )=0.000 E(NOE )=30.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11623.752 grad(E)=4.985 E(BOND)=269.271 E(ANGL)=170.563 | | E(DIHE)=711.928 E(IMPR)=47.641 E(VDW )=1000.085 E(ELEC)=-13855.821 | | E(HARM)=2.580 E(CDIH)=3.013 E(NCS )=0.000 E(NOE )=26.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-11665.314 grad(E)=6.817 E(BOND)=312.767 E(ANGL)=168.360 | | E(DIHE)=710.629 E(IMPR)=45.930 E(VDW )=949.629 E(ELEC)=-13883.150 | | E(HARM)=3.949 E(CDIH)=2.351 E(NCS )=0.000 E(NOE )=24.222 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-11868.465 grad(E)=4.516 E(BOND)=315.676 E(ANGL)=156.352 | | E(DIHE)=707.165 E(IMPR)=52.956 E(VDW )=836.111 E(ELEC)=-13965.616 | | E(HARM)=9.283 E(CDIH)=2.413 E(NCS )=0.000 E(NOE )=17.195 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-11902.780 grad(E)=6.513 E(BOND)=370.550 E(ANGL)=163.048 | | E(DIHE)=705.199 E(IMPR)=58.856 E(VDW )=783.329 E(ELEC)=-14015.538 | | E(HARM)=14.384 E(CDIH)=3.704 E(NCS )=0.000 E(NOE )=13.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0007 ----------------------- | Etotal =-12001.507 grad(E)=8.705 E(BOND)=440.964 E(ANGL)=202.838 | | E(DIHE)=699.542 E(IMPR)=78.025 E(VDW )=668.168 E(ELEC)=-14141.771 | | E(HARM)=36.643 E(CDIH)=7.393 E(NCS )=0.000 E(NOE )=6.691 | | 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= 10 ------ stepsize= -0.0002 ----------------------- | Etotal =-12039.795 grad(E)=5.309 E(BOND)=366.461 E(ANGL)=177.872 | | E(DIHE)=701.216 E(IMPR)=70.180 E(VDW )=701.424 E(ELEC)=-14098.352 | | E(HARM)=27.394 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=8.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12129.039 grad(E)=4.792 E(BOND)=331.287 E(ANGL)=183.449 | | E(DIHE)=698.918 E(IMPR)=77.997 E(VDW )=665.576 E(ELEC)=-14134.010 | | E(HARM)=37.912 E(CDIH)=3.163 E(NCS )=0.000 E(NOE )=6.668 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12129.731 grad(E)=5.144 E(BOND)=333.698 E(ANGL)=185.243 | | E(DIHE)=698.717 E(IMPR)=78.847 E(VDW )=662.505 E(ELEC)=-14137.414 | | E(HARM)=39.083 E(CDIH)=3.064 E(NCS )=0.000 E(NOE )=6.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12212.232 grad(E)=4.538 E(BOND)=297.309 E(ANGL)=193.094 | | E(DIHE)=696.867 E(IMPR)=82.946 E(VDW )=634.428 E(ELEC)=-14176.339 | | E(HARM)=50.933 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=5.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-12212.408 grad(E)=4.691 E(BOND)=298.558 E(ANGL)=193.892 | | E(DIHE)=696.783 E(IMPR)=83.193 E(VDW )=633.200 E(ELEC)=-14178.203 | | E(HARM)=51.582 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=5.822 | | 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= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-12271.684 grad(E)=5.267 E(BOND)=300.875 E(ANGL)=193.270 | | E(DIHE)=694.496 E(IMPR)=88.209 E(VDW )=605.098 E(ELEC)=-14224.533 | | E(HARM)=63.985 E(CDIH)=1.302 E(NCS )=0.000 E(NOE )=5.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12276.794 grad(E)=3.973 E(BOND)=285.014 E(ANGL)=191.531 | | E(DIHE)=694.978 E(IMPR)=86.998 E(VDW )=610.951 E(ELEC)=-14214.407 | | E(HARM)=61.027 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=5.638 | | 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= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-12341.697 grad(E)=2.957 E(BOND)=275.434 E(ANGL)=187.726 | | E(DIHE)=693.945 E(IMPR)=90.103 E(VDW )=592.977 E(ELEC)=-14260.782 | | E(HARM)=71.976 E(CDIH)=1.301 E(NCS )=0.000 E(NOE )=5.622 | | 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= 18 ------ stepsize= 0.0003 ----------------------- | Etotal =-12354.573 grad(E)=4.160 E(BOND)=289.776 E(ANGL)=191.788 | | E(DIHE)=693.334 E(IMPR)=92.794 E(VDW )=581.978 E(ELEC)=-14292.320 | | E(HARM)=80.596 E(CDIH)=1.786 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12423.927 grad(E)=4.337 E(BOND)=305.154 E(ANGL)=191.790 | | E(DIHE)=692.548 E(IMPR)=99.760 E(VDW )=560.592 E(ELEC)=-14386.641 | | E(HARM)=103.246 E(CDIH)=3.488 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12424.736 grad(E)=3.892 E(BOND)=298.373 E(ANGL)=190.348 | | E(DIHE)=692.598 E(IMPR)=98.960 E(VDW )=562.416 E(ELEC)=-14377.537 | | E(HARM)=100.808 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=6.080 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12482.346 grad(E)=3.499 E(BOND)=298.776 E(ANGL)=205.435 | | E(DIHE)=691.619 E(IMPR)=102.418 E(VDW )=548.556 E(ELEC)=-14465.825 | | E(HARM)=126.184 E(CDIH)=3.605 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-12482.475 grad(E)=3.341 E(BOND)=296.843 E(ANGL)=204.264 | | E(DIHE)=691.656 E(IMPR)=102.224 E(VDW )=549.069 E(ELEC)=-14461.868 | | E(HARM)=124.934 E(CDIH)=3.561 E(NCS )=0.000 E(NOE )=6.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12524.915 grad(E)=3.330 E(BOND)=299.026 E(ANGL)=203.940 | | E(DIHE)=690.754 E(IMPR)=104.453 E(VDW )=544.424 E(ELEC)=-14519.697 | | E(HARM)=143.079 E(CDIH)=1.569 E(NCS )=0.000 E(NOE )=7.537 | | 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= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12524.926 grad(E)=3.277 E(BOND)=298.462 E(ANGL)=203.854 | | E(DIHE)=690.768 E(IMPR)=104.411 E(VDW )=544.480 E(ELEC)=-14518.781 | | E(HARM)=142.771 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12575.821 grad(E)=2.693 E(BOND)=313.095 E(ANGL)=191.475 | | E(DIHE)=690.119 E(IMPR)=101.702 E(VDW )=540.769 E(ELEC)=-14578.824 | | E(HARM)=156.016 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=8.059 | | 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= 26 ------ stepsize= 0.0002 ----------------------- | Etotal =-12578.473 grad(E)=3.366 E(BOND)=325.464 E(ANGL)=190.357 | | E(DIHE)=689.948 E(IMPR)=101.114 E(VDW )=540.039 E(ELEC)=-14596.036 | | E(HARM)=160.194 E(CDIH)=2.197 E(NCS )=0.000 E(NOE )=8.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0007 ----------------------- | Etotal =-12628.671 grad(E)=3.788 E(BOND)=338.870 E(ANGL)=195.275 | | E(DIHE)=688.883 E(IMPR)=99.716 E(VDW )=536.587 E(ELEC)=-14684.660 | | E(HARM)=185.714 E(CDIH)=1.729 E(NCS )=0.000 E(NOE )=9.213 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12628.920 grad(E)=3.541 E(BOND)=335.519 E(ANGL)=194.272 | | E(DIHE)=688.945 E(IMPR)=99.755 E(VDW )=536.690 E(ELEC)=-14678.848 | | E(HARM)=183.900 E(CDIH)=1.706 E(NCS )=0.000 E(NOE )=9.141 | | 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= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12673.283 grad(E)=3.254 E(BOND)=315.693 E(ANGL)=197.839 | | E(DIHE)=687.429 E(IMPR)=98.765 E(VDW )=536.685 E(ELEC)=-14735.316 | | E(HARM)=213.777 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=10.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12673.940 grad(E)=2.902 E(BOND)=314.060 E(ANGL)=196.415 | | E(DIHE)=687.579 E(IMPR)=98.789 E(VDW )=536.484 E(ELEC)=-14729.224 | | E(HARM)=210.328 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=9.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12707.823 grad(E)=2.698 E(BOND)=292.564 E(ANGL)=195.899 | | E(DIHE)=687.082 E(IMPR)=97.125 E(VDW )=541.029 E(ELEC)=-14759.117 | | E(HARM)=226.335 E(CDIH)=0.989 E(NCS )=0.000 E(NOE )=10.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12708.165 grad(E)=2.974 E(BOND)=292.817 E(ANGL)=196.319 | | E(DIHE)=687.032 E(IMPR)=96.981 E(VDW )=541.627 E(ELEC)=-14762.443 | | E(HARM)=228.214 E(CDIH)=0.976 E(NCS )=0.000 E(NOE )=10.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-12744.731 grad(E)=2.737 E(BOND)=283.192 E(ANGL)=199.593 | | E(DIHE)=686.474 E(IMPR)=95.183 E(VDW )=549.260 E(ELEC)=-14814.813 | | E(HARM)=244.936 E(CDIH)=0.907 E(NCS )=0.000 E(NOE )=10.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12744.876 grad(E)=2.914 E(BOND)=284.222 E(ANGL)=200.216 | | E(DIHE)=686.440 E(IMPR)=95.091 E(VDW )=549.845 E(ELEC)=-14818.329 | | E(HARM)=246.132 E(CDIH)=0.949 E(NCS )=0.000 E(NOE )=10.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 458873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12781.568 grad(E)=2.772 E(BOND)=289.550 E(ANGL)=198.455 | | E(DIHE)=685.466 E(IMPR)=91.873 E(VDW )=555.949 E(ELEC)=-14878.114 | | E(HARM)=263.649 E(CDIH)=0.942 E(NCS )=0.000 E(NOE )=10.662 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-12781.674 grad(E)=2.923 E(BOND)=291.231 E(ANGL)=198.777 | | E(DIHE)=685.415 E(IMPR)=91.715 E(VDW )=556.361 E(ELEC)=-14881.529 | | E(HARM)=264.718 E(CDIH)=0.964 E(NCS )=0.000 E(NOE )=10.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12810.412 grad(E)=3.073 E(BOND)=310.458 E(ANGL)=202.564 | | E(DIHE)=684.455 E(IMPR)=91.221 E(VDW )=561.594 E(ELEC)=-14962.211 | | E(HARM)=288.478 E(CDIH)=2.262 E(NCS )=0.000 E(NOE )=10.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12811.231 grad(E)=2.659 E(BOND)=304.150 E(ANGL)=201.231 | | E(DIHE)=684.580 E(IMPR)=91.233 E(VDW )=560.719 E(ELEC)=-14950.695 | | E(HARM)=284.914 E(CDIH)=1.899 E(NCS )=0.000 E(NOE )=10.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12838.674 grad(E)=2.279 E(BOND)=311.504 E(ANGL)=206.635 | | E(DIHE)=683.779 E(IMPR)=90.944 E(VDW )=563.268 E(ELEC)=-15012.522 | | E(HARM)=304.590 E(CDIH)=2.461 E(NCS )=0.000 E(NOE )=10.667 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12839.803 grad(E)=2.660 E(BOND)=317.509 E(ANGL)=208.941 | | E(DIHE)=683.597 E(IMPR)=90.958 E(VDW )=564.045 E(ELEC)=-15027.933 | | E(HARM)=309.723 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=10.676 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14373 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13149.526 grad(E)=2.679 E(BOND)=317.509 E(ANGL)=208.941 | | E(DIHE)=683.597 E(IMPR)=90.958 E(VDW )=564.045 E(ELEC)=-15027.933 | | E(HARM)=0.000 E(CDIH)=2.681 E(NCS )=0.000 E(NOE )=10.676 | | 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= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13158.052 grad(E)=1.983 E(BOND)=310.352 E(ANGL)=206.966 | | E(DIHE)=683.492 E(IMPR)=91.018 E(VDW )=563.404 E(ELEC)=-15026.136 | | E(HARM)=0.007 E(CDIH)=2.279 E(NCS )=0.000 E(NOE )=10.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13166.491 grad(E)=2.035 E(BOND)=303.467 E(ANGL)=203.557 | | E(DIHE)=683.245 E(IMPR)=91.177 E(VDW )=561.921 E(ELEC)=-15021.841 | | E(HARM)=0.078 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=10.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13181.196 grad(E)=1.460 E(BOND)=296.352 E(ANGL)=200.641 | | E(DIHE)=683.069 E(IMPR)=91.309 E(VDW )=560.841 E(ELEC)=-15024.522 | | E(HARM)=0.199 E(CDIH)=0.967 E(NCS )=0.000 E(NOE )=9.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-13186.138 grad(E)=2.089 E(BOND)=296.353 E(ANGL)=199.311 | | E(DIHE)=682.903 E(IMPR)=91.500 E(VDW )=559.928 E(ELEC)=-15027.213 | | E(HARM)=0.432 E(CDIH)=1.043 E(NCS )=0.000 E(NOE )=9.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13206.189 grad(E)=2.233 E(BOND)=297.482 E(ANGL)=197.895 | | E(DIHE)=682.355 E(IMPR)=92.462 E(VDW )=558.363 E(ELEC)=-15046.116 | | E(HARM)=1.278 E(CDIH)=1.131 E(NCS )=0.000 E(NOE )=8.961 | | 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= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-13206.201 grad(E)=2.290 E(BOND)=297.864 E(ANGL)=197.961 | | E(DIHE)=682.342 E(IMPR)=92.490 E(VDW )=558.335 E(ELEC)=-15046.590 | | E(HARM)=1.308 E(CDIH)=1.142 E(NCS )=0.000 E(NOE )=8.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0005 ----------------------- | Etotal =-13229.314 grad(E)=2.122 E(BOND)=298.246 E(ANGL)=195.275 | | E(DIHE)=681.527 E(IMPR)=93.404 E(VDW )=555.835 E(ELEC)=-15066.902 | | E(HARM)=2.921 E(CDIH)=1.818 E(NCS )=0.000 E(NOE )=8.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =-13229.871 grad(E)=2.472 E(BOND)=300.847 E(ANGL)=195.592 | | E(DIHE)=681.385 E(IMPR)=93.611 E(VDW )=555.482 E(ELEC)=-15070.593 | | E(HARM)=3.308 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=8.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13256.524 grad(E)=2.258 E(BOND)=309.072 E(ANGL)=198.144 | | E(DIHE)=680.371 E(IMPR)=94.892 E(VDW )=556.152 E(ELEC)=-15111.688 | | E(HARM)=6.418 E(CDIH)=1.773 E(NCS )=0.000 E(NOE )=8.342 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13256.960 grad(E)=2.559 E(BOND)=312.832 E(ANGL)=199.108 | | E(DIHE)=680.228 E(IMPR)=95.118 E(VDW )=556.342 E(ELEC)=-15117.683 | | E(HARM)=6.983 E(CDIH)=1.778 E(NCS )=0.000 E(NOE )=8.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13288.419 grad(E)=2.646 E(BOND)=321.356 E(ANGL)=201.449 | | E(DIHE)=679.379 E(IMPR)=96.748 E(VDW )=562.441 E(ELEC)=-15171.370 | | E(HARM)=12.167 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-13289.231 grad(E)=3.104 E(BOND)=326.780 E(ANGL)=202.768 | | E(DIHE)=679.225 E(IMPR)=97.111 E(VDW )=563.722 E(ELEC)=-15181.542 | | E(HARM)=13.357 E(CDIH)=1.141 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13326.411 grad(E)=2.282 E(BOND)=319.406 E(ANGL)=201.566 | | E(DIHE)=678.036 E(IMPR)=98.268 E(VDW )=573.164 E(ELEC)=-15228.164 | | E(HARM)=22.168 E(CDIH)=0.935 E(NCS )=0.000 E(NOE )=8.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13327.340 grad(E)=2.639 E(BOND)=322.271 E(ANGL)=202.509 | | E(DIHE)=677.823 E(IMPR)=98.544 E(VDW )=575.076 E(ELEC)=-15236.860 | | E(HARM)=24.111 E(CDIH)=0.957 E(NCS )=0.000 E(NOE )=8.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13354.708 grad(E)=2.467 E(BOND)=320.373 E(ANGL)=205.273 | | E(DIHE)=676.911 E(IMPR)=99.473 E(VDW )=583.504 E(ELEC)=-15283.370 | | E(HARM)=33.810 E(CDIH)=1.229 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13354.714 grad(E)=2.430 E(BOND)=320.088 E(ANGL)=205.165 | | E(DIHE)=676.924 E(IMPR)=99.456 E(VDW )=583.369 E(ELEC)=-15282.667 | | E(HARM)=33.648 E(CDIH)=1.211 E(NCS )=0.000 E(NOE )=8.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13377.001 grad(E)=2.513 E(BOND)=323.129 E(ANGL)=209.072 | | E(DIHE)=676.440 E(IMPR)=99.237 E(VDW )=589.273 E(ELEC)=-15327.044 | | E(HARM)=42.632 E(CDIH)=2.437 E(NCS )=0.000 E(NOE )=7.822 | | 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= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13377.024 grad(E)=2.435 E(BOND)=322.486 E(ANGL)=208.841 | | E(DIHE)=676.455 E(IMPR)=99.239 E(VDW )=589.079 E(ELEC)=-15325.663 | | E(HARM)=42.331 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=7.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13407.874 grad(E)=2.034 E(BOND)=310.952 E(ANGL)=205.518 | | E(DIHE)=675.999 E(IMPR)=98.244 E(VDW )=594.972 E(ELEC)=-15355.630 | | E(HARM)=51.798 E(CDIH)=2.693 E(NCS )=0.000 E(NOE )=7.580 | | 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= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-13413.286 grad(E)=2.918 E(BOND)=313.063 E(ANGL)=206.565 | | E(DIHE)=675.745 E(IMPR)=97.795 E(VDW )=598.996 E(ELEC)=-15374.637 | | E(HARM)=58.492 E(CDIH)=3.193 E(NCS )=0.000 E(NOE )=7.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13446.209 grad(E)=3.017 E(BOND)=307.791 E(ANGL)=213.657 | | E(DIHE)=675.036 E(IMPR)=96.450 E(VDW )=612.999 E(ELEC)=-15439.956 | | E(HARM)=77.642 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=7.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-13446.501 grad(E)=2.751 E(BOND)=306.095 E(ANGL)=212.397 | | E(DIHE)=675.090 E(IMPR)=96.521 E(VDW )=611.731 E(ELEC)=-15434.317 | | E(HARM)=75.848 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=7.399 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 459368 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13473.759 grad(E)=2.612 E(BOND)=309.143 E(ANGL)=214.250 | | E(DIHE)=674.590 E(IMPR)=95.559 E(VDW )=625.737 E(ELEC)=-15495.115 | | E(HARM)=92.804 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13473.882 grad(E)=2.448 E(BOND)=307.574 E(ANGL)=213.843 | | E(DIHE)=674.619 E(IMPR)=95.600 E(VDW )=624.820 E(ELEC)=-15491.264 | | E(HARM)=91.661 E(CDIH)=1.752 E(NCS )=0.000 E(NOE )=7.514 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13499.859 grad(E)=2.170 E(BOND)=311.302 E(ANGL)=205.079 | | E(DIHE)=674.041 E(IMPR)=94.904 E(VDW )=634.224 E(ELEC)=-15532.484 | | E(HARM)=104.353 E(CDIH)=1.030 E(NCS )=0.000 E(NOE )=7.693 | | 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= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13501.063 grad(E)=2.646 E(BOND)=316.388 E(ANGL)=203.849 | | E(DIHE)=673.893 E(IMPR)=94.779 E(VDW )=636.849 E(ELEC)=-15543.553 | | E(HARM)=107.977 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=7.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13530.585 grad(E)=2.403 E(BOND)=334.832 E(ANGL)=200.595 | | E(DIHE)=672.796 E(IMPR)=94.068 E(VDW )=645.551 E(ELEC)=-15612.414 | | E(HARM)=124.881 E(CDIH)=1.031 E(NCS )=0.000 E(NOE )=8.075 | | 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= 29 ------ stepsize= 0.0001 ----------------------- | Etotal =-13530.797 grad(E)=2.603 E(BOND)=338.314 E(ANGL)=200.811 | | E(DIHE)=672.697 E(IMPR)=94.036 E(VDW )=646.408 E(ELEC)=-15618.787 | | E(HARM)=126.546 E(CDIH)=1.060 E(NCS )=0.000 E(NOE )=8.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13556.285 grad(E)=2.519 E(BOND)=350.889 E(ANGL)=199.889 | | E(DIHE)=671.543 E(IMPR)=93.454 E(VDW )=653.639 E(ELEC)=-15680.198 | | E(HARM)=144.829 E(CDIH)=1.076 E(NCS )=0.000 E(NOE )=8.594 | | 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= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13556.610 grad(E)=2.260 E(BOND)=347.477 E(ANGL)=199.457 | | E(DIHE)=671.656 E(IMPR)=93.473 E(VDW )=652.848 E(ELEC)=-15673.972 | | E(HARM)=142.875 E(CDIH)=1.041 E(NCS )=0.000 E(NOE )=8.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13574.886 grad(E)=2.328 E(BOND)=336.962 E(ANGL)=196.677 | | E(DIHE)=670.925 E(IMPR)=92.905 E(VDW )=657.072 E(ELEC)=-15694.725 | | E(HARM)=154.705 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=9.031 | | 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= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13574.913 grad(E)=2.244 E(BOND)=336.818 E(ANGL)=196.668 | | E(DIHE)=670.951 E(IMPR)=92.917 E(VDW )=656.901 E(ELEC)=-15693.948 | | E(HARM)=154.243 E(CDIH)=1.525 E(NCS )=0.000 E(NOE )=9.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13595.444 grad(E)=1.936 E(BOND)=319.429 E(ANGL)=200.215 | | E(DIHE)=670.135 E(IMPR)=92.764 E(VDW )=660.739 E(ELEC)=-15715.454 | | E(HARM)=165.261 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=9.492 | | 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= 0.0001 ----------------------- | Etotal =-13595.788 grad(E)=2.186 E(BOND)=318.788 E(ANGL)=201.233 | | E(DIHE)=670.018 E(IMPR)=92.783 E(VDW )=661.370 E(ELEC)=-15718.631 | | E(HARM)=166.972 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=9.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13614.553 grad(E)=2.304 E(BOND)=305.148 E(ANGL)=207.445 | | E(DIHE)=669.169 E(IMPR)=93.063 E(VDW )=665.761 E(ELEC)=-15746.270 | | E(HARM)=178.773 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=9.927 | | 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= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-13614.602 grad(E)=2.194 E(BOND)=305.093 E(ANGL)=206.988 | | E(DIHE)=669.209 E(IMPR)=93.036 E(VDW )=665.524 E(ELEC)=-15744.932 | | E(HARM)=178.173 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=9.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-13633.893 grad(E)=2.099 E(BOND)=301.784 E(ANGL)=208.637 | | E(DIHE)=668.420 E(IMPR)=94.278 E(VDW )=668.113 E(ELEC)=-15776.203 | | E(HARM)=188.943 E(CDIH)=2.062 E(NCS )=0.000 E(NOE )=10.075 | | 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= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-13633.905 grad(E)=2.148 E(BOND)=302.036 E(ANGL)=208.770 | | E(DIHE)=668.400 E(IMPR)=94.316 E(VDW )=668.191 E(ELEC)=-15776.994 | | E(HARM)=189.230 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=10.081 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13649.626 grad(E)=2.067 E(BOND)=319.990 E(ANGL)=215.241 | | E(DIHE)=667.331 E(IMPR)=96.250 E(VDW )=669.650 E(ELEC)=-15829.107 | | E(HARM)=199.245 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=10.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4791 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87632 11.82679 -17.72461 velocity [A/ps] : 0.00769 -0.01047 -0.01220 ang. mom. [amu A/ps] : -67619.66324 6093.05509 10239.99160 kin. ener. [Kcal/mol] : 0.09098 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87632 11.82679 -17.72461 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)=-12460.984 E(kin)=1387.887 temperature=97.185 | | Etotal =-13848.871 grad(E)=2.168 E(BOND)=319.990 E(ANGL)=215.241 | | E(DIHE)=667.331 E(IMPR)=96.250 E(VDW )=669.650 E(ELEC)=-15829.107 | | E(HARM)=0.000 E(CDIH)=1.614 E(NCS )=0.000 E(NOE )=10.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11100.655 E(kin)=1260.844 temperature=88.289 | | Etotal =-12361.499 grad(E)=16.432 E(BOND)=780.663 E(ANGL)=528.258 | | E(DIHE)=664.899 E(IMPR)=114.261 E(VDW )=659.452 E(ELEC)=-15586.665 | | E(HARM)=463.658 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=10.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11607.655 E(kin)=1209.339 temperature=84.682 | | Etotal =-12816.994 grad(E)=13.497 E(BOND)=597.717 E(ANGL)=430.070 | | E(DIHE)=665.453 E(IMPR)=107.255 E(VDW )=709.941 E(ELEC)=-15701.557 | | E(HARM)=359.398 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=11.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=431.182 E(kin)=148.454 temperature=10.395 | | Etotal =349.671 grad(E)=2.379 E(BOND)=79.679 E(ANGL)=69.971 | | E(DIHE)=1.840 E(IMPR)=4.974 E(VDW )=30.662 E(ELEC)=98.725 | | E(HARM)=162.483 E(CDIH)=1.001 E(NCS )=0.000 E(NOE )=1.935 | | 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 460564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11271.412 E(kin)=1446.099 temperature=101.261 | | Etotal =-12717.512 grad(E)=15.649 E(BOND)=618.839 E(ANGL)=515.020 | | E(DIHE)=661.575 E(IMPR)=120.390 E(VDW )=755.515 E(ELEC)=-15855.466 | | E(HARM)=449.681 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=12.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11156.154 E(kin)=1462.898 temperature=102.437 | | Etotal =-12619.052 grad(E)=14.795 E(BOND)=639.745 E(ANGL)=485.703 | | E(DIHE)=664.201 E(IMPR)=120.521 E(VDW )=680.754 E(ELEC)=-15698.161 | | E(HARM)=472.655 E(CDIH)=3.727 E(NCS )=0.000 E(NOE )=11.804 | | 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)=59.599 E(kin)=99.230 temperature=6.948 | | Etotal =116.950 grad(E)=1.508 E(BOND)=73.157 E(ANGL)=51.410 | | E(DIHE)=2.452 E(IMPR)=3.997 E(VDW )=36.044 E(ELEC)=95.063 | | E(HARM)=17.787 E(CDIH)=1.100 E(NCS )=0.000 E(NOE )=1.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11381.905 E(kin)=1336.118 temperature=93.560 | | Etotal =-12718.023 grad(E)=14.146 E(BOND)=618.731 E(ANGL)=457.886 | | E(DIHE)=664.827 E(IMPR)=113.888 E(VDW )=695.347 E(ELEC)=-15699.859 | | E(HARM)=416.027 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=11.724 | | 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 100 steps ----------------------- | E(kin)+E(total)=381.704 E(kin)=178.929 temperature=12.529 | | Etotal =278.870 grad(E)=2.095 E(BOND)=79.322 E(ANGL)=67.403 | | E(DIHE)=2.257 E(IMPR)=8.022 E(VDW )=36.505 E(ELEC)=96.926 | | E(HARM)=128.707 E(CDIH)=1.099 E(NCS )=0.000 E(NOE )=1.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460186 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11314.203 E(kin)=1492.615 temperature=104.518 | | Etotal =-12806.818 grad(E)=13.583 E(BOND)=599.640 E(ANGL)=450.438 | | E(DIHE)=661.582 E(IMPR)=123.698 E(VDW )=694.412 E(ELEC)=-15792.181 | | E(HARM)=437.715 E(CDIH)=4.061 E(NCS )=0.000 E(NOE )=13.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11305.052 E(kin)=1436.436 temperature=100.584 | | Etotal =-12741.489 grad(E)=14.340 E(BOND)=621.294 E(ANGL)=466.895 | | E(DIHE)=662.829 E(IMPR)=120.236 E(VDW )=708.170 E(ELEC)=-15772.847 | | E(HARM)=436.435 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=12.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.317 E(kin)=79.959 temperature=5.599 | | Etotal =77.019 grad(E)=1.216 E(BOND)=58.019 E(ANGL)=35.527 | | E(DIHE)=1.607 E(IMPR)=2.243 E(VDW )=27.355 E(ELEC)=35.142 | | E(HARM)=5.033 E(CDIH)=0.749 E(NCS )=0.000 E(NOE )=0.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11356.287 E(kin)=1369.558 temperature=95.901 | | Etotal =-12725.845 grad(E)=14.211 E(BOND)=619.585 E(ANGL)=460.889 | | E(DIHE)=664.161 E(IMPR)=116.004 E(VDW )=699.622 E(ELEC)=-15724.188 | | E(HARM)=422.829 E(CDIH)=3.425 E(NCS )=0.000 E(NOE )=11.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=313.918 E(kin)=160.347 temperature=11.228 | | Etotal =232.262 grad(E)=1.851 E(BOND)=72.926 E(ANGL)=58.886 | | E(DIHE)=2.268 E(IMPR)=7.317 E(VDW )=34.270 E(ELEC)=88.649 | | E(HARM)=105.568 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=1.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11377.703 E(kin)=1381.265 temperature=96.721 | | Etotal =-12758.967 grad(E)=14.573 E(BOND)=631.608 E(ANGL)=464.957 | | E(DIHE)=669.846 E(IMPR)=105.980 E(VDW )=694.928 E(ELEC)=-15779.226 | | E(HARM)=436.476 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11347.819 E(kin)=1437.468 temperature=100.656 | | Etotal =-12785.287 grad(E)=14.264 E(BOND)=608.906 E(ANGL)=466.179 | | E(DIHE)=666.218 E(IMPR)=116.213 E(VDW )=685.980 E(ELEC)=-15784.154 | | E(HARM)=440.236 E(CDIH)=3.416 E(NCS )=0.000 E(NOE )=11.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.791 E(kin)=56.221 temperature=3.937 | | Etotal =53.903 grad(E)=0.709 E(BOND)=52.714 E(ANGL)=24.478 | | E(DIHE)=3.604 E(IMPR)=4.969 E(VDW )=5.089 E(ELEC)=21.819 | | E(HARM)=1.773 E(CDIH)=0.668 E(NCS )=0.000 E(NOE )=1.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11354.170 E(kin)=1386.535 temperature=97.090 | | Etotal =-12740.705 grad(E)=14.224 E(BOND)=616.915 E(ANGL)=462.212 | | E(DIHE)=664.675 E(IMPR)=116.056 E(VDW )=696.211 E(ELEC)=-15739.180 | | E(HARM)=427.181 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=11.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=271.986 E(kin)=144.701 temperature=10.132 | | Etotal =204.568 grad(E)=1.642 E(BOND)=68.591 E(ANGL)=52.495 | | E(DIHE)=2.810 E(IMPR)=6.807 E(VDW )=30.367 E(ELEC)=81.775 | | E(HARM)=91.739 E(CDIH)=0.926 E(NCS )=0.000 E(NOE )=1.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87467 11.82568 -17.72788 velocity [A/ps] : -0.03294 0.02114 0.02440 ang. mom. [amu A/ps] : -84480.91129-104590.64936 -65771.16011 kin. ener. [Kcal/mol] : 0.60909 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87467 11.82568 -17.72788 velocity [A/ps] : 0.03416 0.00688 0.01731 ang. mom. [amu A/ps] :-196862.59044-127183.57752 -12289.88445 kin. ener. [Kcal/mol] : 0.43332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87467 11.82568 -17.72788 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)=-10334.538 E(kin)=2860.906 temperature=200.330 | | Etotal =-13195.444 grad(E)=14.271 E(BOND)=631.608 E(ANGL)=464.957 | | E(DIHE)=669.846 E(IMPR)=105.980 E(VDW )=694.928 E(ELEC)=-15779.226 | | E(HARM)=0.000 E(CDIH)=4.117 E(NCS )=0.000 E(NOE )=12.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460756 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8428.285 E(kin)=2690.012 temperature=188.364 | | Etotal =-11118.297 grad(E)=23.887 E(BOND)=1259.759 E(ANGL)=837.081 | | E(DIHE)=665.842 E(IMPR)=140.781 E(VDW )=633.970 E(ELEC)=-15540.744 | | E(HARM)=866.487 E(CDIH)=3.440 E(NCS )=0.000 E(NOE )=15.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9159.551 E(kin)=2545.891 temperature=178.272 | | Etotal =-11705.442 grad(E)=21.567 E(BOND)=1039.300 E(ANGL)=741.377 | | E(DIHE)=666.517 E(IMPR)=122.654 E(VDW )=716.341 E(ELEC)=-15684.997 | | E(HARM)=674.517 E(CDIH)=4.774 E(NCS )=0.000 E(NOE )=14.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=616.720 E(kin)=188.475 temperature=13.198 | | Etotal =507.790 grad(E)=1.983 E(BOND)=108.353 E(ANGL)=94.685 | | E(DIHE)=1.811 E(IMPR)=10.651 E(VDW )=50.916 E(ELEC)=100.211 | | E(HARM)=294.095 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=1.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461132 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8530.444 E(kin)=2873.653 temperature=201.223 | | Etotal =-11404.097 grad(E)=23.955 E(BOND)=1116.786 E(ANGL)=856.653 | | E(DIHE)=663.607 E(IMPR)=131.700 E(VDW )=786.291 E(ELEC)=-15723.304 | | E(HARM)=740.299 E(CDIH)=4.776 E(NCS )=0.000 E(NOE )=19.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8445.545 E(kin)=2879.547 temperature=201.636 | | Etotal =-11325.092 grad(E)=23.082 E(BOND)=1133.902 E(ANGL)=812.187 | | E(DIHE)=667.874 E(IMPR)=132.888 E(VDW )=713.821 E(ELEC)=-15610.762 | | E(HARM)=802.585 E(CDIH)=6.178 E(NCS )=0.000 E(NOE )=16.235 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.367 E(kin)=103.424 temperature=7.242 | | Etotal =110.481 grad(E)=1.162 E(BOND)=69.450 E(ANGL)=58.741 | | E(DIHE)=1.528 E(IMPR)=4.620 E(VDW )=57.687 E(ELEC)=75.187 | | E(HARM)=28.570 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=1.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8802.548 E(kin)=2712.719 temperature=189.954 | | Etotal =-11515.267 grad(E)=22.324 E(BOND)=1086.601 E(ANGL)=776.782 | | E(DIHE)=667.196 E(IMPR)=127.771 E(VDW )=715.081 E(ELEC)=-15647.879 | | E(HARM)=738.551 E(CDIH)=5.476 E(NCS )=0.000 E(NOE )=15.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=564.074 E(kin)=225.701 temperature=15.804 | | Etotal =413.757 grad(E)=1.793 E(BOND)=102.564 E(ANGL)=86.379 | | E(DIHE)=1.808 E(IMPR)=9.673 E(VDW )=54.421 E(ELEC)=96.049 | | E(HARM)=218.528 E(CDIH)=1.624 E(NCS )=0.000 E(NOE )=1.808 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8515.719 E(kin)=2880.988 temperature=201.736 | | Etotal =-11396.707 grad(E)=22.603 E(BOND)=1103.138 E(ANGL)=805.397 | | E(DIHE)=672.842 E(IMPR)=133.750 E(VDW )=669.062 E(ELEC)=-15571.913 | | E(HARM)=771.642 E(CDIH)=4.481 E(NCS )=0.000 E(NOE )=14.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8536.812 E(kin)=2852.858 temperature=199.767 | | Etotal =-11389.670 grad(E)=22.851 E(BOND)=1113.345 E(ANGL)=807.052 | | E(DIHE)=668.494 E(IMPR)=128.501 E(VDW )=709.426 E(ELEC)=-15595.055 | | E(HARM)=757.414 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=16.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.342 E(kin)=81.194 temperature=5.685 | | Etotal =80.400 grad(E)=0.876 E(BOND)=67.708 E(ANGL)=45.479 | | E(DIHE)=5.019 E(IMPR)=4.210 E(VDW )=32.378 E(ELEC)=46.055 | | E(HARM)=17.778 E(CDIH)=0.838 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8713.970 E(kin)=2759.432 temperature=193.225 | | Etotal =-11473.401 grad(E)=22.500 E(BOND)=1095.515 E(ANGL)=786.872 | | E(DIHE)=667.629 E(IMPR)=128.014 E(VDW )=713.196 E(ELEC)=-15630.271 | | E(HARM)=744.839 E(CDIH)=5.316 E(NCS )=0.000 E(NOE )=15.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=477.402 E(kin)=201.302 temperature=14.096 | | Etotal =346.107 grad(E)=1.569 E(BOND)=93.273 E(ANGL)=76.599 | | E(DIHE)=3.309 E(IMPR)=8.271 E(VDW )=48.280 E(ELEC)=86.472 | | E(HARM)=178.943 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=2.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8567.175 E(kin)=2903.671 temperature=203.325 | | Etotal =-11470.846 grad(E)=22.295 E(BOND)=1079.345 E(ANGL)=776.588 | | E(DIHE)=671.635 E(IMPR)=130.451 E(VDW )=741.802 E(ELEC)=-15622.264 | | E(HARM)=730.903 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=17.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8524.749 E(kin)=2866.097 temperature=200.694 | | Etotal =-11390.846 grad(E)=22.848 E(BOND)=1116.322 E(ANGL)=815.565 | | E(DIHE)=673.534 E(IMPR)=130.798 E(VDW )=722.190 E(ELEC)=-15627.000 | | E(HARM)=756.610 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=15.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.582 E(kin)=63.803 temperature=4.468 | | Etotal =65.129 grad(E)=0.651 E(BOND)=54.280 E(ANGL)=32.239 | | E(DIHE)=2.197 E(IMPR)=3.861 E(VDW )=22.973 E(ELEC)=40.681 | | E(HARM)=15.090 E(CDIH)=2.002 E(NCS )=0.000 E(NOE )=1.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8666.664 E(kin)=2786.098 temperature=195.092 | | Etotal =-11452.762 grad(E)=22.587 E(BOND)=1100.717 E(ANGL)=794.045 | | E(DIHE)=669.105 E(IMPR)=128.710 E(VDW )=715.445 E(ELEC)=-15629.453 | | E(HARM)=747.781 E(CDIH)=5.353 E(NCS )=0.000 E(NOE )=15.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=421.546 E(kin)=183.147 temperature=12.825 | | Etotal =303.613 grad(E)=1.405 E(BOND)=85.690 E(ANGL)=69.388 | | E(DIHE)=3.995 E(IMPR)=7.516 E(VDW )=43.536 E(ELEC)=77.613 | | E(HARM)=155.237 E(CDIH)=1.594 E(NCS )=0.000 E(NOE )=2.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87382 11.82346 -17.72440 velocity [A/ps] : -0.00705 0.03177 0.03757 ang. mom. [amu A/ps] : 119375.06579 149489.70348 61177.34741 kin. ener. [Kcal/mol] : 0.70716 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87382 11.82346 -17.72440 velocity [A/ps] : -0.00919 0.00635 -0.02618 ang. mom. [amu A/ps] : -48365.69816 -30805.11714 41678.32139 kin. ener. [Kcal/mol] : 0.23198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87382 11.82346 -17.72440 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)=-7859.227 E(kin)=4342.522 temperature=304.078 | | Etotal =-12201.749 grad(E)=21.884 E(BOND)=1079.345 E(ANGL)=776.588 | | E(DIHE)=671.635 E(IMPR)=130.451 E(VDW )=741.802 E(ELEC)=-15622.264 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=17.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5530.888 E(kin)=4145.590 temperature=290.288 | | Etotal =-9676.479 grad(E)=30.155 E(BOND)=1763.514 E(ANGL)=1159.342 | | E(DIHE)=662.276 E(IMPR)=153.687 E(VDW )=663.845 E(ELEC)=-15301.140 | | E(HARM)=1198.031 E(CDIH)=5.874 E(NCS )=0.000 E(NOE )=18.092 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6489.120 E(kin)=3903.312 temperature=273.323 | | Etotal =-10392.432 grad(E)=27.776 E(BOND)=1514.445 E(ANGL)=1069.803 | | E(DIHE)=670.683 E(IMPR)=136.887 E(VDW )=754.146 E(ELEC)=-15515.430 | | E(HARM)=950.815 E(CDIH)=6.146 E(NCS )=0.000 E(NOE )=20.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=772.818 E(kin)=203.689 temperature=14.263 | | Etotal =668.244 grad(E)=1.726 E(BOND)=133.408 E(ANGL)=92.309 | | E(DIHE)=3.408 E(IMPR)=10.051 E(VDW )=62.852 E(ELEC)=152.003 | | E(HARM)=412.803 E(CDIH)=1.478 E(NCS )=0.000 E(NOE )=1.094 | | 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 461107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461061 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5619.032 E(kin)=4262.457 temperature=298.472 | | Etotal =-9881.489 grad(E)=30.350 E(BOND)=1658.748 E(ANGL)=1209.267 | | E(DIHE)=659.280 E(IMPR)=146.710 E(VDW )=837.275 E(ELEC)=-15484.701 | | E(HARM)=1063.550 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=21.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5571.225 E(kin)=4302.316 temperature=301.263 | | Etotal =-9873.541 grad(E)=29.439 E(BOND)=1652.182 E(ANGL)=1166.990 | | E(DIHE)=662.337 E(IMPR)=150.014 E(VDW )=717.688 E(ELEC)=-15334.985 | | E(HARM)=1085.047 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=20.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.278 E(kin)=81.016 temperature=5.673 | | Etotal =84.696 grad(E)=0.746 E(BOND)=77.609 E(ANGL)=57.647 | | E(DIHE)=2.776 E(IMPR)=4.569 E(VDW )=54.265 E(ELEC)=88.830 | | E(HARM)=27.135 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=1.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6030.173 E(kin)=4102.814 temperature=287.293 | | Etotal =-10132.987 grad(E)=28.607 E(BOND)=1583.313 E(ANGL)=1118.397 | | E(DIHE)=666.510 E(IMPR)=143.451 E(VDW )=735.917 E(ELEC)=-15425.207 | | E(HARM)=1017.931 E(CDIH)=6.487 E(NCS )=0.000 E(NOE )=20.215 | | 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 100 steps ----------------------- | E(kin)+E(total)=714.010 E(kin)=252.641 temperature=17.691 | | Etotal =542.378 grad(E)=1.568 E(BOND)=129.047 E(ANGL)=91.013 | | E(DIHE)=5.204 E(IMPR)=10.200 E(VDW )=61.480 E(ELEC)=153.746 | | E(HARM)=300.127 E(CDIH)=1.426 E(NCS )=0.000 E(NOE )=1.476 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 460921 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5667.892 E(kin)=4251.227 temperature=297.685 | | Etotal =-9919.119 grad(E)=28.931 E(BOND)=1590.383 E(ANGL)=1140.825 | | E(DIHE)=666.576 E(IMPR)=149.712 E(VDW )=743.235 E(ELEC)=-15340.967 | | E(HARM)=1109.682 E(CDIH)=7.308 E(NCS )=0.000 E(NOE )=14.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5683.016 E(kin)=4290.586 temperature=300.441 | | Etotal =-9973.602 grad(E)=29.163 E(BOND)=1627.648 E(ANGL)=1149.541 | | E(DIHE)=665.806 E(IMPR)=147.447 E(VDW )=764.753 E(ELEC)=-15407.695 | | E(HARM)=1053.773 E(CDIH)=7.226 E(NCS )=0.000 E(NOE )=17.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.389 E(kin)=80.492 temperature=5.636 | | Etotal =78.291 grad(E)=0.784 E(BOND)=64.078 E(ANGL)=48.781 | | E(DIHE)=2.408 E(IMPR)=4.092 E(VDW )=44.715 E(ELEC)=56.720 | | E(HARM)=26.751 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=2.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5914.454 E(kin)=4165.405 temperature=291.676 | | Etotal =-10079.858 grad(E)=28.793 E(BOND)=1598.092 E(ANGL)=1128.778 | | E(DIHE)=666.275 E(IMPR)=144.783 E(VDW )=745.529 E(ELEC)=-15419.370 | | E(HARM)=1029.878 E(CDIH)=6.733 E(NCS )=0.000 E(NOE )=19.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=605.646 E(kin)=229.230 temperature=16.051 | | Etotal =451.447 grad(E)=1.383 E(BOND)=113.612 E(ANGL)=80.815 | | E(DIHE)=4.483 E(IMPR)=8.859 E(VDW )=58.062 E(ELEC)=129.997 | | E(HARM)=246.119 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=2.047 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 460839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5756.178 E(kin)=4425.358 temperature=309.878 | | Etotal =-10181.536 grad(E)=28.284 E(BOND)=1581.789 E(ANGL)=1072.851 | | E(DIHE)=680.032 E(IMPR)=135.662 E(VDW )=746.812 E(ELEC)=-15397.086 | | E(HARM)=974.851 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=13.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5673.644 E(kin)=4303.629 temperature=301.355 | | Etotal =-9977.273 grad(E)=29.183 E(BOND)=1624.452 E(ANGL)=1168.934 | | E(DIHE)=669.037 E(IMPR)=147.881 E(VDW )=751.937 E(ELEC)=-15418.069 | | E(HARM)=1050.854 E(CDIH)=8.942 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.071 E(kin)=61.221 temperature=4.287 | | Etotal =79.680 grad(E)=0.565 E(BOND)=56.669 E(ANGL)=44.472 | | E(DIHE)=4.256 E(IMPR)=6.111 E(VDW )=5.012 E(ELEC)=47.867 | | E(HARM)=43.886 E(CDIH)=2.934 E(NCS )=0.000 E(NOE )=3.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5854.251 E(kin)=4199.961 temperature=294.095 | | Etotal =-10054.212 grad(E)=28.890 E(BOND)=1604.682 E(ANGL)=1138.817 | | E(DIHE)=666.966 E(IMPR)=145.557 E(VDW )=747.131 E(ELEC)=-15419.045 | | E(HARM)=1035.122 E(CDIH)=7.285 E(NCS )=0.000 E(NOE )=19.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=535.091 E(kin)=209.593 temperature=14.676 | | Etotal =395.491 grad(E)=1.242 E(BOND)=103.023 E(ANGL)=75.465 | | E(DIHE)=4.586 E(IMPR)=8.367 E(VDW )=50.422 E(ELEC)=115.098 | | E(HARM)=214.464 E(CDIH)=2.350 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87456 11.82395 -17.73103 velocity [A/ps] : -0.00668 -0.03062 -0.04295 ang. mom. [amu A/ps] : 66271.77025 50199.60062-269011.44800 kin. ener. [Kcal/mol] : 0.80920 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87456 11.82395 -17.73103 velocity [A/ps] : 0.04553 -0.01017 0.04437 ang. mom. [amu A/ps] : 145951.03542-265607.32540 -12595.36301 kin. ener. [Kcal/mol] : 1.18665 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87456 11.82395 -17.73103 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)=-5442.658 E(kin)=5713.729 temperature=400.095 | | Etotal =-11156.387 grad(E)=27.817 E(BOND)=1581.789 E(ANGL)=1072.851 | | E(DIHE)=680.032 E(IMPR)=135.662 E(VDW )=746.812 E(ELEC)=-15397.086 | | E(HARM)=0.000 E(CDIH)=9.906 E(NCS )=0.000 E(NOE )=13.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2662.298 E(kin)=5505.750 temperature=385.531 | | Etotal =-8168.048 grad(E)=34.609 E(BOND)=2224.191 E(ANGL)=1492.323 | | E(DIHE)=673.096 E(IMPR)=152.277 E(VDW )=620.447 E(ELEC)=-14932.322 | | E(HARM)=1577.948 E(CDIH)=8.137 E(NCS )=0.000 E(NOE )=15.855 | | 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)=-3851.349 E(kin)=5254.035 temperature=367.905 | | Etotal =-9105.384 grad(E)=32.428 E(BOND)=1979.418 E(ANGL)=1370.885 | | E(DIHE)=677.404 E(IMPR)=148.007 E(VDW )=753.142 E(ELEC)=-15248.205 | | E(HARM)=1184.376 E(CDIH)=9.263 E(NCS )=0.000 E(NOE )=20.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=926.380 E(kin)=212.289 temperature=14.865 | | Etotal =822.010 grad(E)=1.572 E(BOND)=147.865 E(ANGL)=111.137 | | E(DIHE)=3.169 E(IMPR)=7.566 E(VDW )=87.860 E(ELEC)=166.881 | | E(HARM)=521.888 E(CDIH)=2.864 E(NCS )=0.000 E(NOE )=2.944 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2674.969 E(kin)=5709.834 temperature=399.822 | | Etotal =-8384.803 grad(E)=34.799 E(BOND)=2153.185 E(ANGL)=1519.374 | | E(DIHE)=667.943 E(IMPR)=158.822 E(VDW )=749.269 E(ELEC)=-15073.127 | | E(HARM)=1413.687 E(CDIH)=8.140 E(NCS )=0.000 E(NOE )=17.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2654.523 E(kin)=5720.410 temperature=400.562 | | Etotal =-8374.933 grad(E)=34.269 E(BOND)=2158.863 E(ANGL)=1470.925 | | E(DIHE)=671.093 E(IMPR)=152.509 E(VDW )=676.167 E(ELEC)=-14941.328 | | E(HARM)=1407.788 E(CDIH)=8.102 E(NCS )=0.000 E(NOE )=20.947 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.210 E(kin)=85.566 temperature=5.992 | | Etotal =90.211 grad(E)=0.625 E(BOND)=70.836 E(ANGL)=49.935 | | E(DIHE)=1.723 E(IMPR)=4.956 E(VDW )=33.160 E(ELEC)=61.608 | | E(HARM)=64.887 E(CDIH)=1.937 E(NCS )=0.000 E(NOE )=4.320 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3252.936 E(kin)=5487.222 temperature=384.234 | | Etotal =-8740.159 grad(E)=33.348 E(BOND)=2069.140 E(ANGL)=1420.905 | | E(DIHE)=674.248 E(IMPR)=150.258 E(VDW )=714.655 E(ELEC)=-15094.766 | | E(HARM)=1296.082 E(CDIH)=8.683 E(NCS )=0.000 E(NOE )=20.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=887.647 E(kin)=283.849 temperature=19.876 | | Etotal =689.426 grad(E)=1.509 E(BOND)=146.598 E(ANGL)=99.622 | | E(DIHE)=4.057 E(IMPR)=6.780 E(VDW )=76.752 E(ELEC)=198.408 | | E(HARM)=388.287 E(CDIH)=2.513 E(NCS )=0.000 E(NOE )=3.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2723.282 E(kin)=5648.365 temperature=395.517 | | Etotal =-8371.647 grad(E)=34.442 E(BOND)=2157.046 E(ANGL)=1440.242 | | E(DIHE)=673.693 E(IMPR)=154.260 E(VDW )=715.730 E(ELEC)=-14953.252 | | E(HARM)=1400.739 E(CDIH)=13.869 E(NCS )=0.000 E(NOE )=26.026 | | 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)=-2692.898 E(kin)=5718.689 temperature=400.442 | | Etotal =-8411.588 grad(E)=34.185 E(BOND)=2154.150 E(ANGL)=1457.634 | | E(DIHE)=668.778 E(IMPR)=152.791 E(VDW )=749.877 E(ELEC)=-15005.914 | | E(HARM)=1380.704 E(CDIH)=10.251 E(NCS )=0.000 E(NOE )=20.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.175 E(kin)=73.131 temperature=5.121 | | Etotal =72.925 grad(E)=0.519 E(BOND)=54.716 E(ANGL)=45.264 | | E(DIHE)=1.873 E(IMPR)=6.048 E(VDW )=22.559 E(ELEC)=46.608 | | E(HARM)=16.127 E(CDIH)=2.359 E(NCS )=0.000 E(NOE )=3.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3066.257 E(kin)=5564.378 temperature=389.636 | | Etotal =-8630.635 grad(E)=33.627 E(BOND)=2097.477 E(ANGL)=1433.148 | | E(DIHE)=672.425 E(IMPR)=151.102 E(VDW )=726.395 E(ELEC)=-15065.149 | | E(HARM)=1324.289 E(CDIH)=9.205 E(NCS )=0.000 E(NOE )=20.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=771.427 E(kin)=259.620 temperature=18.179 | | Etotal =585.351 grad(E)=1.328 E(BOND)=130.120 E(ANGL)=87.172 | | E(DIHE)=4.335 E(IMPR)=6.653 E(VDW )=66.125 E(ELEC)=169.477 | | E(HARM)=319.671 E(CDIH)=2.571 E(NCS )=0.000 E(NOE )=3.690 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461288 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2795.103 E(kin)=5892.772 temperature=412.632 | | Etotal =-8687.875 grad(E)=32.984 E(BOND)=2089.252 E(ANGL)=1400.175 | | E(DIHE)=677.388 E(IMPR)=157.173 E(VDW )=732.676 E(ELEC)=-15072.312 | | E(HARM)=1304.824 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=14.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2687.881 E(kin)=5728.135 temperature=401.103 | | Etotal =-8416.016 grad(E)=34.228 E(BOND)=2150.440 E(ANGL)=1476.226 | | E(DIHE)=677.639 E(IMPR)=167.793 E(VDW )=718.750 E(ELEC)=-15051.452 | | E(HARM)=1409.459 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=22.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.949 E(kin)=75.196 temperature=5.265 | | Etotal =97.809 grad(E)=0.547 E(BOND)=53.248 E(ANGL)=44.537 | | E(DIHE)=1.584 E(IMPR)=9.354 E(VDW )=13.011 E(ELEC)=59.083 | | E(HARM)=51.619 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=6.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2971.663 E(kin)=5605.317 temperature=392.503 | | Etotal =-8576.980 grad(E)=33.777 E(BOND)=2110.718 E(ANGL)=1443.918 | | E(DIHE)=673.728 E(IMPR)=155.275 E(VDW )=724.484 E(ELEC)=-15061.724 | | E(HARM)=1345.582 E(CDIH)=9.991 E(NCS )=0.000 E(NOE )=21.049 | | 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 200 steps ----------------------- | E(kin)+E(total)=688.273 E(kin)=238.733 temperature=16.717 | | Etotal =517.692 grad(E)=1.211 E(BOND)=118.039 E(ANGL)=80.889 | | E(DIHE)=4.452 E(IMPR)=10.359 E(VDW )=57.729 E(ELEC)=149.832 | | E(HARM)=280.479 E(CDIH)=3.277 E(NCS )=0.000 E(NOE )=4.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87416 11.82060 -17.73343 velocity [A/ps] : 0.03041 -0.00931 -0.00473 ang. mom. [amu A/ps] :-112130.19041-273542.06723 216720.07303 kin. ener. [Kcal/mol] : 0.29593 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1887 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87416 11.82060 -17.73343 velocity [A/ps] : -0.03493 0.01086 0.01028 ang. mom. [amu A/ps] :-143779.45331 84670.83891 131219.52539 kin. ener. [Kcal/mol] : 0.41326 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87416 11.82060 -17.73343 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)=-2826.815 E(kin)=7165.884 temperature=501.779 | | Etotal =-9992.699 grad(E)=32.529 E(BOND)=2089.252 E(ANGL)=1400.175 | | E(DIHE)=677.388 E(IMPR)=157.173 E(VDW )=732.676 E(ELEC)=-15072.312 | | E(HARM)=0.000 E(CDIH)=8.575 E(NCS )=0.000 E(NOE )=14.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=420.599 E(kin)=7067.752 temperature=494.908 | | Etotal =-6647.153 grad(E)=38.715 E(BOND)=2678.851 E(ANGL)=1831.072 | | E(DIHE)=675.373 E(IMPR)=174.860 E(VDW )=572.026 E(ELEC)=-14475.102 | | E(HARM)=1867.068 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=21.194 | | 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)=-1052.471 E(kin)=6608.192 temperature=462.728 | | Etotal =-7660.663 grad(E)=36.761 E(BOND)=2431.608 E(ANGL)=1729.984 | | E(DIHE)=673.254 E(IMPR)=168.416 E(VDW )=725.102 E(ELEC)=-14852.501 | | E(HARM)=1423.794 E(CDIH)=12.023 E(NCS )=0.000 E(NOE )=27.657 | | 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)=1090.921 E(kin)=244.306 temperature=17.107 | | Etotal =1007.330 grad(E)=1.610 E(BOND)=168.637 E(ANGL)=126.360 | | E(DIHE)=3.777 E(IMPR)=10.108 E(VDW )=91.927 E(ELEC)=216.649 | | E(HARM)=638.945 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=7.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=297.795 E(kin)=7025.142 temperature=491.924 | | Etotal =-6727.347 grad(E)=39.495 E(BOND)=2673.305 E(ANGL)=1948.685 | | E(DIHE)=659.912 E(IMPR)=164.172 E(VDW )=747.252 E(ELEC)=-14685.046 | | E(HARM)=1719.555 E(CDIH)=9.861 E(NCS )=0.000 E(NOE )=34.957 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=342.496 E(kin)=7162.067 temperature=501.512 | | Etotal =-6819.572 grad(E)=38.641 E(BOND)=2645.442 E(ANGL)=1878.378 | | E(DIHE)=663.019 E(IMPR)=170.465 E(VDW )=644.721 E(ELEC)=-14544.390 | | E(HARM)=1683.470 E(CDIH)=14.645 E(NCS )=0.000 E(NOE )=24.677 | | 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 50 steps ----------------------- | E(kin)+E(total)=71.513 E(kin)=110.617 temperature=7.746 | | Etotal =125.649 grad(E)=0.880 E(BOND)=82.082 E(ANGL)=61.497 | | E(DIHE)=5.138 E(IMPR)=6.662 E(VDW )=49.638 E(ELEC)=66.879 | | E(HARM)=60.752 E(CDIH)=4.985 E(NCS )=0.000 E(NOE )=4.678 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-354.988 E(kin)=6885.130 temperature=482.120 | | Etotal =-7240.117 grad(E)=37.701 E(BOND)=2538.525 E(ANGL)=1804.181 | | E(DIHE)=668.136 E(IMPR)=169.441 E(VDW )=684.911 E(ELEC)=-14698.445 | | E(HARM)=1553.632 E(CDIH)=13.334 E(NCS )=0.000 E(NOE )=26.167 | | 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 100 steps ----------------------- | E(kin)+E(total)=1041.199 E(kin)=335.642 temperature=23.503 | | Etotal =831.931 grad(E)=1.602 E(BOND)=170.350 E(ANGL)=124.014 | | E(DIHE)=6.821 E(IMPR)=8.621 E(VDW )=84.098 E(ELEC)=222.347 | | E(HARM)=472.047 E(CDIH)=4.760 E(NCS )=0.000 E(NOE )=6.305 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=217.315 E(kin)=7154.200 temperature=500.961 | | Etotal =-6936.885 grad(E)=38.415 E(BOND)=2613.362 E(ANGL)=1863.999 | | E(DIHE)=663.349 E(IMPR)=159.913 E(VDW )=687.411 E(ELEC)=-14645.237 | | E(HARM)=1685.018 E(CDIH)=10.192 E(NCS )=0.000 E(NOE )=25.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=282.510 E(kin)=7155.159 temperature=501.028 | | Etotal =-6872.649 grad(E)=38.476 E(BOND)=2630.343 E(ANGL)=1869.243 | | E(DIHE)=661.769 E(IMPR)=164.357 E(VDW )=735.196 E(ELEC)=-14680.851 | | E(HARM)=1713.120 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=23.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.522 E(kin)=84.232 temperature=5.898 | | Etotal =89.327 grad(E)=0.650 E(BOND)=62.083 E(ANGL)=56.888 | | E(DIHE)=4.241 E(IMPR)=5.663 E(VDW )=20.880 E(ELEC)=38.903 | | E(HARM)=15.595 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=4.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-142.489 E(kin)=6975.139 temperature=488.423 | | Etotal =-7117.628 grad(E)=37.959 E(BOND)=2569.131 E(ANGL)=1825.869 | | E(DIHE)=666.014 E(IMPR)=167.746 E(VDW )=701.673 E(ELEC)=-14692.581 | | E(HARM)=1606.795 E(CDIH)=12.332 E(NCS )=0.000 E(NOE )=25.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=901.809 E(kin)=306.059 temperature=21.431 | | Etotal =702.904 grad(E)=1.409 E(BOND)=150.014 E(ANGL)=110.781 | | E(DIHE)=6.784 E(IMPR)=8.123 E(VDW )=73.636 E(ELEC)=183.117 | | E(HARM)=392.793 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=5.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461068 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461269 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=53.240 E(kin)=7291.522 temperature=510.577 | | Etotal =-7238.282 grad(E)=37.227 E(BOND)=2538.697 E(ANGL)=1775.094 | | E(DIHE)=678.992 E(IMPR)=174.494 E(VDW )=687.152 E(ELEC)=-14680.316 | | E(HARM)=1553.442 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=22.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=145.137 E(kin)=7170.003 temperature=502.068 | | Etotal =-7024.866 grad(E)=38.237 E(BOND)=2602.859 E(ANGL)=1864.456 | | E(DIHE)=674.114 E(IMPR)=168.310 E(VDW )=695.556 E(ELEC)=-14725.359 | | E(HARM)=1654.390 E(CDIH)=12.406 E(NCS )=0.000 E(NOE )=28.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.962 E(kin)=71.667 temperature=5.018 | | Etotal =94.630 grad(E)=0.545 E(BOND)=60.061 E(ANGL)=56.440 | | E(DIHE)=5.280 E(IMPR)=4.478 E(VDW )=11.525 E(ELEC)=41.929 | | E(HARM)=49.794 E(CDIH)=4.712 E(NCS )=0.000 E(NOE )=3.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-70.582 E(kin)=7023.855 temperature=491.834 | | Etotal =-7094.437 grad(E)=38.029 E(BOND)=2577.563 E(ANGL)=1835.516 | | E(DIHE)=668.039 E(IMPR)=167.887 E(VDW )=700.144 E(ELEC)=-14700.775 | | E(HARM)=1618.694 E(CDIH)=12.350 E(NCS )=0.000 E(NOE )=26.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=791.370 E(kin)=280.460 temperature=19.639 | | Etotal =611.888 grad(E)=1.256 E(BOND)=134.139 E(ANGL)=101.390 | | E(DIHE)=7.334 E(IMPR)=7.387 E(VDW )=64.085 E(ELEC)=160.592 | | E(HARM)=341.700 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=5.503 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.04361 -0.00281 -0.04802 ang. mom. [amu A/ps] : 81545.78041-310801.58145 -45579.06851 kin. ener. [Kcal/mol] : 1.20694 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: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.06791 0.00354 -0.02215 ang. mom. [amu A/ps] : -28332.21106-181446.64286 83624.68318 kin. ener. [Kcal/mol] : 1.46442 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 461460 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)=-381.822 E(kin)=7051.918 temperature=493.799 | | Etotal =-7433.740 grad(E)=36.762 E(BOND)=2538.697 E(ANGL)=1775.094 | | E(DIHE)=2036.975 E(IMPR)=174.494 E(VDW )=687.152 E(ELEC)=-14680.316 | | E(HARM)=0.000 E(CDIH)=11.221 E(NCS )=0.000 E(NOE )=22.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461344 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461514 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-178.109 E(kin)=7168.020 temperature=501.929 | | Etotal =-7346.129 grad(E)=37.393 E(BOND)=2453.247 E(ANGL)=1993.370 | | E(DIHE)=1663.319 E(IMPR)=211.685 E(VDW )=485.077 E(ELEC)=-14207.699 | | E(HARM)=0.000 E(CDIH)=12.629 E(NCS )=0.000 E(NOE )=42.243 | | 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)=-180.684 E(kin)=7119.407 temperature=498.525 | | Etotal =-7300.091 grad(E)=37.248 E(BOND)=2505.583 E(ANGL)=1929.190 | | E(DIHE)=1793.470 E(IMPR)=194.576 E(VDW )=695.447 E(ELEC)=-14461.759 | | E(HARM)=0.000 E(CDIH)=14.540 E(NCS )=0.000 E(NOE )=28.862 | | 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)=87.574 E(kin)=79.613 temperature=5.575 | | Etotal =91.518 grad(E)=0.268 E(BOND)=52.382 E(ANGL)=67.421 | | E(DIHE)=116.548 E(IMPR)=13.116 E(VDW )=126.133 E(ELEC)=185.098 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=5.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461476 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-398.301 E(kin)=7154.197 temperature=500.961 | | Etotal =-7552.498 grad(E)=37.088 E(BOND)=2402.215 E(ANGL)=2163.434 | | E(DIHE)=1586.336 E(IMPR)=201.020 E(VDW )=388.817 E(ELEC)=-14346.376 | | E(HARM)=0.000 E(CDIH)=13.693 E(NCS )=0.000 E(NOE )=38.363 | | 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)=-289.560 E(kin)=7167.419 temperature=501.887 | | Etotal =-7456.979 grad(E)=37.019 E(BOND)=2460.476 E(ANGL)=2028.584 | | E(DIHE)=1617.967 E(IMPR)=212.306 E(VDW )=438.610 E(ELEC)=-14273.278 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=41.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.203 E(kin)=53.542 temperature=3.749 | | Etotal =76.148 grad(E)=0.299 E(BOND)=59.278 E(ANGL)=56.630 | | E(DIHE)=22.869 E(IMPR)=5.477 E(VDW )=19.931 E(ELEC)=65.299 | | E(HARM)=0.000 E(CDIH)=3.373 E(NCS )=0.000 E(NOE )=6.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-235.122 E(kin)=7143.413 temperature=500.206 | | Etotal =-7378.535 grad(E)=37.133 E(BOND)=2483.030 E(ANGL)=1978.887 | | E(DIHE)=1705.718 E(IMPR)=203.441 E(VDW )=567.028 E(ELEC)=-14367.519 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=35.375 | | 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 100 steps ----------------------- | E(kin)+E(total)=91.224 E(kin)=71.963 temperature=5.039 | | Etotal =115.067 grad(E)=0.306 E(BOND)=60.312 E(ANGL)=79.662 | | E(DIHE)=121.464 E(IMPR)=13.402 E(VDW )=156.987 E(ELEC)=167.761 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=8.875 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-669.838 E(kin)=7177.228 temperature=502.574 | | Etotal =-7847.066 grad(E)=36.976 E(BOND)=2338.047 E(ANGL)=2052.118 | | E(DIHE)=1571.309 E(IMPR)=213.207 E(VDW )=428.973 E(ELEC)=-14501.593 | | E(HARM)=0.000 E(CDIH)=21.200 E(NCS )=0.000 E(NOE )=29.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-523.419 E(kin)=7175.478 temperature=502.451 | | Etotal =-7698.897 grad(E)=36.706 E(BOND)=2424.055 E(ANGL)=2048.365 | | E(DIHE)=1593.053 E(IMPR)=214.695 E(VDW )=421.152 E(ELEC)=-14450.129 | | E(HARM)=0.000 E(CDIH)=18.630 E(NCS )=0.000 E(NOE )=31.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.432 E(kin)=53.920 temperature=3.776 | | Etotal =96.227 grad(E)=0.245 E(BOND)=60.198 E(ANGL)=42.880 | | E(DIHE)=17.299 E(IMPR)=7.122 E(VDW )=41.759 E(ELEC)=81.855 | | E(HARM)=0.000 E(CDIH)=4.800 E(NCS )=0.000 E(NOE )=3.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-331.221 E(kin)=7154.102 temperature=500.954 | | Etotal =-7485.323 grad(E)=36.991 E(BOND)=2463.372 E(ANGL)=2002.046 | | E(DIHE)=1668.163 E(IMPR)=207.192 E(VDW )=518.403 E(ELEC)=-14395.055 | | E(HARM)=0.000 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=34.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.671 E(kin)=68.192 temperature=4.775 | | Etotal =186.335 grad(E)=0.351 E(BOND)=66.377 E(ANGL)=76.917 | | E(DIHE)=112.944 E(IMPR)=12.837 E(VDW )=147.445 E(ELEC)=150.042 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=7.780 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 467747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-666.741 E(kin)=7116.009 temperature=498.287 | | Etotal =-7782.750 grad(E)=36.613 E(BOND)=2414.503 E(ANGL)=2032.099 | | E(DIHE)=1568.915 E(IMPR)=255.665 E(VDW )=491.178 E(ELEC)=-14608.071 | | E(HARM)=0.000 E(CDIH)=25.380 E(NCS )=0.000 E(NOE )=37.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-674.139 E(kin)=7137.784 temperature=499.812 | | Etotal =-7811.923 grad(E)=36.512 E(BOND)=2409.778 E(ANGL)=2012.726 | | E(DIHE)=1584.024 E(IMPR)=228.777 E(VDW )=446.333 E(ELEC)=-14550.328 | | E(HARM)=0.000 E(CDIH)=16.118 E(NCS )=0.000 E(NOE )=40.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.062 E(kin)=51.577 temperature=3.612 | | Etotal =54.655 grad(E)=0.367 E(BOND)=48.916 E(ANGL)=39.401 | | E(DIHE)=11.889 E(IMPR)=16.987 E(VDW )=31.468 E(ELEC)=45.168 | | E(HARM)=0.000 E(CDIH)=5.404 E(NCS )=0.000 E(NOE )=7.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-416.951 E(kin)=7150.022 temperature=500.669 | | Etotal =-7566.973 grad(E)=36.871 E(BOND)=2449.973 E(ANGL)=2004.716 | | E(DIHE)=1647.129 E(IMPR)=212.588 E(VDW )=500.386 E(ELEC)=-14433.874 | | E(HARM)=0.000 E(CDIH)=16.439 E(NCS )=0.000 E(NOE )=35.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=203.794 E(kin)=64.827 temperature=4.539 | | Etotal =216.304 grad(E)=0.411 E(BOND)=66.642 E(ANGL)=69.618 | | E(DIHE)=104.546 E(IMPR)=16.825 E(VDW )=132.388 E(ELEC)=148.037 | | E(HARM)=0.000 E(CDIH)=4.957 E(NCS )=0.000 E(NOE )=8.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 473128 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-895.580 E(kin)=7188.667 temperature=503.375 | | Etotal =-8084.248 grad(E)=35.876 E(BOND)=2365.352 E(ANGL)=2013.529 | | E(DIHE)=1569.522 E(IMPR)=246.361 E(VDW )=555.864 E(ELEC)=-14879.786 | | E(HARM)=0.000 E(CDIH)=16.935 E(NCS )=0.000 E(NOE )=27.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-736.152 E(kin)=7169.231 temperature=502.014 | | Etotal =-7905.383 grad(E)=36.355 E(BOND)=2392.195 E(ANGL)=2042.610 | | E(DIHE)=1577.195 E(IMPR)=254.529 E(VDW )=513.986 E(ELEC)=-14733.546 | | E(HARM)=0.000 E(CDIH)=19.840 E(NCS )=0.000 E(NOE )=27.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=77.519 E(kin)=46.070 temperature=3.226 | | Etotal =101.689 grad(E)=0.308 E(BOND)=45.514 E(ANGL)=34.972 | | E(DIHE)=6.643 E(IMPR)=7.277 E(VDW )=43.160 E(ELEC)=104.343 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=3.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-480.791 E(kin)=7153.864 temperature=500.938 | | Etotal =-7634.655 grad(E)=36.768 E(BOND)=2438.417 E(ANGL)=2012.295 | | E(DIHE)=1633.142 E(IMPR)=220.976 E(VDW )=503.106 E(ELEC)=-14493.808 | | E(HARM)=0.000 E(CDIH)=17.119 E(NCS )=0.000 E(NOE )=34.098 | | 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 250 steps ----------------------- | E(kin)+E(total)=225.232 E(kin)=62.013 temperature=4.342 | | Etotal =240.461 grad(E)=0.444 E(BOND)=67.092 E(ANGL)=65.968 | | E(DIHE)=97.649 E(IMPR)=22.771 E(VDW )=120.097 E(ELEC)=184.602 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=8.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1076.154 E(kin)=7151.133 temperature=500.746 | | Etotal =-8227.286 grad(E)=35.948 E(BOND)=2342.658 E(ANGL)=1979.850 | | E(DIHE)=1561.189 E(IMPR)=231.983 E(VDW )=432.231 E(ELEC)=-14826.991 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=35.944 | | 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)=-993.039 E(kin)=7161.846 temperature=501.497 | | Etotal =-8154.885 grad(E)=36.022 E(BOND)=2360.783 E(ANGL)=2013.842 | | E(DIHE)=1564.089 E(IMPR)=237.030 E(VDW )=512.604 E(ELEC)=-14893.011 | | E(HARM)=0.000 E(CDIH)=18.470 E(NCS )=0.000 E(NOE )=31.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.570 E(kin)=43.676 temperature=3.058 | | Etotal =74.302 grad(E)=0.279 E(BOND)=45.522 E(ANGL)=41.012 | | E(DIHE)=7.727 E(IMPR)=5.043 E(VDW )=64.586 E(ELEC)=48.339 | | E(HARM)=0.000 E(CDIH)=5.408 E(NCS )=0.000 E(NOE )=7.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-566.166 E(kin)=7155.194 temperature=501.031 | | Etotal =-7721.360 grad(E)=36.644 E(BOND)=2425.478 E(ANGL)=2012.553 | | E(DIHE)=1621.633 E(IMPR)=223.652 E(VDW )=504.689 E(ELEC)=-14560.342 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=33.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=281.804 E(kin)=59.426 temperature=4.161 | | Etotal =294.438 grad(E)=0.504 E(BOND)=70.239 E(ANGL)=62.507 | | E(DIHE)=92.835 E(IMPR)=21.728 E(VDW )=112.815 E(ELEC)=225.658 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=8.107 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1209.783 E(kin)=7206.091 temperature=504.595 | | Etotal =-8415.874 grad(E)=35.527 E(BOND)=2250.282 E(ANGL)=1975.357 | | E(DIHE)=1576.846 E(IMPR)=231.798 E(VDW )=398.931 E(ELEC)=-14889.287 | | E(HARM)=0.000 E(CDIH)=18.000 E(NCS )=0.000 E(NOE )=22.198 | | 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)=-1134.426 E(kin)=7158.891 temperature=501.290 | | Etotal =-8293.317 grad(E)=35.818 E(BOND)=2326.792 E(ANGL)=2003.252 | | E(DIHE)=1550.306 E(IMPR)=228.901 E(VDW )=466.738 E(ELEC)=-14916.226 | | E(HARM)=0.000 E(CDIH)=17.513 E(NCS )=0.000 E(NOE )=29.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.495 E(kin)=41.968 temperature=2.939 | | Etotal =58.194 grad(E)=0.254 E(BOND)=39.607 E(ANGL)=36.425 | | E(DIHE)=12.636 E(IMPR)=10.725 E(VDW )=30.798 E(ELEC)=54.342 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=7.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-647.346 E(kin)=7155.722 temperature=501.068 | | Etotal =-7803.068 grad(E)=36.526 E(BOND)=2411.380 E(ANGL)=2011.224 | | E(DIHE)=1611.443 E(IMPR)=224.402 E(VDW )=499.267 E(ELEC)=-14611.183 | | E(HARM)=0.000 E(CDIH)=17.368 E(NCS )=0.000 E(NOE )=33.029 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=328.330 E(kin)=57.273 temperature=4.010 | | Etotal =338.895 grad(E)=0.557 E(BOND)=75.136 E(ANGL)=59.574 | | E(DIHE)=89.626 E(IMPR)=20.603 E(VDW )=105.929 E(ELEC)=244.085 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=8.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 492041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1304.875 E(kin)=7233.967 temperature=506.547 | | Etotal =-8538.842 grad(E)=35.070 E(BOND)=2303.050 E(ANGL)=2039.740 | | E(DIHE)=1539.963 E(IMPR)=231.160 E(VDW )=435.602 E(ELEC)=-15143.526 | | E(HARM)=0.000 E(CDIH)=12.099 E(NCS )=0.000 E(NOE )=43.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1219.045 E(kin)=7151.632 temperature=500.781 | | Etotal =-8370.677 grad(E)=35.730 E(BOND)=2316.955 E(ANGL)=2038.360 | | E(DIHE)=1545.899 E(IMPR)=239.066 E(VDW )=408.042 E(ELEC)=-14968.907 | | E(HARM)=0.000 E(CDIH)=14.664 E(NCS )=0.000 E(NOE )=35.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.479 E(kin)=44.646 temperature=3.126 | | Etotal =61.062 grad(E)=0.275 E(BOND)=46.988 E(ANGL)=30.976 | | E(DIHE)=9.681 E(IMPR)=6.880 E(VDW )=14.452 E(ELEC)=61.103 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=7.504 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-718.808 E(kin)=7155.211 temperature=501.032 | | Etotal =-7874.019 grad(E)=36.426 E(BOND)=2399.577 E(ANGL)=2014.616 | | E(DIHE)=1603.250 E(IMPR)=226.235 E(VDW )=487.864 E(ELEC)=-14655.898 | | E(HARM)=0.000 E(CDIH)=17.030 E(NCS )=0.000 E(NOE )=33.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=360.808 E(kin)=55.867 temperature=3.912 | | Etotal =369.050 grad(E)=0.592 E(BOND)=78.682 E(ANGL)=57.497 | | E(DIHE)=86.662 E(IMPR)=20.021 E(VDW )=103.704 E(ELEC)=258.057 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=8.085 | | 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 499833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506677 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1433.388 E(kin)=7156.144 temperature=501.097 | | Etotal =-8589.532 grad(E)=35.260 E(BOND)=2337.111 E(ANGL)=1958.440 | | E(DIHE)=1549.389 E(IMPR)=211.777 E(VDW )=488.512 E(ELEC)=-15179.403 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=31.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1355.897 E(kin)=7154.695 temperature=500.996 | | Etotal =-8510.592 grad(E)=35.596 E(BOND)=2315.593 E(ANGL)=1988.748 | | E(DIHE)=1536.808 E(IMPR)=232.762 E(VDW )=508.324 E(ELEC)=-15140.521 | | E(HARM)=0.000 E(CDIH)=12.693 E(NCS )=0.000 E(NOE )=34.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.921 E(kin)=53.524 temperature=3.748 | | Etotal =76.103 grad(E)=0.239 E(BOND)=38.954 E(ANGL)=42.086 | | E(DIHE)=8.588 E(IMPR)=8.906 E(VDW )=36.378 E(ELEC)=25.131 | | E(HARM)=0.000 E(CDIH)=3.527 E(NCS )=0.000 E(NOE )=6.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-789.596 E(kin)=7155.154 temperature=501.028 | | Etotal =-7944.749 grad(E)=36.334 E(BOND)=2390.246 E(ANGL)=2011.742 | | E(DIHE)=1595.868 E(IMPR)=226.960 E(VDW )=490.137 E(ELEC)=-14709.745 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=33.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=395.161 E(kin)=55.612 temperature=3.894 | | Etotal =402.158 grad(E)=0.621 E(BOND)=79.801 E(ANGL)=56.582 | | E(DIHE)=84.381 E(IMPR)=19.218 E(VDW )=98.732 E(ELEC)=287.159 | | E(HARM)=0.000 E(CDIH)=5.209 E(NCS )=0.000 E(NOE )=7.900 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 508325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1445.419 E(kin)=7137.567 temperature=499.796 | | Etotal =-8582.985 grad(E)=35.144 E(BOND)=2306.909 E(ANGL)=2032.572 | | E(DIHE)=1518.991 E(IMPR)=248.631 E(VDW )=423.841 E(ELEC)=-15163.929 | | E(HARM)=0.000 E(CDIH)=13.774 E(NCS )=0.000 E(NOE )=36.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1429.069 E(kin)=7141.097 temperature=500.044 | | Etotal =-8570.167 grad(E)=35.467 E(BOND)=2293.844 E(ANGL)=2003.199 | | E(DIHE)=1530.362 E(IMPR)=226.685 E(VDW )=444.955 E(ELEC)=-15117.032 | | E(HARM)=0.000 E(CDIH)=13.557 E(NCS )=0.000 E(NOE )=34.264 | | 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)=35.213 E(kin)=45.237 temperature=3.168 | | Etotal =54.085 grad(E)=0.235 E(BOND)=32.480 E(ANGL)=31.069 | | E(DIHE)=14.014 E(IMPR)=9.829 E(VDW )=44.248 E(ELEC)=38.577 | | E(HARM)=0.000 E(CDIH)=2.219 E(NCS )=0.000 E(NOE )=4.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-853.543 E(kin)=7153.748 temperature=500.929 | | Etotal =-8007.291 grad(E)=36.247 E(BOND)=2380.605 E(ANGL)=2010.888 | | E(DIHE)=1589.317 E(IMPR)=226.933 E(VDW )=485.619 E(ELEC)=-14750.474 | | E(HARM)=0.000 E(CDIH)=16.249 E(NCS )=0.000 E(NOE )=33.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=421.265 E(kin)=54.826 temperature=3.839 | | Etotal =425.504 grad(E)=0.648 E(BOND)=81.690 E(ANGL)=54.630 | | E(DIHE)=82.546 E(IMPR)=18.495 E(VDW )=95.670 E(ELEC)=298.819 | | E(HARM)=0.000 E(CDIH)=5.071 E(NCS )=0.000 E(NOE )=7.615 | | 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 514952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 518882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520640 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1432.106 E(kin)=7071.675 temperature=495.182 | | Etotal =-8503.781 grad(E)=35.421 E(BOND)=2274.614 E(ANGL)=2086.449 | | E(DIHE)=1513.996 E(IMPR)=241.006 E(VDW )=383.356 E(ELEC)=-15059.113 | | E(HARM)=0.000 E(CDIH)=9.141 E(NCS )=0.000 E(NOE )=46.771 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1439.941 E(kin)=7137.806 temperature=499.813 | | Etotal =-8577.747 grad(E)=35.438 E(BOND)=2290.208 E(ANGL)=2001.182 | | E(DIHE)=1518.585 E(IMPR)=233.409 E(VDW )=381.166 E(ELEC)=-15047.247 | | E(HARM)=0.000 E(CDIH)=11.505 E(NCS )=0.000 E(NOE )=33.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.215 E(kin)=47.110 temperature=3.299 | | Etotal =50.183 grad(E)=0.233 E(BOND)=41.674 E(ANGL)=32.866 | | E(DIHE)=9.164 E(IMPR)=11.460 E(VDW )=27.787 E(ELEC)=64.041 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=7.395 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-906.852 E(kin)=7152.299 temperature=500.828 | | Etotal =-8059.151 grad(E)=36.174 E(BOND)=2372.388 E(ANGL)=2010.005 | | E(DIHE)=1582.887 E(IMPR)=227.521 E(VDW )=476.123 E(ELEC)=-14777.453 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=33.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=435.664 E(kin)=54.363 temperature=3.807 | | Etotal =437.855 grad(E)=0.664 E(BOND)=83.066 E(ANGL)=53.095 | | E(DIHE)=81.336 E(IMPR)=18.066 E(VDW )=96.398 E(ELEC)=298.038 | | E(HARM)=0.000 E(CDIH)=5.094 E(NCS )=0.000 E(NOE )=7.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 522192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525263 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528444 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1468.900 E(kin)=7163.780 temperature=501.632 | | Etotal =-8632.679 grad(E)=35.238 E(BOND)=2242.201 E(ANGL)=2021.008 | | E(DIHE)=1537.380 E(IMPR)=223.265 E(VDW )=375.418 E(ELEC)=-15067.454 | | E(HARM)=0.000 E(CDIH)=14.460 E(NCS )=0.000 E(NOE )=21.043 | | 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)=-1434.083 E(kin)=7147.751 temperature=500.510 | | Etotal =-8581.833 grad(E)=35.406 E(BOND)=2278.070 E(ANGL)=2032.454 | | E(DIHE)=1540.964 E(IMPR)=236.334 E(VDW )=404.446 E(ELEC)=-15123.840 | | E(HARM)=0.000 E(CDIH)=13.288 E(NCS )=0.000 E(NOE )=36.450 | | 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)=32.094 E(kin)=40.924 temperature=2.866 | | Etotal =51.725 grad(E)=0.298 E(BOND)=43.310 E(ANGL)=35.924 | | E(DIHE)=12.923 E(IMPR)=6.127 E(VDW )=26.477 E(ELEC)=56.346 | | E(HARM)=0.000 E(CDIH)=3.946 E(NCS )=0.000 E(NOE )=8.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-950.788 E(kin)=7151.920 temperature=500.801 | | Etotal =-8102.708 grad(E)=36.110 E(BOND)=2364.528 E(ANGL)=2011.876 | | E(DIHE)=1579.394 E(IMPR)=228.256 E(VDW )=470.150 E(ELEC)=-14806.319 | | E(HARM)=0.000 E(CDIH)=15.607 E(NCS )=0.000 E(NOE )=33.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=441.934 E(kin)=53.388 temperature=3.738 | | Etotal =443.659 grad(E)=0.676 E(BOND)=84.621 E(ANGL)=52.252 | | E(DIHE)=78.819 E(IMPR)=17.557 E(VDW )=94.705 E(ELEC)=301.421 | | E(HARM)=0.000 E(CDIH)=5.057 E(NCS )=0.000 E(NOE )=7.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533401 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1519.555 E(kin)=7229.882 temperature=506.261 | | Etotal =-8749.438 grad(E)=34.828 E(BOND)=2186.851 E(ANGL)=1946.024 | | E(DIHE)=1526.300 E(IMPR)=236.358 E(VDW )=386.111 E(ELEC)=-15092.579 | | E(HARM)=0.000 E(CDIH)=21.373 E(NCS )=0.000 E(NOE )=40.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1497.238 E(kin)=7148.178 temperature=500.539 | | Etotal =-8645.416 grad(E)=35.270 E(BOND)=2265.696 E(ANGL)=2040.275 | | E(DIHE)=1519.378 E(IMPR)=225.661 E(VDW )=366.896 E(ELEC)=-15110.499 | | E(HARM)=0.000 E(CDIH)=12.653 E(NCS )=0.000 E(NOE )=34.523 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.369 E(kin)=43.808 temperature=3.068 | | Etotal =47.994 grad(E)=0.239 E(BOND)=49.466 E(ANGL)=33.899 | | E(DIHE)=10.760 E(IMPR)=8.301 E(VDW )=14.611 E(ELEC)=31.497 | | E(HARM)=0.000 E(CDIH)=3.776 E(NCS )=0.000 E(NOE )=7.081 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-992.822 E(kin)=7151.632 temperature=500.781 | | Etotal =-8144.455 grad(E)=36.045 E(BOND)=2356.925 E(ANGL)=2014.061 | | E(DIHE)=1574.777 E(IMPR)=228.056 E(VDW )=462.208 E(ELEC)=-14829.717 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=33.856 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=448.926 E(kin)=52.722 temperature=3.692 | | Etotal =450.314 grad(E)=0.690 E(BOND)=86.555 E(ANGL)=51.632 | | E(DIHE)=77.455 E(IMPR)=17.038 E(VDW )=95.145 E(ELEC)=300.852 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=7.685 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 537115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540367 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1641.401 E(kin)=7181.718 temperature=502.888 | | Etotal =-8823.119 grad(E)=34.973 E(BOND)=2205.594 E(ANGL)=1967.624 | | E(DIHE)=1518.508 E(IMPR)=228.927 E(VDW )=468.354 E(ELEC)=-15265.740 | | E(HARM)=0.000 E(CDIH)=16.549 E(NCS )=0.000 E(NOE )=37.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1610.996 E(kin)=7154.228 temperature=500.963 | | Etotal =-8765.224 grad(E)=35.188 E(BOND)=2256.745 E(ANGL)=1994.279 | | E(DIHE)=1527.053 E(IMPR)=226.611 E(VDW )=436.676 E(ELEC)=-15260.328 | | E(HARM)=0.000 E(CDIH)=20.940 E(NCS )=0.000 E(NOE )=32.800 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.608 E(kin)=47.308 temperature=3.313 | | Etotal =51.528 grad(E)=0.203 E(BOND)=39.526 E(ANGL)=44.960 | | E(DIHE)=6.827 E(IMPR)=6.062 E(VDW )=40.942 E(ELEC)=50.254 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=6.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1036.978 E(kin)=7151.817 temperature=500.794 | | Etotal =-8188.795 grad(E)=35.984 E(BOND)=2349.769 E(ANGL)=2012.648 | | E(DIHE)=1571.368 E(IMPR)=227.953 E(VDW )=460.384 E(ELEC)=-14860.475 | | E(HARM)=0.000 E(CDIH)=15.777 E(NCS )=0.000 E(NOE )=33.781 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=461.083 E(kin)=52.358 temperature=3.666 | | Etotal =462.652 grad(E)=0.703 E(BOND)=87.942 E(ANGL)=51.437 | | E(DIHE)=75.664 E(IMPR)=16.503 E(VDW )=92.569 E(ELEC)=310.686 | | E(HARM)=0.000 E(CDIH)=5.190 E(NCS )=0.000 E(NOE )=7.594 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 544979 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1761.372 E(kin)=7113.451 temperature=498.108 | | Etotal =-8874.822 grad(E)=35.394 E(BOND)=2214.168 E(ANGL)=2067.958 | | E(DIHE)=1504.932 E(IMPR)=239.201 E(VDW )=500.889 E(ELEC)=-15442.951 | | E(HARM)=0.000 E(CDIH)=16.026 E(NCS )=0.000 E(NOE )=24.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1712.201 E(kin)=7154.788 temperature=501.002 | | Etotal =-8866.989 grad(E)=35.068 E(BOND)=2252.991 E(ANGL)=2014.068 | | E(DIHE)=1518.432 E(IMPR)=233.155 E(VDW )=516.662 E(ELEC)=-15448.185 | | E(HARM)=0.000 E(CDIH)=16.942 E(NCS )=0.000 E(NOE )=28.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.373 E(kin)=46.135 temperature=3.231 | | Etotal =71.713 grad(E)=0.377 E(BOND)=30.808 E(ANGL)=35.658 | | E(DIHE)=10.613 E(IMPR)=4.369 E(VDW )=28.991 E(ELEC)=76.490 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=3.215 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1081.993 E(kin)=7152.016 temperature=500.808 | | Etotal =-8234.008 grad(E)=35.923 E(BOND)=2343.318 E(ANGL)=2012.742 | | E(DIHE)=1567.839 E(IMPR)=228.300 E(VDW )=464.136 E(ELEC)=-14899.656 | | E(HARM)=0.000 E(CDIH)=15.855 E(NCS )=0.000 E(NOE )=33.458 | | 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 750 steps ----------------------- | E(kin)+E(total)=476.466 E(kin)=51.972 temperature=3.639 | | Etotal =478.267 grad(E)=0.723 E(BOND)=88.681 E(ANGL)=50.540 | | E(DIHE)=74.332 E(IMPR)=16.035 E(VDW )=90.834 E(ELEC)=334.623 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=7.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1658.444 E(kin)=7124.265 temperature=498.865 | | Etotal =-8782.709 grad(E)=35.574 E(BOND)=2230.201 E(ANGL)=2097.944 | | E(DIHE)=1517.433 E(IMPR)=242.620 E(VDW )=505.548 E(ELEC)=-15421.578 | | E(HARM)=0.000 E(CDIH)=9.539 E(NCS )=0.000 E(NOE )=35.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1747.608 E(kin)=7129.195 temperature=499.210 | | Etotal =-8876.803 grad(E)=34.997 E(BOND)=2235.553 E(ANGL)=1993.587 | | E(DIHE)=1513.979 E(IMPR)=244.458 E(VDW )=465.843 E(ELEC)=-15378.132 | | E(HARM)=0.000 E(CDIH)=16.824 E(NCS )=0.000 E(NOE )=31.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.264 E(kin)=48.582 temperature=3.402 | | Etotal =69.609 grad(E)=0.436 E(BOND)=38.464 E(ANGL)=44.689 | | E(DIHE)=6.821 E(IMPR)=3.118 E(VDW )=32.190 E(ELEC)=41.325 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=2.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1123.594 E(kin)=7150.589 temperature=500.708 | | Etotal =-8274.183 grad(E)=35.865 E(BOND)=2336.582 E(ANGL)=2011.545 | | E(DIHE)=1564.473 E(IMPR)=229.310 E(VDW )=464.243 E(ELEC)=-14929.561 | | E(HARM)=0.000 E(CDIH)=15.915 E(NCS )=0.000 E(NOE )=33.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=488.771 E(kin)=52.060 temperature=3.645 | | Etotal =488.831 grad(E)=0.743 E(BOND)=90.254 E(ANGL)=50.408 | | E(DIHE)=73.163 E(IMPR)=16.030 E(VDW )=88.318 E(ELEC)=344.232 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=7.299 | | 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 554871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1948.492 E(kin)=7141.332 temperature=500.060 | | Etotal =-9089.824 grad(E)=34.793 E(BOND)=2197.352 E(ANGL)=1972.114 | | E(DIHE)=1492.583 E(IMPR)=230.838 E(VDW )=395.284 E(ELEC)=-15428.958 | | E(HARM)=0.000 E(CDIH)=16.909 E(NCS )=0.000 E(NOE )=34.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1821.046 E(kin)=7175.675 temperature=502.465 | | Etotal =-8996.721 grad(E)=34.930 E(BOND)=2232.015 E(ANGL)=2007.077 | | E(DIHE)=1495.062 E(IMPR)=233.638 E(VDW )=440.975 E(ELEC)=-15455.304 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=34.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=86.628 E(kin)=49.101 temperature=3.438 | | Etotal =92.149 grad(E)=0.376 E(BOND)=42.135 E(ANGL)=52.522 | | E(DIHE)=10.423 E(IMPR)=10.868 E(VDW )=26.767 E(ELEC)=43.065 | | E(HARM)=0.000 E(CDIH)=3.887 E(NCS )=0.000 E(NOE )=4.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1164.620 E(kin)=7152.065 temperature=500.812 | | Etotal =-8316.685 grad(E)=35.810 E(BOND)=2330.431 E(ANGL)=2011.282 | | E(DIHE)=1560.390 E(IMPR)=229.564 E(VDW )=462.874 E(ELEC)=-14960.487 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=33.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=502.212 E(kin)=52.225 temperature=3.657 | | Etotal =504.284 grad(E)=0.759 E(BOND)=91.522 E(ANGL)=50.546 | | E(DIHE)=72.877 E(IMPR)=15.806 E(VDW )=86.101 E(ELEC)=356.282 | | E(HARM)=0.000 E(CDIH)=5.067 E(NCS )=0.000 E(NOE )=7.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559661 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1860.517 E(kin)=7080.699 temperature=495.814 | | Etotal =-8941.216 grad(E)=35.029 E(BOND)=2265.214 E(ANGL)=2040.125 | | E(DIHE)=1502.062 E(IMPR)=250.350 E(VDW )=405.305 E(ELEC)=-15450.322 | | E(HARM)=0.000 E(CDIH)=11.914 E(NCS )=0.000 E(NOE )=34.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1860.276 E(kin)=7128.437 temperature=499.157 | | Etotal =-8988.713 grad(E)=34.935 E(BOND)=2233.566 E(ANGL)=1996.525 | | E(DIHE)=1503.018 E(IMPR)=233.872 E(VDW )=343.343 E(ELEC)=-15351.408 | | E(HARM)=0.000 E(CDIH)=15.069 E(NCS )=0.000 E(NOE )=37.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.297 E(kin)=38.020 temperature=2.662 | | Etotal =39.882 grad(E)=0.264 E(BOND)=29.102 E(ANGL)=50.431 | | E(DIHE)=9.848 E(IMPR)=7.247 E(VDW )=45.362 E(ELEC)=80.977 | | E(HARM)=0.000 E(CDIH)=3.991 E(NCS )=0.000 E(NOE )=4.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1203.268 E(kin)=7150.752 temperature=500.720 | | Etotal =-8354.020 grad(E)=35.761 E(BOND)=2325.050 E(ANGL)=2010.462 | | E(DIHE)=1557.203 E(IMPR)=229.804 E(VDW )=456.233 E(ELEC)=-14982.204 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=33.583 | | 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 900 steps ----------------------- | E(kin)+E(total)=513.492 E(kin)=51.822 temperature=3.629 | | Etotal =513.769 grad(E)=0.767 E(BOND)=91.926 E(ANGL)=50.652 | | E(DIHE)=72.070 E(IMPR)=15.487 E(VDW )=88.687 E(ELEC)=358.144 | | E(HARM)=0.000 E(CDIH)=5.017 E(NCS )=0.000 E(NOE )=7.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1842.317 E(kin)=7106.078 temperature=497.591 | | Etotal =-8948.394 grad(E)=34.741 E(BOND)=2241.865 E(ANGL)=1981.623 | | E(DIHE)=1500.243 E(IMPR)=247.102 E(VDW )=367.480 E(ELEC)=-15337.230 | | E(HARM)=0.000 E(CDIH)=17.859 E(NCS )=0.000 E(NOE )=32.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.262 E(kin)=7137.864 temperature=499.817 | | Etotal =-8973.126 grad(E)=34.960 E(BOND)=2236.313 E(ANGL)=1994.193 | | E(DIHE)=1496.462 E(IMPR)=242.625 E(VDW )=353.408 E(ELEC)=-15341.280 | | E(HARM)=0.000 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=30.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.096 E(kin)=34.612 temperature=2.424 | | Etotal =34.270 grad(E)=0.227 E(BOND)=28.514 E(ANGL)=35.799 | | E(DIHE)=8.012 E(IMPR)=5.777 E(VDW )=29.005 E(ELEC)=54.844 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=3.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1236.531 E(kin)=7150.074 temperature=500.672 | | Etotal =-8386.604 grad(E)=35.719 E(BOND)=2320.380 E(ANGL)=2009.606 | | E(DIHE)=1554.006 E(IMPR)=230.478 E(VDW )=450.821 E(ELEC)=-15001.103 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=33.424 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=519.347 E(kin)=51.143 temperature=3.581 | | Etotal =518.883 grad(E)=0.770 E(BOND)=91.875 E(ANGL)=50.113 | | E(DIHE)=71.471 E(IMPR)=15.401 E(VDW )=89.571 E(ELEC)=357.916 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=7.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 562148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1990.561 E(kin)=7151.232 temperature=500.753 | | Etotal =-9141.793 grad(E)=34.487 E(BOND)=2171.585 E(ANGL)=1986.458 | | E(DIHE)=1472.864 E(IMPR)=247.219 E(VDW )=359.992 E(ELEC)=-15421.389 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=29.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1914.290 E(kin)=7159.649 temperature=501.343 | | Etotal =-9073.939 grad(E)=34.858 E(BOND)=2224.396 E(ANGL)=1985.325 | | E(DIHE)=1483.795 E(IMPR)=241.904 E(VDW )=341.543 E(ELEC)=-15397.653 | | E(HARM)=0.000 E(CDIH)=16.835 E(NCS )=0.000 E(NOE )=29.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.550 E(kin)=58.085 temperature=4.067 | | Etotal =86.033 grad(E)=0.423 E(BOND)=42.319 E(ANGL)=40.753 | | E(DIHE)=7.789 E(IMPR)=6.702 E(VDW )=17.986 E(ELEC)=39.867 | | E(HARM)=0.000 E(CDIH)=5.392 E(NCS )=0.000 E(NOE )=7.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1270.419 E(kin)=7150.553 temperature=500.706 | | Etotal =-8420.971 grad(E)=35.676 E(BOND)=2315.580 E(ANGL)=2008.392 | | E(DIHE)=1550.495 E(IMPR)=231.050 E(VDW )=445.357 E(ELEC)=-15020.931 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=33.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=527.531 E(kin)=51.554 temperature=3.610 | | Etotal =527.814 grad(E)=0.779 E(BOND)=92.445 E(ANGL)=49.967 | | E(DIHE)=71.343 E(IMPR)=15.290 E(VDW )=90.583 E(ELEC)=359.510 | | E(HARM)=0.000 E(CDIH)=5.051 E(NCS )=0.000 E(NOE )=7.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566179 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1771.733 E(kin)=7157.546 temperature=501.195 | | Etotal =-8929.279 grad(E)=34.962 E(BOND)=2218.321 E(ANGL)=1971.768 | | E(DIHE)=1502.509 E(IMPR)=233.026 E(VDW )=316.023 E(ELEC)=-15204.270 | | E(HARM)=0.000 E(CDIH)=13.252 E(NCS )=0.000 E(NOE )=20.092 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1889.188 E(kin)=7115.302 temperature=498.237 | | Etotal =-9004.491 grad(E)=34.880 E(BOND)=2223.171 E(ANGL)=1970.398 | | E(DIHE)=1493.122 E(IMPR)=245.060 E(VDW )=363.836 E(ELEC)=-15343.126 | | E(HARM)=0.000 E(CDIH)=15.847 E(NCS )=0.000 E(NOE )=27.202 | | 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)=70.955 E(kin)=41.489 temperature=2.905 | | Etotal =80.986 grad(E)=0.253 E(BOND)=32.145 E(ANGL)=30.780 | | E(DIHE)=12.935 E(IMPR)=4.992 E(VDW )=25.352 E(ELEC)=94.267 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=6.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1299.884 E(kin)=7148.874 temperature=500.588 | | Etotal =-8448.758 grad(E)=35.638 E(BOND)=2311.180 E(ANGL)=2006.583 | | E(DIHE)=1547.763 E(IMPR)=231.717 E(VDW )=441.475 E(ELEC)=-15036.273 | | E(HARM)=0.000 E(CDIH)=15.836 E(NCS )=0.000 E(NOE )=32.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=531.640 E(kin)=51.668 temperature=3.618 | | Etotal =530.166 grad(E)=0.781 E(BOND)=92.605 E(ANGL)=49.884 | | E(DIHE)=70.744 E(IMPR)=15.255 E(VDW )=90.258 E(ELEC)=358.084 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=7.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1930.060 E(kin)=7234.213 temperature=506.564 | | Etotal =-9164.273 grad(E)=33.994 E(BOND)=2117.538 E(ANGL)=1952.135 | | E(DIHE)=1480.717 E(IMPR)=233.993 E(VDW )=233.958 E(ELEC)=-15224.188 | | E(HARM)=0.000 E(CDIH)=10.098 E(NCS )=0.000 E(NOE )=31.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1840.866 E(kin)=7159.505 temperature=501.333 | | Etotal =-9000.371 grad(E)=34.857 E(BOND)=2212.866 E(ANGL)=1962.841 | | E(DIHE)=1480.975 E(IMPR)=244.420 E(VDW )=278.186 E(ELEC)=-15226.926 | | E(HARM)=0.000 E(CDIH)=16.413 E(NCS )=0.000 E(NOE )=30.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.643 E(kin)=45.192 temperature=3.165 | | Etotal =63.362 grad(E)=0.401 E(BOND)=42.995 E(ANGL)=33.381 | | E(DIHE)=10.676 E(IMPR)=6.136 E(VDW )=28.203 E(ELEC)=32.556 | | E(HARM)=0.000 E(CDIH)=3.152 E(NCS )=0.000 E(NOE )=5.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1324.474 E(kin)=7149.357 temperature=500.622 | | Etotal =-8473.831 grad(E)=35.603 E(BOND)=2306.711 E(ANGL)=2004.595 | | E(DIHE)=1544.727 E(IMPR)=232.294 E(VDW )=434.053 E(ELEC)=-15044.939 | | E(HARM)=0.000 E(CDIH)=15.863 E(NCS )=0.000 E(NOE )=32.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=531.560 E(kin)=51.439 temperature=3.602 | | Etotal =530.740 grad(E)=0.785 E(BOND)=93.216 E(ANGL)=50.090 | | E(DIHE)=70.541 E(IMPR)=15.194 E(VDW )=94.706 E(ELEC)=352.166 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=7.094 | | 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 566727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1885.928 E(kin)=7218.330 temperature=505.452 | | Etotal =-9104.258 grad(E)=34.421 E(BOND)=2191.567 E(ANGL)=1946.983 | | E(DIHE)=1517.500 E(IMPR)=236.270 E(VDW )=205.638 E(ELEC)=-15261.286 | | E(HARM)=0.000 E(CDIH)=27.574 E(NCS )=0.000 E(NOE )=31.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1839.823 E(kin)=7135.570 temperature=499.657 | | Etotal =-8975.393 grad(E)=34.885 E(BOND)=2213.298 E(ANGL)=1964.809 | | E(DIHE)=1490.895 E(IMPR)=231.332 E(VDW )=256.103 E(ELEC)=-15174.676 | | E(HARM)=0.000 E(CDIH)=16.493 E(NCS )=0.000 E(NOE )=26.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.345 E(kin)=49.414 temperature=3.460 | | Etotal =60.711 grad(E)=0.373 E(BOND)=29.168 E(ANGL)=32.824 | | E(DIHE)=8.968 E(IMPR)=5.877 E(VDW )=27.124 E(ELEC)=37.058 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=5.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1346.880 E(kin)=7148.758 temperature=500.580 | | Etotal =-8495.638 grad(E)=35.571 E(BOND)=2302.650 E(ANGL)=2002.865 | | E(DIHE)=1542.387 E(IMPR)=232.252 E(VDW )=426.316 E(ELEC)=-15050.580 | | E(HARM)=0.000 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=32.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=530.485 E(kin)=51.430 temperature=3.601 | | Etotal =529.207 grad(E)=0.785 E(BOND)=93.335 E(ANGL)=50.126 | | E(DIHE)=69.883 E(IMPR)=14.912 E(VDW )=99.640 E(ELEC)=345.526 | | E(HARM)=0.000 E(CDIH)=4.932 E(NCS )=0.000 E(NOE )=7.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1904.261 E(kin)=7105.799 temperature=497.572 | | Etotal =-9010.060 grad(E)=35.164 E(BOND)=2250.432 E(ANGL)=2001.050 | | E(DIHE)=1480.141 E(IMPR)=219.368 E(VDW )=195.002 E(ELEC)=-15198.139 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=31.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.695 E(kin)=7141.817 temperature=500.094 | | Etotal =-9023.511 grad(E)=34.836 E(BOND)=2201.346 E(ANGL)=1973.171 | | E(DIHE)=1494.101 E(IMPR)=235.256 E(VDW )=156.251 E(ELEC)=-15126.255 | | E(HARM)=0.000 E(CDIH)=14.887 E(NCS )=0.000 E(NOE )=27.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.904 E(kin)=37.129 temperature=2.600 | | Etotal =43.882 grad(E)=0.275 E(BOND)=28.405 E(ANGL)=27.184 | | E(DIHE)=9.065 E(IMPR)=11.924 E(VDW )=44.141 E(ELEC)=62.321 | | E(HARM)=0.000 E(CDIH)=3.625 E(NCS )=0.000 E(NOE )=3.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1369.164 E(kin)=7148.469 temperature=500.560 | | Etotal =-8517.633 grad(E)=35.541 E(BOND)=2298.429 E(ANGL)=2001.627 | | E(DIHE)=1540.375 E(IMPR)=232.378 E(VDW )=415.064 E(ELEC)=-15053.733 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=32.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=530.222 E(kin)=50.933 temperature=3.566 | | Etotal =528.770 grad(E)=0.785 E(BOND)=93.765 E(ANGL)=49.738 | | E(DIHE)=69.114 E(IMPR)=14.812 E(VDW )=111.839 E(ELEC)=338.828 | | E(HARM)=0.000 E(CDIH)=4.889 E(NCS )=0.000 E(NOE )=7.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1938.826 E(kin)=7146.009 temperature=500.388 | | Etotal =-9084.836 grad(E)=34.564 E(BOND)=2212.710 E(ANGL)=2022.453 | | E(DIHE)=1483.224 E(IMPR)=224.133 E(VDW )=243.192 E(ELEC)=-15311.513 | | E(HARM)=0.000 E(CDIH)=11.210 E(NCS )=0.000 E(NOE )=29.755 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1918.043 E(kin)=7144.268 temperature=500.266 | | Etotal =-9062.311 grad(E)=34.805 E(BOND)=2203.478 E(ANGL)=1982.470 | | E(DIHE)=1468.139 E(IMPR)=223.810 E(VDW )=238.763 E(ELEC)=-15224.979 | | E(HARM)=0.000 E(CDIH)=15.884 E(NCS )=0.000 E(NOE )=30.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.791 E(kin)=45.796 temperature=3.207 | | Etotal =49.752 grad(E)=0.238 E(BOND)=35.156 E(ANGL)=39.661 | | E(DIHE)=10.853 E(IMPR)=3.739 E(VDW )=29.282 E(ELEC)=30.659 | | E(HARM)=0.000 E(CDIH)=5.675 E(NCS )=0.000 E(NOE )=3.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1391.119 E(kin)=7148.301 temperature=500.548 | | Etotal =-8539.420 grad(E)=35.511 E(BOND)=2294.631 E(ANGL)=2000.861 | | E(DIHE)=1537.485 E(IMPR)=232.035 E(VDW )=408.012 E(ELEC)=-15060.583 | | E(HARM)=0.000 E(CDIH)=15.850 E(NCS )=0.000 E(NOE )=32.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=530.556 E(kin)=50.744 temperature=3.553 | | Etotal =529.060 grad(E)=0.784 E(BOND)=93.999 E(ANGL)=49.517 | | E(DIHE)=69.215 E(IMPR)=14.628 E(VDW )=115.046 E(ELEC)=333.730 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=7.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570641 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1937.606 E(kin)=7080.537 temperature=495.803 | | Etotal =-9018.142 grad(E)=34.970 E(BOND)=2272.739 E(ANGL)=2018.023 | | E(DIHE)=1500.071 E(IMPR)=234.184 E(VDW )=248.828 E(ELEC)=-15333.147 | | E(HARM)=0.000 E(CDIH)=7.521 E(NCS )=0.000 E(NOE )=33.640 | | 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)=-1875.762 E(kin)=7139.250 temperature=499.914 | | Etotal =-9015.011 grad(E)=34.985 E(BOND)=2217.496 E(ANGL)=1997.383 | | E(DIHE)=1481.758 E(IMPR)=228.042 E(VDW )=267.394 E(ELEC)=-15252.368 | | E(HARM)=0.000 E(CDIH)=13.422 E(NCS )=0.000 E(NOE )=31.861 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.546 E(kin)=49.396 temperature=3.459 | | Etotal =61.613 grad(E)=0.219 E(BOND)=32.734 E(ANGL)=33.904 | | E(DIHE)=7.613 E(IMPR)=4.762 E(VDW )=31.362 E(ELEC)=44.242 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=4.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1409.760 E(kin)=7147.953 temperature=500.524 | | Etotal =-8557.712 grad(E)=35.491 E(BOND)=2291.664 E(ANGL)=2000.727 | | E(DIHE)=1535.342 E(IMPR)=231.881 E(VDW )=402.603 E(ELEC)=-15067.959 | | E(HARM)=0.000 E(CDIH)=15.756 E(NCS )=0.000 E(NOE )=32.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=528.611 E(kin)=50.723 temperature=3.552 | | Etotal =526.925 grad(E)=0.776 E(BOND)=93.580 E(ANGL)=49.013 | | E(DIHE)=68.728 E(IMPR)=14.395 E(VDW )=116.171 E(ELEC)=329.435 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=6.949 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571160 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1828.573 E(kin)=7127.535 temperature=499.094 | | Etotal =-8956.107 grad(E)=34.994 E(BOND)=2272.319 E(ANGL)=1999.301 | | E(DIHE)=1475.557 E(IMPR)=236.988 E(VDW )=360.797 E(ELEC)=-15348.472 | | E(HARM)=0.000 E(CDIH)=13.783 E(NCS )=0.000 E(NOE )=33.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.895 E(kin)=7128.524 temperature=499.163 | | Etotal =-9007.419 grad(E)=34.983 E(BOND)=2226.476 E(ANGL)=1983.192 | | E(DIHE)=1469.808 E(IMPR)=226.063 E(VDW )=290.341 E(ELEC)=-15246.920 | | E(HARM)=0.000 E(CDIH)=12.487 E(NCS )=0.000 E(NOE )=31.133 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.640 E(kin)=43.523 temperature=3.048 | | Etotal =65.063 grad(E)=0.294 E(BOND)=34.612 E(ANGL)=39.978 | | E(DIHE)=16.563 E(IMPR)=4.550 E(VDW )=33.313 E(ELEC)=53.968 | | E(HARM)=0.000 E(CDIH)=5.135 E(NCS )=0.000 E(NOE )=3.138 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-1427.135 E(kin)=7147.233 temperature=500.473 | | Etotal =-8574.368 grad(E)=35.472 E(BOND)=2289.250 E(ANGL)=2000.078 | | E(DIHE)=1532.915 E(IMPR)=231.666 E(VDW )=398.445 E(ELEC)=-15074.588 | | E(HARM)=0.000 E(CDIH)=15.635 E(NCS )=0.000 E(NOE )=32.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=526.327 E(kin)=50.608 temperature=3.544 | | Etotal =524.153 grad(E)=0.770 E(BOND)=92.891 E(ANGL)=48.821 | | E(DIHE)=68.643 E(IMPR)=14.196 E(VDW )=116.131 E(ELEC)=325.205 | | E(HARM)=0.000 E(CDIH)=4.983 E(NCS )=0.000 E(NOE )=6.849 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571024 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1798.583 E(kin)=7083.732 temperature=496.027 | | Etotal =-8882.315 grad(E)=35.340 E(BOND)=2248.530 E(ANGL)=1963.934 | | E(DIHE)=1466.124 E(IMPR)=254.863 E(VDW )=209.394 E(ELEC)=-15074.406 | | E(HARM)=0.000 E(CDIH)=17.052 E(NCS )=0.000 E(NOE )=32.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.254 E(kin)=7135.885 temperature=499.679 | | Etotal =-8982.139 grad(E)=35.026 E(BOND)=2238.262 E(ANGL)=1981.482 | | E(DIHE)=1472.949 E(IMPR)=240.428 E(VDW )=272.232 E(ELEC)=-15238.944 | | E(HARM)=0.000 E(CDIH)=12.779 E(NCS )=0.000 E(NOE )=38.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.792 E(kin)=50.540 temperature=3.539 | | Etotal =58.683 grad(E)=0.358 E(BOND)=38.112 E(ANGL)=39.781 | | E(DIHE)=5.685 E(IMPR)=9.817 E(VDW )=61.203 E(ELEC)=80.347 | | E(HARM)=0.000 E(CDIH)=3.196 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1442.103 E(kin)=7146.828 temperature=500.445 | | Etotal =-8588.931 grad(E)=35.456 E(BOND)=2287.429 E(ANGL)=1999.414 | | E(DIHE)=1530.773 E(IMPR)=231.979 E(VDW )=393.938 E(ELEC)=-15080.457 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=32.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=522.687 E(kin)=50.649 temperature=3.547 | | Etotal =520.359 grad(E)=0.763 E(BOND)=91.989 E(ANGL)=48.650 | | E(DIHE)=68.327 E(IMPR)=14.156 E(VDW )=116.992 E(ELEC)=321.157 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=6.884 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1794.011 E(kin)=7106.895 temperature=497.649 | | Etotal =-8900.906 grad(E)=35.651 E(BOND)=2296.957 E(ANGL)=1975.703 | | E(DIHE)=1440.094 E(IMPR)=230.152 E(VDW )=203.882 E(ELEC)=-15096.174 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=31.794 | | 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)=-1759.499 E(kin)=7142.572 temperature=500.147 | | Etotal =-8902.071 grad(E)=35.173 E(BOND)=2241.875 E(ANGL)=1982.561 | | E(DIHE)=1450.902 E(IMPR)=238.778 E(VDW )=169.731 E(ELEC)=-15031.998 | | E(HARM)=0.000 E(CDIH)=14.446 E(NCS )=0.000 E(NOE )=31.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.800 E(kin)=47.940 temperature=3.357 | | Etotal =54.135 grad(E)=0.356 E(BOND)=39.244 E(ANGL)=34.846 | | E(DIHE)=9.113 E(IMPR)=11.717 E(VDW )=38.221 E(ELEC)=47.007 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=5.812 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1453.048 E(kin)=7146.681 temperature=500.435 | | Etotal =-8599.729 grad(E)=35.447 E(BOND)=2285.858 E(ANGL)=1998.833 | | E(DIHE)=1528.019 E(IMPR)=232.213 E(VDW )=386.206 E(ELEC)=-15078.786 | | E(HARM)=0.000 E(CDIH)=15.496 E(NCS )=0.000 E(NOE )=32.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=516.872 E(kin)=50.564 temperature=3.541 | | Etotal =514.590 grad(E)=0.755 E(BOND)=91.063 E(ANGL)=48.337 | | E(DIHE)=68.723 E(IMPR)=14.134 E(VDW )=122.226 E(ELEC)=315.816 | | E(HARM)=0.000 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=6.852 | | 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 570492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570737 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1747.509 E(kin)=7124.091 temperature=498.853 | | Etotal =-8871.599 grad(E)=35.094 E(BOND)=2254.337 E(ANGL)=2044.475 | | E(DIHE)=1463.654 E(IMPR)=220.119 E(VDW )=206.953 E(ELEC)=-15112.734 | | E(HARM)=0.000 E(CDIH)=16.224 E(NCS )=0.000 E(NOE )=35.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1813.102 E(kin)=7134.052 temperature=499.550 | | Etotal =-8947.154 grad(E)=35.069 E(BOND)=2236.140 E(ANGL)=1989.799 | | E(DIHE)=1450.510 E(IMPR)=224.420 E(VDW )=220.598 E(ELEC)=-15114.709 | | E(HARM)=0.000 E(CDIH)=12.130 E(NCS )=0.000 E(NOE )=33.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.822 E(kin)=53.002 temperature=3.711 | | Etotal =63.323 grad(E)=0.398 E(BOND)=41.265 E(ANGL)=44.617 | | E(DIHE)=11.169 E(IMPR)=4.314 E(VDW )=20.024 E(ELEC)=31.396 | | E(HARM)=0.000 E(CDIH)=5.278 E(NCS )=0.000 E(NOE )=7.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1465.050 E(kin)=7146.260 temperature=500.405 | | Etotal =-8611.310 grad(E)=35.434 E(BOND)=2284.200 E(ANGL)=1998.532 | | E(DIHE)=1525.435 E(IMPR)=231.953 E(VDW )=380.686 E(ELEC)=-15079.984 | | E(HARM)=0.000 E(CDIH)=15.384 E(NCS )=0.000 E(NOE )=32.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=512.305 E(kin)=50.698 temperature=3.550 | | Etotal =509.901 grad(E)=0.749 E(BOND)=90.291 E(ANGL)=48.245 | | E(DIHE)=69.016 E(IMPR)=13.989 E(VDW )=123.848 E(ELEC)=310.628 | | E(HARM)=0.000 E(CDIH)=4.990 E(NCS )=0.000 E(NOE )=6.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1779.582 E(kin)=7143.213 temperature=500.192 | | Etotal =-8922.795 grad(E)=34.968 E(BOND)=2239.483 E(ANGL)=2020.960 | | E(DIHE)=1449.767 E(IMPR)=222.516 E(VDW )=284.991 E(ELEC)=-15182.950 | | E(HARM)=0.000 E(CDIH)=8.764 E(NCS )=0.000 E(NOE )=33.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.312 E(kin)=7144.470 temperature=500.280 | | Etotal =-8945.782 grad(E)=35.069 E(BOND)=2226.346 E(ANGL)=2011.765 | | E(DIHE)=1462.214 E(IMPR)=222.111 E(VDW )=183.934 E(ELEC)=-15095.410 | | E(HARM)=0.000 E(CDIH)=17.390 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.093 E(kin)=50.961 temperature=3.568 | | Etotal =64.218 grad(E)=0.312 E(BOND)=35.795 E(ANGL)=38.664 | | E(DIHE)=9.511 E(IMPR)=4.672 E(VDW )=59.817 E(ELEC)=40.739 | | E(HARM)=0.000 E(CDIH)=5.023 E(NCS )=0.000 E(NOE )=4.870 | | 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 1550 steps ----------------------------- | E(kin)+E(total)=-1475.897 E(kin)=7146.202 temperature=500.401 | | Etotal =-8622.099 grad(E)=35.422 E(BOND)=2282.334 E(ANGL)=1998.958 | | E(DIHE)=1523.396 E(IMPR)=231.636 E(VDW )=374.339 E(ELEC)=-15080.481 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=32.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=507.535 E(kin)=50.707 temperature=3.551 | | Etotal =505.210 grad(E)=0.742 E(BOND)=89.639 E(ANGL)=48.023 | | E(DIHE)=68.828 E(IMPR)=13.896 E(VDW )=127.151 E(ELEC)=305.676 | | E(HARM)=0.000 E(CDIH)=5.004 E(NCS )=0.000 E(NOE )=6.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1838.854 E(kin)=7188.056 temperature=503.332 | | Etotal =-9026.911 grad(E)=34.800 E(BOND)=2216.948 E(ANGL)=1904.327 | | E(DIHE)=1465.772 E(IMPR)=231.270 E(VDW )=179.737 E(ELEC)=-15059.023 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=26.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1801.450 E(kin)=7149.089 temperature=500.603 | | Etotal =-8950.539 grad(E)=35.046 E(BOND)=2231.495 E(ANGL)=1957.895 | | E(DIHE)=1464.783 E(IMPR)=227.227 E(VDW )=197.252 E(ELEC)=-15071.507 | | E(HARM)=0.000 E(CDIH)=12.565 E(NCS )=0.000 E(NOE )=29.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.109 E(kin)=35.447 temperature=2.482 | | Etotal =42.347 grad(E)=0.333 E(BOND)=31.727 E(ANGL)=29.498 | | E(DIHE)=8.276 E(IMPR)=3.497 E(VDW )=39.983 E(ELEC)=38.716 | | E(HARM)=0.000 E(CDIH)=4.758 E(NCS )=0.000 E(NOE )=4.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1486.071 E(kin)=7146.292 temperature=500.407 | | Etotal =-8632.363 grad(E)=35.410 E(BOND)=2280.745 E(ANGL)=1997.675 | | E(DIHE)=1521.564 E(IMPR)=231.498 E(VDW )=368.805 E(ELEC)=-15080.201 | | E(HARM)=0.000 E(CDIH)=15.358 E(NCS )=0.000 E(NOE )=32.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=502.752 E(kin)=50.303 temperature=3.522 | | Etotal =500.582 grad(E)=0.735 E(BOND)=88.847 E(ANGL)=48.087 | | E(DIHE)=68.523 E(IMPR)=13.713 E(VDW )=129.079 E(ELEC)=300.944 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=6.892 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1732.931 E(kin)=7084.285 temperature=496.065 | | Etotal =-8817.216 grad(E)=35.203 E(BOND)=2237.912 E(ANGL)=2022.411 | | E(DIHE)=1479.638 E(IMPR)=234.379 E(VDW )=215.268 E(ELEC)=-15058.981 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=37.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1839.638 E(kin)=7124.497 temperature=498.881 | | Etotal =-8964.134 grad(E)=35.014 E(BOND)=2230.171 E(ANGL)=1973.845 | | E(DIHE)=1471.673 E(IMPR)=228.998 E(VDW )=142.272 E(ELEC)=-15056.150 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=30.294 | | 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)=39.334 E(kin)=47.609 temperature=3.334 | | Etotal =71.756 grad(E)=0.219 E(BOND)=26.824 E(ANGL)=42.325 | | E(DIHE)=7.706 E(IMPR)=6.534 E(VDW )=31.832 E(ELEC)=21.396 | | E(HARM)=0.000 E(CDIH)=5.363 E(NCS )=0.000 E(NOE )=5.030 | | 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 1650 steps ----------------------------- | E(kin)+E(total)=-1496.785 E(kin)=7145.632 temperature=500.361 | | Etotal =-8642.417 grad(E)=35.398 E(BOND)=2279.213 E(ANGL)=1996.953 | | E(DIHE)=1520.052 E(IMPR)=231.422 E(VDW )=361.941 E(ELEC)=-15079.472 | | E(HARM)=0.000 E(CDIH)=15.340 E(NCS )=0.000 E(NOE )=32.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=498.819 E(kin)=50.362 temperature=3.527 | | Etotal =496.367 grad(E)=0.728 E(BOND)=88.043 E(ANGL)=48.097 | | E(DIHE)=68.029 E(IMPR)=13.558 E(VDW )=133.023 E(ELEC)=296.401 | | E(HARM)=0.000 E(CDIH)=5.033 E(NCS )=0.000 E(NOE )=6.851 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1748.310 E(kin)=7136.314 temperature=499.709 | | Etotal =-8884.625 grad(E)=35.306 E(BOND)=2251.953 E(ANGL)=1964.130 | | E(DIHE)=1500.632 E(IMPR)=235.147 E(VDW )=166.133 E(ELEC)=-15041.591 | | E(HARM)=0.000 E(CDIH)=7.486 E(NCS )=0.000 E(NOE )=31.485 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1705.239 E(kin)=7145.584 temperature=500.358 | | Etotal =-8850.823 grad(E)=35.217 E(BOND)=2250.742 E(ANGL)=1979.499 | | E(DIHE)=1489.633 E(IMPR)=223.944 E(VDW )=201.293 E(ELEC)=-15041.096 | | E(HARM)=0.000 E(CDIH)=14.331 E(NCS )=0.000 E(NOE )=30.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.540 E(kin)=37.896 temperature=2.654 | | Etotal =43.211 grad(E)=0.255 E(BOND)=35.891 E(ANGL)=36.639 | | E(DIHE)=22.098 E(IMPR)=8.093 E(VDW )=18.589 E(ELEC)=27.001 | | E(HARM)=0.000 E(CDIH)=3.725 E(NCS )=0.000 E(NOE )=7.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1502.916 E(kin)=7145.631 temperature=500.361 | | Etotal =-8648.546 grad(E)=35.393 E(BOND)=2278.376 E(ANGL)=1996.440 | | E(DIHE)=1519.158 E(IMPR)=231.202 E(VDW )=357.216 E(ELEC)=-15078.343 | | E(HARM)=0.000 E(CDIH)=15.310 E(NCS )=0.000 E(NOE )=32.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=492.696 E(kin)=50.040 temperature=3.504 | | Etotal =490.335 grad(E)=0.719 E(BOND)=87.090 E(ANGL)=47.890 | | E(DIHE)=67.325 E(IMPR)=13.488 E(VDW )=133.872 E(ELEC)=292.119 | | E(HARM)=0.000 E(CDIH)=5.002 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 | ------------------------------------------------------------------------------- NBONDS: found 574216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1710.873 E(kin)=7108.103 temperature=497.733 | | Etotal =-8818.976 grad(E)=35.713 E(BOND)=2266.592 E(ANGL)=1970.963 | | E(DIHE)=1463.563 E(IMPR)=222.552 E(VDW )=274.225 E(ELEC)=-15047.128 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=21.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1728.503 E(kin)=7135.129 temperature=499.626 | | Etotal =-8863.632 grad(E)=35.182 E(BOND)=2257.891 E(ANGL)=1948.965 | | E(DIHE)=1466.540 E(IMPR)=228.023 E(VDW )=220.767 E(ELEC)=-15024.487 | | E(HARM)=0.000 E(CDIH)=12.335 E(NCS )=0.000 E(NOE )=26.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.155 E(kin)=37.526 temperature=2.628 | | Etotal =38.950 grad(E)=0.229 E(BOND)=38.303 E(ANGL)=35.453 | | E(DIHE)=15.363 E(IMPR)=7.045 E(VDW )=24.433 E(ELEC)=30.219 | | E(HARM)=0.000 E(CDIH)=5.007 E(NCS )=0.000 E(NOE )=3.779 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1509.361 E(kin)=7145.330 temperature=500.340 | | Etotal =-8654.692 grad(E)=35.387 E(BOND)=2277.790 E(ANGL)=1995.083 | | E(DIHE)=1517.654 E(IMPR)=231.112 E(VDW )=353.317 E(ELEC)=-15076.805 | | E(HARM)=0.000 E(CDIH)=15.225 E(NCS )=0.000 E(NOE )=31.931 | | 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 1750 steps ----------------------- | E(kin)+E(total)=487.068 E(kin)=49.757 temperature=3.484 | | Etotal =484.650 grad(E)=0.711 E(BOND)=86.148 E(ANGL)=48.232 | | E(DIHE)=66.983 E(IMPR)=13.358 E(VDW )=133.953 E(ELEC)=288.100 | | E(HARM)=0.000 E(CDIH)=5.027 E(NCS )=0.000 E(NOE )=6.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573434 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1720.037 E(kin)=7189.739 temperature=503.450 | | Etotal =-8909.776 grad(E)=35.251 E(BOND)=2240.001 E(ANGL)=1952.804 | | E(DIHE)=1450.379 E(IMPR)=223.981 E(VDW )=139.741 E(ELEC)=-14980.572 | | E(HARM)=0.000 E(CDIH)=19.347 E(NCS )=0.000 E(NOE )=44.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1702.736 E(kin)=7143.175 temperature=500.189 | | Etotal =-8845.910 grad(E)=35.277 E(BOND)=2258.118 E(ANGL)=1989.032 | | E(DIHE)=1457.144 E(IMPR)=226.699 E(VDW )=230.508 E(ELEC)=-15051.513 | | E(HARM)=0.000 E(CDIH)=16.700 E(NCS )=0.000 E(NOE )=27.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.598 E(kin)=46.326 temperature=3.244 | | Etotal =49.730 grad(E)=0.395 E(BOND)=42.744 E(ANGL)=28.545 | | E(DIHE)=6.731 E(IMPR)=5.075 E(VDW )=63.727 E(ELEC)=58.157 | | E(HARM)=0.000 E(CDIH)=4.074 E(NCS )=0.000 E(NOE )=5.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1514.733 E(kin)=7145.271 temperature=500.336 | | Etotal =-8660.003 grad(E)=35.384 E(BOND)=2277.244 E(ANGL)=1994.915 | | E(DIHE)=1515.974 E(IMPR)=230.989 E(VDW )=349.906 E(ELEC)=-15076.102 | | E(HARM)=0.000 E(CDIH)=15.266 E(NCS )=0.000 E(NOE )=31.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=481.309 E(kin)=49.666 temperature=3.478 | | Etotal =478.976 grad(E)=0.704 E(BOND)=85.303 E(ANGL)=47.806 | | E(DIHE)=66.800 E(IMPR)=13.218 E(VDW )=134.034 E(ELEC)=284.266 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=6.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573145 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573085 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1820.442 E(kin)=7273.340 temperature=509.304 | | Etotal =-9093.782 grad(E)=34.604 E(BOND)=2153.106 E(ANGL)=1942.317 | | E(DIHE)=1484.434 E(IMPR)=216.889 E(VDW )=133.311 E(ELEC)=-15068.976 | | E(HARM)=0.000 E(CDIH)=19.340 E(NCS )=0.000 E(NOE )=25.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1759.202 E(kin)=7153.526 temperature=500.914 | | Etotal =-8912.728 grad(E)=35.257 E(BOND)=2259.829 E(ANGL)=1971.807 | | E(DIHE)=1470.189 E(IMPR)=227.030 E(VDW )=182.906 E(ELEC)=-15066.590 | | E(HARM)=0.000 E(CDIH)=13.618 E(NCS )=0.000 E(NOE )=28.483 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.688 E(kin)=59.441 temperature=4.162 | | Etotal =65.287 grad(E)=0.308 E(BOND)=43.002 E(ANGL)=38.246 | | E(DIHE)=8.894 E(IMPR)=5.878 E(VDW )=47.342 E(ELEC)=72.175 | | E(HARM)=0.000 E(CDIH)=4.184 E(NCS )=0.000 E(NOE )=5.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1521.340 E(kin)=7145.494 temperature=500.351 | | Etotal =-8666.834 grad(E)=35.381 E(BOND)=2276.773 E(ANGL)=1994.291 | | E(DIHE)=1514.736 E(IMPR)=230.882 E(VDW )=345.392 E(ELEC)=-15075.845 | | E(HARM)=0.000 E(CDIH)=15.222 E(NCS )=0.000 E(NOE )=31.715 | | E(COUP)=0.000 E(CARB)=0.000 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)=476.433 E(kin)=49.973 temperature=3.499 | | Etotal =474.354 grad(E)=0.697 E(BOND)=84.486 E(ANGL)=47.720 | | E(DIHE)=66.324 E(IMPR)=13.090 E(VDW )=135.180 E(ELEC)=280.654 | | E(HARM)=0.000 E(CDIH)=4.995 E(NCS )=0.000 E(NOE )=6.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1793.877 E(kin)=7139.903 temperature=499.960 | | Etotal =-8933.780 grad(E)=35.228 E(BOND)=2221.235 E(ANGL)=1974.470 | | E(DIHE)=1484.452 E(IMPR)=230.865 E(VDW )=182.690 E(ELEC)=-15057.425 | | E(HARM)=0.000 E(CDIH)=4.033 E(NCS )=0.000 E(NOE )=25.900 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1795.847 E(kin)=7136.566 temperature=499.726 | | Etotal =-8932.413 grad(E)=35.184 E(BOND)=2246.781 E(ANGL)=1979.755 | | E(DIHE)=1491.845 E(IMPR)=217.518 E(VDW )=196.925 E(ELEC)=-15109.164 | | E(HARM)=0.000 E(CDIH)=15.494 E(NCS )=0.000 E(NOE )=28.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.131 E(kin)=44.503 temperature=3.116 | | Etotal =47.916 grad(E)=0.297 E(BOND)=39.652 E(ANGL)=29.566 | | E(DIHE)=8.445 E(IMPR)=7.160 E(VDW )=49.746 E(ELEC)=46.708 | | E(HARM)=0.000 E(CDIH)=3.884 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1528.564 E(kin)=7145.259 temperature=500.335 | | Etotal =-8673.823 grad(E)=35.375 E(BOND)=2275.984 E(ANGL)=1993.908 | | E(DIHE)=1514.134 E(IMPR)=230.530 E(VDW )=341.485 E(ELEC)=-15076.722 | | E(HARM)=0.000 E(CDIH)=15.229 E(NCS )=0.000 E(NOE )=31.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=472.191 E(kin)=49.858 temperature=3.491 | | Etotal =470.062 grad(E)=0.690 E(BOND)=83.752 E(ANGL)=47.388 | | E(DIHE)=65.563 E(IMPR)=13.144 E(VDW )=135.730 E(ELEC)=277.091 | | E(HARM)=0.000 E(CDIH)=4.970 E(NCS )=0.000 E(NOE )=6.846 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1813.030 E(kin)=7189.397 temperature=503.426 | | Etotal =-9002.427 grad(E)=35.036 E(BOND)=2224.220 E(ANGL)=1922.314 | | E(DIHE)=1487.893 E(IMPR)=227.526 E(VDW )=232.794 E(ELEC)=-15135.266 | | E(HARM)=0.000 E(CDIH)=12.117 E(NCS )=0.000 E(NOE )=25.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1785.622 E(kin)=7143.242 temperature=500.194 | | Etotal =-8928.864 grad(E)=35.167 E(BOND)=2251.410 E(ANGL)=1981.177 | | E(DIHE)=1484.232 E(IMPR)=227.911 E(VDW )=204.905 E(ELEC)=-15123.518 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=31.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.833 E(kin)=44.693 temperature=3.130 | | Etotal =48.792 grad(E)=0.337 E(BOND)=37.003 E(ANGL)=32.460 | | E(DIHE)=7.002 E(IMPR)=5.605 E(VDW )=42.968 E(ELEC)=54.272 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=6.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1535.155 E(kin)=7145.207 temperature=500.331 | | Etotal =-8680.362 grad(E)=35.370 E(BOND)=2275.354 E(ANGL)=1993.582 | | E(DIHE)=1513.367 E(IMPR)=230.463 E(VDW )=337.983 E(ELEC)=-15077.922 | | E(HARM)=0.000 E(CDIH)=15.187 E(NCS )=0.000 E(NOE )=31.623 | | 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 1950 steps ----------------------- | E(kin)+E(total)=467.875 E(kin)=49.733 temperature=3.482 | | Etotal =465.810 grad(E)=0.684 E(BOND)=82.974 E(ANGL)=47.108 | | E(DIHE)=64.899 E(IMPR)=13.012 E(VDW )=135.881 E(ELEC)=273.754 | | E(HARM)=0.000 E(CDIH)=4.981 E(NCS )=0.000 E(NOE )=6.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571754 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1835.224 E(kin)=7142.230 temperature=500.123 | | Etotal =-8977.454 grad(E)=34.764 E(BOND)=2251.650 E(ANGL)=1862.702 | | E(DIHE)=1465.691 E(IMPR)=227.252 E(VDW )=180.648 E(ELEC)=-15008.711 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=31.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1888.975 E(kin)=7141.102 temperature=500.044 | | Etotal =-9030.077 grad(E)=35.071 E(BOND)=2233.956 E(ANGL)=1920.870 | | E(DIHE)=1475.354 E(IMPR)=219.785 E(VDW )=169.157 E(ELEC)=-15092.158 | | E(HARM)=0.000 E(CDIH)=14.321 E(NCS )=0.000 E(NOE )=28.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.519 E(kin)=48.658 temperature=3.407 | | Etotal =58.376 grad(E)=0.316 E(BOND)=39.979 E(ANGL)=33.047 | | E(DIHE)=10.058 E(IMPR)=5.370 E(VDW )=27.895 E(ELEC)=32.732 | | E(HARM)=0.000 E(CDIH)=4.198 E(NCS )=0.000 E(NOE )=5.268 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1544.001 E(kin)=7145.104 temperature=500.324 | | Etotal =-8689.105 grad(E)=35.363 E(BOND)=2274.319 E(ANGL)=1991.764 | | E(DIHE)=1512.417 E(IMPR)=230.196 E(VDW )=333.763 E(ELEC)=-15078.278 | | E(HARM)=0.000 E(CDIH)=15.166 E(NCS )=0.000 E(NOE )=31.549 | | 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 2000 steps ----------------------- | E(kin)+E(total)=465.318 E(kin)=49.710 temperature=3.481 | | Etotal =463.272 grad(E)=0.679 E(BOND)=82.428 E(ANGL)=48.165 | | E(DIHE)=64.376 E(IMPR)=12.984 E(VDW )=136.807 E(ELEC)=270.369 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=6.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4791 SELRPN: 0 atoms have been selected out of 4791 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.01082 -0.03120 -0.00944 ang. mom. [amu A/ps] : -75376.36148 257685.44961 266296.72840 kin. ener. [Kcal/mol] : 0.33778 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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 12511 exclusions, 4287 interactions(1-4) and 8224 GB exclusions NBONDS: found 571758 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)=-730.036 E(kin)=7167.098 temperature=501.864 | | Etotal =-7897.134 grad(E)=34.266 E(BOND)=2209.219 E(ANGL)=1917.425 | | E(DIHE)=2442.819 E(IMPR)=318.152 E(VDW )=180.648 E(ELEC)=-15008.711 | | E(HARM)=0.000 E(CDIH)=11.952 E(NCS )=0.000 E(NOE )=31.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572016 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-953.025 E(kin)=7168.632 temperature=501.972 | | Etotal =-8121.657 grad(E)=35.149 E(BOND)=2348.728 E(ANGL)=1866.914 | | E(DIHE)=2302.906 E(IMPR)=300.418 E(VDW )=171.659 E(ELEC)=-15160.803 | | E(HARM)=0.000 E(CDIH)=12.598 E(NCS )=0.000 E(NOE )=35.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-763.876 E(kin)=7170.215 temperature=502.083 | | Etotal =-7934.091 grad(E)=35.671 E(BOND)=2301.073 E(ANGL)=2015.276 | | E(DIHE)=2342.130 E(IMPR)=289.969 E(VDW )=182.380 E(ELEC)=-15107.757 | | E(HARM)=0.000 E(CDIH)=13.298 E(NCS )=0.000 E(NOE )=29.539 | | 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 50 steps ----------------------- | E(kin)+E(total)=118.430 E(kin)=87.150 temperature=6.103 | | Etotal =156.682 grad(E)=0.631 E(BOND)=45.293 E(ANGL)=62.588 | | E(DIHE)=38.370 E(IMPR)=10.542 E(VDW )=16.562 E(ELEC)=70.052 | | E(HARM)=0.000 E(CDIH)=4.790 E(NCS )=0.000 E(NOE )=3.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571980 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-863.308 E(kin)=7172.575 temperature=502.248 | | Etotal =-8035.882 grad(E)=35.243 E(BOND)=2275.497 E(ANGL)=1997.045 | | E(DIHE)=2299.900 E(IMPR)=275.463 E(VDW )=211.990 E(ELEC)=-15145.541 | | E(HARM)=0.000 E(CDIH)=13.132 E(NCS )=0.000 E(NOE )=36.631 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-892.114 E(kin)=7129.927 temperature=499.261 | | Etotal =-8022.041 grad(E)=35.542 E(BOND)=2278.771 E(ANGL)=2008.170 | | E(DIHE)=2302.153 E(IMPR)=288.242 E(VDW )=165.833 E(ELEC)=-15113.653 | | E(HARM)=0.000 E(CDIH)=12.468 E(NCS )=0.000 E(NOE )=35.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.258 E(kin)=60.378 temperature=4.228 | | Etotal =67.706 grad(E)=0.458 E(BOND)=38.477 E(ANGL)=51.145 | | E(DIHE)=10.119 E(IMPR)=11.929 E(VDW )=28.738 E(ELEC)=49.723 | | E(HARM)=0.000 E(CDIH)=3.994 E(NCS )=0.000 E(NOE )=7.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-827.995 E(kin)=7150.071 temperature=500.672 | | Etotal =-7978.066 grad(E)=35.607 E(BOND)=2289.922 E(ANGL)=2011.723 | | E(DIHE)=2322.142 E(IMPR)=289.106 E(VDW )=174.107 E(ELEC)=-15110.705 | | E(HARM)=0.000 E(CDIH)=12.883 E(NCS )=0.000 E(NOE )=32.757 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.885 E(kin)=77.628 temperature=5.436 | | Etotal =128.454 grad(E)=0.555 E(BOND)=43.478 E(ANGL)=57.264 | | E(DIHE)=34.451 E(IMPR)=11.290 E(VDW )=24.870 E(ELEC)=60.815 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=6.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-854.678 E(kin)=7143.317 temperature=500.199 | | Etotal =-7997.995 grad(E)=35.766 E(BOND)=2311.374 E(ANGL)=1966.584 | | E(DIHE)=2277.296 E(IMPR)=278.932 E(VDW )=252.775 E(ELEC)=-15140.515 | | E(HARM)=0.000 E(CDIH)=15.000 E(NCS )=0.000 E(NOE )=40.557 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-828.451 E(kin)=7140.365 temperature=499.992 | | Etotal =-7968.816 grad(E)=35.695 E(BOND)=2295.035 E(ANGL)=1996.396 | | E(DIHE)=2299.644 E(IMPR)=273.955 E(VDW )=262.154 E(ELEC)=-15141.455 | | E(HARM)=0.000 E(CDIH)=13.755 E(NCS )=0.000 E(NOE )=31.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.885 E(kin)=34.963 temperature=2.448 | | Etotal =36.642 grad(E)=0.219 E(BOND)=30.815 E(ANGL)=35.078 | | E(DIHE)=8.935 E(IMPR)=3.928 E(VDW )=24.487 E(ELEC)=20.530 | | E(HARM)=0.000 E(CDIH)=4.038 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 150 steps ----------------------------- | E(kin)+E(total)=-828.147 E(kin)=7146.836 temperature=500.445 | | Etotal =-7974.983 grad(E)=35.636 E(BOND)=2291.626 E(ANGL)=2006.614 | | E(DIHE)=2314.642 E(IMPR)=284.055 E(VDW )=203.456 E(ELEC)=-15120.955 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=32.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=89.437 E(kin)=66.677 temperature=4.669 | | Etotal =107.084 grad(E)=0.473 E(BOND)=39.781 E(ANGL)=51.463 | | E(DIHE)=30.501 E(IMPR)=11.880 E(VDW )=48.321 E(ELEC)=53.069 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=6.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571358 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-749.528 E(kin)=7105.482 temperature=497.550 | | Etotal =-7855.010 grad(E)=36.098 E(BOND)=2330.390 E(ANGL)=2058.086 | | E(DIHE)=2294.456 E(IMPR)=286.439 E(VDW )=175.845 E(ELEC)=-15039.280 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=31.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-779.711 E(kin)=7127.720 temperature=499.107 | | Etotal =-7907.431 grad(E)=35.704 E(BOND)=2299.132 E(ANGL)=2017.504 | | E(DIHE)=2294.997 E(IMPR)=283.250 E(VDW )=174.678 E(ELEC)=-15019.519 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=29.467 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.746 E(kin)=45.632 temperature=3.195 | | Etotal =57.086 grad(E)=0.232 E(BOND)=27.570 E(ANGL)=37.165 | | E(DIHE)=9.665 E(IMPR)=10.445 E(VDW )=37.692 E(ELEC)=55.479 | | E(HARM)=0.000 E(CDIH)=3.115 E(NCS )=0.000 E(NOE )=4.052 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-816.038 E(kin)=7142.057 temperature=500.111 | | Etotal =-7958.095 grad(E)=35.653 E(BOND)=2293.503 E(ANGL)=2009.337 | | E(DIHE)=2309.731 E(IMPR)=283.854 E(VDW )=196.261 E(ELEC)=-15095.596 | | E(HARM)=0.000 E(CDIH)=13.145 E(NCS )=0.000 E(NOE )=31.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=83.720 E(kin)=62.637 temperature=4.386 | | Etotal =101.343 grad(E)=0.426 E(BOND)=37.249 E(ANGL)=48.517 | | E(DIHE)=28.169 E(IMPR)=11.543 E(VDW )=47.557 E(ELEC)=69.361 | | E(HARM)=0.000 E(CDIH)=4.055 E(NCS )=0.000 E(NOE )=6.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.02033 0.07024 -0.05239 ang. mom. [amu A/ps] : 222561.37467 170727.00395 -80313.56217 kin. ener. [Kcal/mol] : 2.31621 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-974.934 E(kin)=6747.472 temperature=472.481 | | Etotal =-7722.406 grad(E)=35.585 E(BOND)=2285.159 E(ANGL)=2121.345 | | E(DIHE)=2294.456 E(IMPR)=401.015 E(VDW )=175.845 E(ELEC)=-15039.280 | | E(HARM)=0.000 E(CDIH)=7.956 E(NCS )=0.000 E(NOE )=31.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571730 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1392.288 E(kin)=6860.814 temperature=480.417 | | Etotal =-8253.101 grad(E)=34.404 E(BOND)=2137.460 E(ANGL)=1909.984 | | E(DIHE)=2287.644 E(IMPR)=311.909 E(VDW )=130.558 E(ELEC)=-15080.292 | | E(HARM)=0.000 E(CDIH)=22.851 E(NCS )=0.000 E(NOE )=26.784 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1252.747 E(kin)=6836.473 temperature=478.713 | | Etotal =-8089.221 grad(E)=34.826 E(BOND)=2174.234 E(ANGL)=2021.681 | | E(DIHE)=2289.735 E(IMPR)=340.446 E(VDW )=145.793 E(ELEC)=-15103.093 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=29.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.797 E(kin)=71.821 temperature=5.029 | | Etotal =116.432 grad(E)=0.386 E(BOND)=53.775 E(ANGL)=65.852 | | E(DIHE)=5.462 E(IMPR)=22.484 E(VDW )=19.623 E(ELEC)=48.511 | | E(HARM)=0.000 E(CDIH)=3.182 E(NCS )=0.000 E(NOE )=3.592 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572106 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1376.036 E(kin)=6825.382 temperature=477.936 | | Etotal =-8201.418 grad(E)=34.423 E(BOND)=2170.776 E(ANGL)=1955.504 | | E(DIHE)=2285.271 E(IMPR)=303.808 E(VDW )=191.706 E(ELEC)=-15156.220 | | E(HARM)=0.000 E(CDIH)=8.286 E(NCS )=0.000 E(NOE )=39.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1389.089 E(kin)=6780.607 temperature=474.801 | | Etotal =-8169.696 grad(E)=34.684 E(BOND)=2166.668 E(ANGL)=1953.076 | | E(DIHE)=2288.271 E(IMPR)=297.136 E(VDW )=186.541 E(ELEC)=-15113.417 | | E(HARM)=0.000 E(CDIH)=10.816 E(NCS )=0.000 E(NOE )=41.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.544 E(kin)=53.389 temperature=3.738 | | Etotal =54.328 grad(E)=0.231 E(BOND)=46.573 E(ANGL)=33.934 | | E(DIHE)=6.685 E(IMPR)=7.452 E(VDW )=15.706 E(ELEC)=24.421 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=6.846 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1320.918 E(kin)=6808.540 temperature=476.757 | | Etotal =-8129.458 grad(E)=34.755 E(BOND)=2170.451 E(ANGL)=1987.378 | | E(DIHE)=2289.003 E(IMPR)=318.791 E(VDW )=166.167 E(ELEC)=-15108.255 | | E(HARM)=0.000 E(CDIH)=11.864 E(NCS )=0.000 E(NOE )=35.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.872 E(kin)=69.171 temperature=4.844 | | Etotal =99.363 grad(E)=0.326 E(BOND)=50.445 E(ANGL)=62.615 | | E(DIHE)=6.148 E(IMPR)=27.376 E(VDW )=27.036 E(ELEC)=38.749 | | E(HARM)=0.000 E(CDIH)=3.617 E(NCS )=0.000 E(NOE )=8.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1521.304 E(kin)=6887.683 temperature=482.299 | | Etotal =-8408.987 grad(E)=34.184 E(BOND)=2097.556 E(ANGL)=1894.999 | | E(DIHE)=2293.082 E(IMPR)=303.173 E(VDW )=325.000 E(ELEC)=-15360.554 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=30.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1460.158 E(kin)=6802.775 temperature=476.353 | | Etotal =-8262.933 grad(E)=34.589 E(BOND)=2157.588 E(ANGL)=1983.950 | | E(DIHE)=2276.642 E(IMPR)=318.123 E(VDW )=231.354 E(ELEC)=-15282.507 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=38.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.269 E(kin)=47.542 temperature=3.329 | | Etotal =56.225 grad(E)=0.344 E(BOND)=41.108 E(ANGL)=36.277 | | E(DIHE)=9.345 E(IMPR)=11.559 E(VDW )=40.225 E(ELEC)=66.003 | | E(HARM)=0.000 E(CDIH)=3.156 E(NCS )=0.000 E(NOE )=6.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1367.332 E(kin)=6806.618 temperature=476.622 | | Etotal =-8173.950 grad(E)=34.700 E(BOND)=2166.163 E(ANGL)=1986.236 | | E(DIHE)=2284.883 E(IMPR)=318.568 E(VDW )=187.896 E(ELEC)=-15166.339 | | E(HARM)=0.000 E(CDIH)=12.341 E(NCS )=0.000 E(NOE )=36.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.176 E(kin)=62.853 temperature=4.401 | | Etotal =107.679 grad(E)=0.341 E(BOND)=47.922 E(ANGL)=55.272 | | E(DIHE)=9.395 E(IMPR)=23.330 E(VDW )=44.396 E(ELEC)=95.920 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=7.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 572529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572627 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572920 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573036 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1594.486 E(kin)=6748.420 temperature=472.547 | | Etotal =-8342.906 grad(E)=34.437 E(BOND)=2211.240 E(ANGL)=1954.401 | | E(DIHE)=2330.307 E(IMPR)=280.955 E(VDW )=271.399 E(ELEC)=-15441.261 | | E(HARM)=0.000 E(CDIH)=16.824 E(NCS )=0.000 E(NOE )=33.228 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1595.407 E(kin)=6789.024 temperature=475.390 | | Etotal =-8384.431 grad(E)=34.463 E(BOND)=2148.430 E(ANGL)=1951.812 | | E(DIHE)=2307.153 E(IMPR)=302.338 E(VDW )=289.846 E(ELEC)=-15432.769 | | E(HARM)=0.000 E(CDIH)=12.963 E(NCS )=0.000 E(NOE )=35.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.777 E(kin)=51.704 temperature=3.620 | | Etotal =57.134 grad(E)=0.247 E(BOND)=45.054 E(ANGL)=39.083 | | E(DIHE)=21.345 E(IMPR)=10.513 E(VDW )=16.150 E(ELEC)=30.116 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=3.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1424.350 E(kin)=6802.220 temperature=476.314 | | Etotal =-8226.570 grad(E)=34.641 E(BOND)=2161.730 E(ANGL)=1977.630 | | E(DIHE)=2290.450 E(IMPR)=314.511 E(VDW )=213.383 E(ELEC)=-15232.946 | | E(HARM)=0.000 E(CDIH)=12.497 E(NCS )=0.000 E(NOE )=36.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.243 E(kin)=60.739 temperature=4.253 | | Etotal =133.487 grad(E)=0.336 E(BOND)=47.841 E(ANGL)=53.808 | | E(DIHE)=16.526 E(IMPR)=22.028 E(VDW )=59.095 E(ELEC)=142.958 | | E(HARM)=0.000 E(CDIH)=3.852 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.00233 0.02605 -0.00799 ang. mom. [amu A/ps] :-192331.45421 -30754.98814 12107.35312 kin. ener. [Kcal/mol] : 0.21411 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-1758.052 E(kin)=6458.852 temperature=452.270 | | Etotal =-8216.903 grad(E)=34.047 E(BOND)=2170.067 E(ANGL)=2009.195 | | E(DIHE)=2330.307 E(IMPR)=393.337 E(VDW )=271.399 E(ELEC)=-15441.261 | | E(HARM)=0.000 E(CDIH)=16.824 E(NCS )=0.000 E(NOE )=33.228 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573103 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572970 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2187.035 E(kin)=6457.764 temperature=452.194 | | Etotal =-8644.798 grad(E)=33.277 E(BOND)=2104.938 E(ANGL)=1827.948 | | E(DIHE)=2287.731 E(IMPR)=344.342 E(VDW )=129.794 E(ELEC)=-15376.135 | | E(HARM)=0.000 E(CDIH)=13.309 E(NCS )=0.000 E(NOE )=23.275 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2021.274 E(kin)=6478.957 temperature=453.678 | | Etotal =-8500.231 grad(E)=33.691 E(BOND)=2108.132 E(ANGL)=1862.307 | | E(DIHE)=2304.758 E(IMPR)=353.155 E(VDW )=200.921 E(ELEC)=-15377.591 | | E(HARM)=0.000 E(CDIH)=13.156 E(NCS )=0.000 E(NOE )=34.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.880 E(kin)=59.926 temperature=4.196 | | Etotal =121.004 grad(E)=0.369 E(BOND)=43.290 E(ANGL)=47.605 | | E(DIHE)=12.516 E(IMPR)=12.961 E(VDW )=59.734 E(ELEC)=25.223 | | E(HARM)=0.000 E(CDIH)=5.089 E(NCS )=0.000 E(NOE )=6.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572901 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2213.281 E(kin)=6510.502 temperature=455.887 | | Etotal =-8723.783 grad(E)=33.064 E(BOND)=2075.790 E(ANGL)=1750.725 | | E(DIHE)=2294.810 E(IMPR)=328.678 E(VDW )=215.501 E(ELEC)=-15437.415 | | E(HARM)=0.000 E(CDIH)=8.731 E(NCS )=0.000 E(NOE )=39.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2213.646 E(kin)=6430.762 temperature=450.304 | | Etotal =-8644.407 grad(E)=33.475 E(BOND)=2089.151 E(ANGL)=1853.398 | | E(DIHE)=2294.972 E(IMPR)=345.043 E(VDW )=171.574 E(ELEC)=-15444.242 | | E(HARM)=0.000 E(CDIH)=12.346 E(NCS )=0.000 E(NOE )=33.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.441 E(kin)=39.963 temperature=2.798 | | Etotal =46.807 grad(E)=0.260 E(BOND)=31.477 E(ANGL)=44.726 | | E(DIHE)=10.023 E(IMPR)=7.570 E(VDW )=19.911 E(ELEC)=38.566 | | E(HARM)=0.000 E(CDIH)=3.811 E(NCS )=0.000 E(NOE )=4.993 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2117.460 E(kin)=6454.859 temperature=451.991 | | Etotal =-8572.319 grad(E)=33.583 E(BOND)=2098.642 E(ANGL)=1857.852 | | E(DIHE)=2299.865 E(IMPR)=349.099 E(VDW )=186.248 E(ELEC)=-15410.916 | | E(HARM)=0.000 E(CDIH)=12.751 E(NCS )=0.000 E(NOE )=34.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.092 E(kin)=56.345 temperature=3.945 | | Etotal =116.676 grad(E)=0.337 E(BOND)=39.019 E(ANGL)=46.402 | | E(DIHE)=12.349 E(IMPR)=11.362 E(VDW )=46.879 E(ELEC)=46.609 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=6.109 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2317.679 E(kin)=6515.981 temperature=456.271 | | Etotal =-8833.660 grad(E)=32.881 E(BOND)=2058.014 E(ANGL)=1723.116 | | E(DIHE)=2286.176 E(IMPR)=321.272 E(VDW )=331.267 E(ELEC)=-15594.966 | | E(HARM)=0.000 E(CDIH)=15.205 E(NCS )=0.000 E(NOE )=26.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.049 E(kin)=6439.282 temperature=450.900 | | Etotal =-8704.331 grad(E)=33.457 E(BOND)=2096.714 E(ANGL)=1815.842 | | E(DIHE)=2279.131 E(IMPR)=332.636 E(VDW )=309.684 E(ELEC)=-15585.125 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=35.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.239 E(kin)=37.436 temperature=2.621 | | Etotal =51.193 grad(E)=0.221 E(BOND)=30.936 E(ANGL)=34.159 | | E(DIHE)=7.721 E(IMPR)=9.489 E(VDW )=39.100 E(ELEC)=47.239 | | E(HARM)=0.000 E(CDIH)=3.214 E(NCS )=0.000 E(NOE )=6.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2166.656 E(kin)=6449.667 temperature=451.627 | | Etotal =-8616.323 grad(E)=33.541 E(BOND)=2097.999 E(ANGL)=1843.849 | | E(DIHE)=2292.954 E(IMPR)=343.611 E(VDW )=227.393 E(ELEC)=-15468.986 | | E(HARM)=0.000 E(CDIH)=12.171 E(NCS )=0.000 E(NOE )=34.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.901 E(kin)=51.357 temperature=3.596 | | Etotal =117.566 grad(E)=0.309 E(BOND)=36.535 E(ANGL)=47.081 | | E(DIHE)=14.733 E(IMPR)=13.278 E(VDW )=73.216 E(ELEC)=94.532 | | E(HARM)=0.000 E(CDIH)=4.207 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 | ------------------------------------------------------------------------------- NBONDS: found 573868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2432.465 E(kin)=6512.468 temperature=456.025 | | Etotal =-8944.934 grad(E)=32.559 E(BOND)=1971.940 E(ANGL)=1828.891 | | E(DIHE)=2298.410 E(IMPR)=326.636 E(VDW )=232.792 E(ELEC)=-15650.728 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=31.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2382.206 E(kin)=6439.654 temperature=450.926 | | Etotal =-8821.860 grad(E)=33.271 E(BOND)=2076.359 E(ANGL)=1811.310 | | E(DIHE)=2302.261 E(IMPR)=325.245 E(VDW )=302.024 E(ELEC)=-15685.272 | | E(HARM)=0.000 E(CDIH)=13.050 E(NCS )=0.000 E(NOE )=33.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.295 E(kin)=37.167 temperature=2.603 | | Etotal =51.778 grad(E)=0.392 E(BOND)=38.089 E(ANGL)=32.621 | | E(DIHE)=11.374 E(IMPR)=10.381 E(VDW )=28.789 E(ELEC)=38.508 | | E(HARM)=0.000 E(CDIH)=3.487 E(NCS )=0.000 E(NOE )=6.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2220.544 E(kin)=6447.164 temperature=451.452 | | Etotal =-8667.707 grad(E)=33.474 E(BOND)=2092.589 E(ANGL)=1835.714 | | E(DIHE)=2295.281 E(IMPR)=339.020 E(VDW )=246.051 E(ELEC)=-15523.057 | | E(HARM)=0.000 E(CDIH)=12.391 E(NCS )=0.000 E(NOE )=34.304 | | 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 200 steps ----------------------- | E(kin)+E(total)=148.506 E(kin)=48.398 temperature=3.389 | | Etotal =137.687 grad(E)=0.352 E(BOND)=38.100 E(ANGL)=46.119 | | E(DIHE)=14.539 E(IMPR)=14.914 E(VDW )=72.608 E(ELEC)=125.873 | | E(HARM)=0.000 E(CDIH)=4.057 E(NCS )=0.000 E(NOE )=6.399 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.08120 0.04136 -0.03286 ang. mom. [amu A/ps] :-148520.16881-272570.76947 -92379.59263 kin. ener. [Kcal/mol] : 2.68603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-2722.989 E(kin)=6073.898 temperature=425.315 | | Etotal =-8796.887 grad(E)=32.268 E(BOND)=1937.010 E(ANGL)=1881.212 | | E(DIHE)=2298.410 E(IMPR)=457.291 E(VDW )=232.792 E(ELEC)=-15650.728 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=31.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574324 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3002.083 E(kin)=6117.000 temperature=428.333 | | Etotal =-9119.083 grad(E)=32.382 E(BOND)=1935.821 E(ANGL)=1755.242 | | E(DIHE)=2313.977 E(IMPR)=360.587 E(VDW )=252.902 E(ELEC)=-15770.447 | | E(HARM)=0.000 E(CDIH)=10.395 E(NCS )=0.000 E(NOE )=22.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2863.636 E(kin)=6105.890 temperature=427.555 | | Etotal =-8969.526 grad(E)=32.348 E(BOND)=2011.233 E(ANGL)=1768.545 | | E(DIHE)=2301.038 E(IMPR)=381.392 E(VDW )=286.720 E(ELEC)=-15762.972 | | E(HARM)=0.000 E(CDIH)=13.669 E(NCS )=0.000 E(NOE )=30.849 | | 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)=96.237 E(kin)=35.727 temperature=2.502 | | Etotal =101.399 grad(E)=0.257 E(BOND)=39.211 E(ANGL)=34.112 | | E(DIHE)=10.887 E(IMPR)=28.358 E(VDW )=34.271 E(ELEC)=45.241 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3026.270 E(kin)=6141.826 temperature=430.071 | | Etotal =-9168.096 grad(E)=32.159 E(BOND)=1958.974 E(ANGL)=1706.266 | | E(DIHE)=2290.380 E(IMPR)=343.402 E(VDW )=242.302 E(ELEC)=-15767.034 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=41.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3018.655 E(kin)=6072.929 temperature=425.247 | | Etotal =-9091.584 grad(E)=32.118 E(BOND)=1987.651 E(ANGL)=1740.386 | | E(DIHE)=2300.798 E(IMPR)=355.993 E(VDW )=255.955 E(ELEC)=-15777.173 | | E(HARM)=0.000 E(CDIH)=12.535 E(NCS )=0.000 E(NOE )=32.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.657 E(kin)=43.865 temperature=3.072 | | Etotal =49.040 grad(E)=0.203 E(BOND)=29.320 E(ANGL)=32.278 | | E(DIHE)=5.987 E(IMPR)=11.403 E(VDW )=20.018 E(ELEC)=38.684 | | E(HARM)=0.000 E(CDIH)=3.590 E(NCS )=0.000 E(NOE )=6.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2941.146 E(kin)=6089.409 temperature=426.401 | | Etotal =-9030.555 grad(E)=32.233 E(BOND)=1999.442 E(ANGL)=1754.466 | | E(DIHE)=2300.918 E(IMPR)=368.693 E(VDW )=271.338 E(ELEC)=-15770.072 | | E(HARM)=0.000 E(CDIH)=13.102 E(NCS )=0.000 E(NOE )=31.559 | | 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 100 steps ----------------------- | E(kin)+E(total)=104.981 E(kin)=43.265 temperature=3.030 | | Etotal =100.339 grad(E)=0.259 E(BOND)=36.573 E(ANGL)=36.069 | | E(DIHE)=8.786 E(IMPR)=25.068 E(VDW )=32.004 E(ELEC)=42.685 | | E(HARM)=0.000 E(CDIH)=3.381 E(NCS )=0.000 E(NOE )=5.691 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3065.241 E(kin)=6162.828 temperature=431.542 | | Etotal =-9228.069 grad(E)=31.483 E(BOND)=1899.707 E(ANGL)=1695.517 | | E(DIHE)=2309.786 E(IMPR)=375.874 E(VDW )=290.477 E(ELEC)=-15833.029 | | E(HARM)=0.000 E(CDIH)=9.933 E(NCS )=0.000 E(NOE )=23.667 | | 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)=-3044.172 E(kin)=6073.697 temperature=425.301 | | Etotal =-9117.869 grad(E)=32.044 E(BOND)=1974.777 E(ANGL)=1726.945 | | E(DIHE)=2297.062 E(IMPR)=366.213 E(VDW )=268.062 E(ELEC)=-15795.309 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=33.987 | | 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)=16.335 E(kin)=47.082 temperature=3.297 | | Etotal =49.663 grad(E)=0.349 E(BOND)=36.061 E(ANGL)=31.841 | | E(DIHE)=5.934 E(IMPR)=12.825 E(VDW )=11.380 E(ELEC)=28.235 | | E(HARM)=0.000 E(CDIH)=2.573 E(NCS )=0.000 E(NOE )=4.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2975.488 E(kin)=6084.172 temperature=426.034 | | Etotal =-9059.660 grad(E)=32.170 E(BOND)=1991.221 E(ANGL)=1745.292 | | E(DIHE)=2299.633 E(IMPR)=367.866 E(VDW )=270.246 E(ELEC)=-15778.484 | | E(HARM)=0.000 E(CDIH)=12.199 E(NCS )=0.000 E(NOE )=32.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=98.970 E(kin)=45.185 temperature=3.164 | | Etotal =96.064 grad(E)=0.305 E(BOND)=38.215 E(ANGL)=37.062 | | E(DIHE)=8.155 E(IMPR)=21.797 E(VDW )=26.988 E(ELEC)=40.273 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=5.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575430 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3118.286 E(kin)=6109.819 temperature=427.830 | | Etotal =-9228.105 grad(E)=31.682 E(BOND)=1967.330 E(ANGL)=1693.574 | | E(DIHE)=2293.978 E(IMPR)=357.483 E(VDW )=298.288 E(ELEC)=-15875.501 | | E(HARM)=0.000 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=23.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3131.726 E(kin)=6074.934 temperature=425.387 | | Etotal =-9206.660 grad(E)=31.949 E(BOND)=1975.755 E(ANGL)=1705.044 | | E(DIHE)=2294.784 E(IMPR)=356.488 E(VDW )=273.938 E(ELEC)=-15850.155 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=26.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.647 E(kin)=41.284 temperature=2.891 | | Etotal =47.087 grad(E)=0.293 E(BOND)=33.731 E(ANGL)=40.733 | | E(DIHE)=6.437 E(IMPR)=8.745 E(VDW )=19.330 E(ELEC)=39.644 | | E(HARM)=0.000 E(CDIH)=2.580 E(NCS )=0.000 E(NOE )=3.542 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3014.547 E(kin)=6081.863 temperature=425.872 | | Etotal =-9096.410 grad(E)=32.115 E(BOND)=1987.354 E(ANGL)=1735.230 | | E(DIHE)=2298.421 E(IMPR)=365.022 E(VDW )=271.169 E(ELEC)=-15796.402 | | E(HARM)=0.000 E(CDIH)=11.920 E(NCS )=0.000 E(NOE )=30.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.407 E(kin)=44.422 temperature=3.111 | | Etotal =107.365 grad(E)=0.317 E(BOND)=37.744 E(ANGL)=41.818 | | E(DIHE)=8.040 E(IMPR)=19.993 E(VDW )=25.343 E(ELEC)=50.720 | | E(HARM)=0.000 E(CDIH)=3.239 E(NCS )=0.000 E(NOE )=5.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.04526 0.01202 0.00793 ang. mom. [amu A/ps] : 21920.84152 -78848.53825 304310.73407 kin. ener. [Kcal/mol] : 0.64583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-3293.130 E(kin)=5778.597 temperature=404.637 | | Etotal =-9071.728 grad(E)=31.446 E(BOND)=1929.814 E(ANGL)=1744.474 | | E(DIHE)=2293.978 E(IMPR)=500.476 E(VDW )=298.288 E(ELEC)=-15875.501 | | E(HARM)=0.000 E(CDIH)=12.998 E(NCS )=0.000 E(NOE )=23.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3699.482 E(kin)=5755.739 temperature=403.036 | | Etotal =-9455.221 grad(E)=30.931 E(BOND)=1870.158 E(ANGL)=1597.838 | | E(DIHE)=2273.531 E(IMPR)=368.413 E(VDW )=269.231 E(ELEC)=-15872.760 | | E(HARM)=0.000 E(CDIH)=8.914 E(NCS )=0.000 E(NOE )=29.454 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3554.420 E(kin)=5762.211 temperature=403.489 | | Etotal =-9316.631 grad(E)=31.090 E(BOND)=1902.370 E(ANGL)=1630.365 | | E(DIHE)=2295.135 E(IMPR)=384.379 E(VDW )=269.728 E(ELEC)=-15837.703 | | E(HARM)=0.000 E(CDIH)=11.203 E(NCS )=0.000 E(NOE )=27.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.715 E(kin)=45.730 temperature=3.202 | | Etotal =93.178 grad(E)=0.255 E(BOND)=37.466 E(ANGL)=43.914 | | E(DIHE)=9.720 E(IMPR)=28.950 E(VDW )=18.327 E(ELEC)=38.395 | | E(HARM)=0.000 E(CDIH)=2.993 E(NCS )=0.000 E(NOE )=4.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575029 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3791.030 E(kin)=5653.077 temperature=395.847 | | Etotal =-9444.106 grad(E)=30.903 E(BOND)=1865.092 E(ANGL)=1648.826 | | E(DIHE)=2299.358 E(IMPR)=406.971 E(VDW )=304.536 E(ELEC)=-16013.832 | | E(HARM)=0.000 E(CDIH)=10.873 E(NCS )=0.000 E(NOE )=34.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3778.404 E(kin)=5720.649 temperature=400.579 | | Etotal =-9499.053 grad(E)=30.867 E(BOND)=1888.981 E(ANGL)=1617.626 | | E(DIHE)=2284.306 E(IMPR)=361.924 E(VDW )=320.979 E(ELEC)=-16014.585 | | E(HARM)=0.000 E(CDIH)=10.467 E(NCS )=0.000 E(NOE )=31.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.762 E(kin)=41.215 temperature=2.886 | | Etotal =46.177 grad(E)=0.168 E(BOND)=28.325 E(ANGL)=22.610 | | E(DIHE)=10.235 E(IMPR)=14.745 E(VDW )=29.205 E(ELEC)=37.334 | | E(HARM)=0.000 E(CDIH)=3.053 E(NCS )=0.000 E(NOE )=3.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3666.412 E(kin)=5741.430 temperature=402.034 | | Etotal =-9407.842 grad(E)=30.978 E(BOND)=1895.676 E(ANGL)=1623.996 | | E(DIHE)=2289.720 E(IMPR)=373.152 E(VDW )=295.354 E(ELEC)=-15926.144 | | E(HARM)=0.000 E(CDIH)=10.835 E(NCS )=0.000 E(NOE )=29.570 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.492 E(kin)=48.237 temperature=3.378 | | Etotal =117.161 grad(E)=0.243 E(BOND)=33.880 E(ANGL)=35.502 | | E(DIHE)=11.355 E(IMPR)=25.570 E(VDW )=35.370 E(ELEC)=96.207 | | E(HARM)=0.000 E(CDIH)=3.046 E(NCS )=0.000 E(NOE )=4.595 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3914.240 E(kin)=5786.862 temperature=405.216 | | Etotal =-9701.102 grad(E)=30.782 E(BOND)=1838.797 E(ANGL)=1609.532 | | E(DIHE)=2267.653 E(IMPR)=338.312 E(VDW )=355.260 E(ELEC)=-16154.782 | | E(HARM)=0.000 E(CDIH)=16.378 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3852.558 E(kin)=5731.274 temperature=401.323 | | Etotal =-9583.833 grad(E)=30.859 E(BOND)=1889.873 E(ANGL)=1607.168 | | E(DIHE)=2277.726 E(IMPR)=363.625 E(VDW )=337.980 E(ELEC)=-16104.129 | | E(HARM)=0.000 E(CDIH)=13.455 E(NCS )=0.000 E(NOE )=30.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.659 E(kin)=40.824 temperature=2.859 | | Etotal =58.027 grad(E)=0.141 E(BOND)=24.735 E(ANGL)=25.571 | | E(DIHE)=11.556 E(IMPR)=14.240 E(VDW )=8.181 E(ELEC)=37.162 | | E(HARM)=0.000 E(CDIH)=3.857 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3728.461 E(kin)=5738.045 temperature=401.797 | | Etotal =-9466.505 grad(E)=30.939 E(BOND)=1893.741 E(ANGL)=1618.387 | | E(DIHE)=2285.722 E(IMPR)=369.976 E(VDW )=309.562 E(ELEC)=-15985.472 | | E(HARM)=0.000 E(CDIH)=11.708 E(NCS )=0.000 E(NOE )=29.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.280 E(kin)=46.148 temperature=3.231 | | Etotal =130.982 grad(E)=0.222 E(BOND)=31.251 E(ANGL)=33.484 | | E(DIHE)=12.745 E(IMPR)=22.883 E(VDW )=35.498 E(ELEC)=116.921 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=4.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3935.373 E(kin)=5737.893 temperature=401.787 | | Etotal =-9673.266 grad(E)=30.523 E(BOND)=1870.419 E(ANGL)=1675.302 | | E(DIHE)=2277.771 E(IMPR)=331.831 E(VDW )=357.425 E(ELEC)=-16216.437 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=22.030 | | 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)=-3968.233 E(kin)=5713.580 temperature=400.084 | | Etotal =-9681.813 grad(E)=30.706 E(BOND)=1889.354 E(ANGL)=1608.013 | | E(DIHE)=2286.040 E(IMPR)=337.160 E(VDW )=374.129 E(ELEC)=-16223.203 | | E(HARM)=0.000 E(CDIH)=13.440 E(NCS )=0.000 E(NOE )=33.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.066 E(kin)=37.566 temperature=2.630 | | Etotal =45.232 grad(E)=0.212 E(BOND)=30.236 E(ANGL)=21.876 | | E(DIHE)=10.130 E(IMPR)=11.478 E(VDW )=15.660 E(ELEC)=25.595 | | E(HARM)=0.000 E(CDIH)=3.210 E(NCS )=0.000 E(NOE )=6.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3788.404 E(kin)=5731.929 temperature=401.369 | | Etotal =-9520.332 grad(E)=30.881 E(BOND)=1892.645 E(ANGL)=1615.793 | | E(DIHE)=2285.802 E(IMPR)=361.772 E(VDW )=325.704 E(ELEC)=-16044.905 | | E(HARM)=0.000 E(CDIH)=12.141 E(NCS )=0.000 E(NOE )=30.715 | | E(COUP)=0.000 E(CARB)=0.000 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)=164.527 E(kin)=45.412 temperature=3.180 | | Etotal =148.562 grad(E)=0.241 E(BOND)=31.059 E(ANGL)=31.316 | | E(DIHE)=12.145 E(IMPR)=25.051 E(VDW )=42.286 E(ELEC)=144.960 | | E(HARM)=0.000 E(CDIH)=3.555 E(NCS )=0.000 E(NOE )=5.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.03129 0.02192 0.03866 ang. mom. [amu A/ps] : -41207.83629 -34487.87834 -5933.82090 kin. ener. [Kcal/mol] : 0.84563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-4083.444 E(kin)=5435.882 temperature=380.639 | | Etotal =-9519.326 grad(E)=30.371 E(BOND)=1835.834 E(ANGL)=1731.095 | | E(DIHE)=2277.771 E(IMPR)=464.564 E(VDW )=357.425 E(ELEC)=-16216.437 | | E(HARM)=0.000 E(CDIH)=8.394 E(NCS )=0.000 E(NOE )=22.030 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4665.206 E(kin)=5477.888 temperature=383.580 | | Etotal =-10143.094 grad(E)=29.340 E(BOND)=1732.583 E(ANGL)=1490.439 | | E(DIHE)=2273.926 E(IMPR)=350.045 E(VDW )=371.699 E(ELEC)=-16401.716 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=29.621 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4405.898 E(kin)=5428.142 temperature=380.097 | | Etotal =-9834.040 grad(E)=30.188 E(BOND)=1820.620 E(ANGL)=1569.736 | | E(DIHE)=2286.516 E(IMPR)=379.551 E(VDW )=361.270 E(ELEC)=-16293.664 | | E(HARM)=0.000 E(CDIH)=10.623 E(NCS )=0.000 E(NOE )=31.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.735 E(kin)=36.417 temperature=2.550 | | Etotal =158.740 grad(E)=0.351 E(BOND)=33.837 E(ANGL)=53.485 | | E(DIHE)=8.865 E(IMPR)=31.256 E(VDW )=20.925 E(ELEC)=72.036 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=2.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4633.338 E(kin)=5369.487 temperature=375.990 | | Etotal =-10002.825 grad(E)=29.807 E(BOND)=1785.712 E(ANGL)=1545.933 | | E(DIHE)=2276.698 E(IMPR)=361.421 E(VDW )=364.937 E(ELEC)=-16377.989 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=29.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4688.643 E(kin)=5348.972 temperature=374.553 | | Etotal =-10037.615 grad(E)=29.787 E(BOND)=1790.862 E(ANGL)=1517.483 | | E(DIHE)=2275.143 E(IMPR)=360.204 E(VDW )=379.470 E(ELEC)=-16403.311 | | E(HARM)=0.000 E(CDIH)=12.454 E(NCS )=0.000 E(NOE )=30.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.927 E(kin)=37.130 temperature=2.600 | | Etotal =47.691 grad(E)=0.279 E(BOND)=33.634 E(ANGL)=24.984 | | E(DIHE)=7.906 E(IMPR)=9.617 E(VDW )=17.199 E(ELEC)=26.824 | | E(HARM)=0.000 E(CDIH)=2.887 E(NCS )=0.000 E(NOE )=3.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4547.270 E(kin)=5388.557 temperature=377.325 | | Etotal =-9935.828 grad(E)=29.987 E(BOND)=1805.741 E(ANGL)=1543.609 | | E(DIHE)=2280.829 E(IMPR)=369.877 E(VDW )=370.370 E(ELEC)=-16348.487 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=30.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=185.445 E(kin)=54.032 temperature=3.783 | | Etotal =155.232 grad(E)=0.375 E(BOND)=36.871 E(ANGL)=49.245 | | E(DIHE)=10.143 E(IMPR)=25.065 E(VDW )=21.205 E(ELEC)=77.201 | | E(HARM)=0.000 E(CDIH)=3.028 E(NCS )=0.000 E(NOE )=3.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4749.693 E(kin)=5327.768 temperature=373.068 | | Etotal =-10077.461 grad(E)=29.833 E(BOND)=1810.728 E(ANGL)=1486.144 | | E(DIHE)=2262.491 E(IMPR)=353.506 E(VDW )=478.818 E(ELEC)=-16509.963 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=27.915 | | 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)=-4680.946 E(kin)=5369.189 temperature=375.969 | | Etotal =-10050.135 grad(E)=29.777 E(BOND)=1798.154 E(ANGL)=1510.743 | | E(DIHE)=2272.311 E(IMPR)=338.640 E(VDW )=413.374 E(ELEC)=-16426.008 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=30.667 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.077 E(kin)=27.998 temperature=1.961 | | Etotal =52.844 grad(E)=0.144 E(BOND)=25.137 E(ANGL)=27.582 | | E(DIHE)=7.487 E(IMPR)=17.004 E(VDW )=37.855 E(ELEC)=51.978 | | E(HARM)=0.000 E(CDIH)=3.552 E(NCS )=0.000 E(NOE )=1.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4591.829 E(kin)=5382.101 temperature=376.873 | | Etotal =-9973.930 grad(E)=29.917 E(BOND)=1803.212 E(ANGL)=1532.654 | | E(DIHE)=2277.990 E(IMPR)=359.465 E(VDW )=384.705 E(ELEC)=-16374.328 | | E(HARM)=0.000 E(CDIH)=11.687 E(NCS )=0.000 E(NOE )=30.685 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.056 E(kin)=47.864 temperature=3.352 | | Etotal =141.064 grad(E)=0.333 E(BOND)=33.612 E(ANGL)=45.938 | | E(DIHE)=10.168 E(IMPR)=27.057 E(VDW )=34.473 E(ELEC)=78.800 | | E(HARM)=0.000 E(CDIH)=3.219 E(NCS )=0.000 E(NOE )=2.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4741.317 E(kin)=5427.458 temperature=380.049 | | Etotal =-10168.775 grad(E)=29.473 E(BOND)=1744.827 E(ANGL)=1524.816 | | E(DIHE)=2272.331 E(IMPR)=390.126 E(VDW )=338.408 E(ELEC)=-16482.849 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=33.363 | | 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)=-4723.187 E(kin)=5356.257 temperature=375.063 | | Etotal =-10079.444 grad(E)=29.729 E(BOND)=1784.545 E(ANGL)=1524.467 | | E(DIHE)=2274.949 E(IMPR)=365.143 E(VDW )=376.786 E(ELEC)=-16448.453 | | E(HARM)=0.000 E(CDIH)=8.829 E(NCS )=0.000 E(NOE )=34.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.642 E(kin)=29.327 temperature=2.054 | | Etotal =31.425 grad(E)=0.143 E(BOND)=27.832 E(ANGL)=29.441 | | E(DIHE)=4.555 E(IMPR)=19.962 E(VDW )=49.041 E(ELEC)=40.949 | | E(HARM)=0.000 E(CDIH)=2.336 E(NCS )=0.000 E(NOE )=3.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4624.668 E(kin)=5375.640 temperature=376.420 | | Etotal =-10000.309 grad(E)=29.870 E(BOND)=1798.545 E(ANGL)=1530.607 | | E(DIHE)=2277.230 E(IMPR)=360.884 E(VDW )=382.725 E(ELEC)=-16392.859 | | E(HARM)=0.000 E(CDIH)=10.972 E(NCS )=0.000 E(NOE )=31.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.847 E(kin)=45.370 temperature=3.177 | | Etotal =131.372 grad(E)=0.308 E(BOND)=33.261 E(ANGL)=42.568 | | E(DIHE)=9.191 E(IMPR)=25.587 E(VDW )=38.786 E(ELEC)=78.144 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.02745 0.01285 -0.03989 ang. mom. [amu A/ps] : 59291.54733 -44313.96522 -23202.21784 kin. ener. [Kcal/mol] : 0.71859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-5007.618 E(kin)=4984.841 temperature=349.055 | | Etotal =-9992.458 grad(E)=29.465 E(BOND)=1714.278 E(ANGL)=1575.631 | | E(DIHE)=2272.331 E(IMPR)=546.176 E(VDW )=338.408 E(ELEC)=-16482.849 | | E(HARM)=0.000 E(CDIH)=10.204 E(NCS )=0.000 E(NOE )=33.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5425.610 E(kin)=5041.375 temperature=353.014 | | Etotal =-10466.985 grad(E)=28.611 E(BOND)=1702.787 E(ANGL)=1418.307 | | E(DIHE)=2284.769 E(IMPR)=354.061 E(VDW )=510.067 E(ELEC)=-16769.783 | | E(HARM)=0.000 E(CDIH)=7.053 E(NCS )=0.000 E(NOE )=25.754 | | 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)=-5289.019 E(kin)=5050.647 temperature=353.663 | | Etotal =-10339.666 grad(E)=28.954 E(BOND)=1707.325 E(ANGL)=1465.774 | | E(DIHE)=2288.879 E(IMPR)=380.246 E(VDW )=384.878 E(ELEC)=-16610.696 | | E(HARM)=0.000 E(CDIH)=10.480 E(NCS )=0.000 E(NOE )=33.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=142.031 E(kin)=49.219 temperature=3.446 | | Etotal =117.613 grad(E)=0.247 E(BOND)=30.942 E(ANGL)=41.494 | | E(DIHE)=6.425 E(IMPR)=42.560 E(VDW )=74.401 E(ELEC)=96.265 | | E(HARM)=0.000 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=9.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582995 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5504.464 E(kin)=5021.338 temperature=351.611 | | Etotal =-10525.801 grad(E)=28.550 E(BOND)=1672.024 E(ANGL)=1450.919 | | E(DIHE)=2287.176 E(IMPR)=333.133 E(VDW )=561.267 E(ELEC)=-16870.889 | | E(HARM)=0.000 E(CDIH)=10.688 E(NCS )=0.000 E(NOE )=29.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5475.144 E(kin)=5007.423 temperature=350.637 | | Etotal =-10482.568 grad(E)=28.705 E(BOND)=1701.683 E(ANGL)=1432.948 | | E(DIHE)=2283.802 E(IMPR)=342.998 E(VDW )=534.056 E(ELEC)=-16820.175 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=31.836 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.999 E(kin)=32.044 temperature=2.244 | | Etotal =42.064 grad(E)=0.151 E(BOND)=26.441 E(ANGL)=26.063 | | E(DIHE)=7.418 E(IMPR)=14.637 E(VDW )=20.622 E(ELEC)=52.182 | | E(HARM)=0.000 E(CDIH)=2.531 E(NCS )=0.000 E(NOE )=4.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5382.082 E(kin)=5029.035 temperature=352.150 | | Etotal =-10411.117 grad(E)=28.830 E(BOND)=1704.504 E(ANGL)=1449.361 | | E(DIHE)=2286.340 E(IMPR)=361.622 E(VDW )=459.467 E(ELEC)=-16715.435 | | E(HARM)=0.000 E(CDIH)=10.382 E(NCS )=0.000 E(NOE )=32.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.894 E(kin)=46.816 temperature=3.278 | | Etotal =113.606 grad(E)=0.240 E(BOND)=28.918 E(ANGL)=38.339 | | E(DIHE)=7.389 E(IMPR)=36.874 E(VDW )=92.434 E(ELEC)=130.251 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=7.423 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 583786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5583.944 E(kin)=5010.446 temperature=350.848 | | Etotal =-10594.390 grad(E)=28.584 E(BOND)=1667.047 E(ANGL)=1402.592 | | E(DIHE)=2282.490 E(IMPR)=325.620 E(VDW )=466.216 E(ELEC)=-16792.119 | | E(HARM)=0.000 E(CDIH)=10.612 E(NCS )=0.000 E(NOE )=43.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5538.203 E(kin)=5008.054 temperature=350.681 | | Etotal =-10546.257 grad(E)=28.597 E(BOND)=1691.070 E(ANGL)=1427.502 | | E(DIHE)=2275.643 E(IMPR)=333.380 E(VDW )=473.686 E(ELEC)=-16790.745 | | E(HARM)=0.000 E(CDIH)=11.748 E(NCS )=0.000 E(NOE )=31.458 | | 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)=46.607 E(kin)=37.838 temperature=2.650 | | Etotal =57.737 grad(E)=0.134 E(BOND)=20.191 E(ANGL)=38.995 | | E(DIHE)=13.305 E(IMPR)=9.714 E(VDW )=59.219 E(ELEC)=42.918 | | E(HARM)=0.000 E(CDIH)=2.604 E(NCS )=0.000 E(NOE )=5.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5434.122 E(kin)=5022.041 temperature=351.660 | | Etotal =-10456.164 grad(E)=28.752 E(BOND)=1700.026 E(ANGL)=1442.075 | | E(DIHE)=2282.775 E(IMPR)=352.208 E(VDW )=464.207 E(ELEC)=-16740.539 | | E(HARM)=0.000 E(CDIH)=10.837 E(NCS )=0.000 E(NOE )=32.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=137.846 E(kin)=45.125 temperature=3.160 | | Etotal =117.362 grad(E)=0.237 E(BOND)=27.083 E(ANGL)=39.912 | | E(DIHE)=10.993 E(IMPR)=33.394 E(VDW )=83.126 E(ELEC)=114.824 | | E(HARM)=0.000 E(CDIH)=3.040 E(NCS )=0.000 E(NOE )=6.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587895 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5682.474 E(kin)=4925.611 temperature=344.908 | | Etotal =-10608.085 grad(E)=28.752 E(BOND)=1735.822 E(ANGL)=1434.297 | | E(DIHE)=2286.520 E(IMPR)=325.390 E(VDW )=462.131 E(ELEC)=-16891.567 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=27.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5583.195 E(kin)=5009.336 temperature=350.771 | | Etotal =-10592.531 grad(E)=28.526 E(BOND)=1686.656 E(ANGL)=1432.893 | | E(DIHE)=2284.148 E(IMPR)=324.964 E(VDW )=509.134 E(ELEC)=-16868.338 | | E(HARM)=0.000 E(CDIH)=9.543 E(NCS )=0.000 E(NOE )=28.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.692 E(kin)=40.989 temperature=2.870 | | Etotal =66.983 grad(E)=0.178 E(BOND)=31.162 E(ANGL)=26.924 | | E(DIHE)=6.096 E(IMPR)=10.334 E(VDW )=25.892 E(ELEC)=56.387 | | E(HARM)=0.000 E(CDIH)=1.491 E(NCS )=0.000 E(NOE )=4.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5471.390 E(kin)=5018.865 temperature=351.438 | | Etotal =-10490.256 grad(E)=28.696 E(BOND)=1696.684 E(ANGL)=1439.779 | | E(DIHE)=2283.118 E(IMPR)=345.397 E(VDW )=475.439 E(ELEC)=-16772.488 | | E(HARM)=0.000 E(CDIH)=10.513 E(NCS )=0.000 E(NOE )=31.303 | | 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 200 steps ----------------------- | E(kin)+E(total)=137.706 E(kin)=44.469 temperature=3.114 | | Etotal =122.224 grad(E)=0.244 E(BOND)=28.747 E(ANGL)=37.306 | | E(DIHE)=10.014 E(IMPR)=31.658 E(VDW )=75.687 E(ELEC)=117.242 | | E(HARM)=0.000 E(CDIH)=2.793 E(NCS )=0.000 E(NOE )=6.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00485 -0.02817 -0.02181 ang. mom. [amu A/ps] : 82839.17040 -76984.00969 234222.95555 kin. ener. [Kcal/mol] : 0.37013 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-5792.046 E(kin)=4670.497 temperature=327.044 | | Etotal =-10462.543 grad(E)=28.779 E(BOND)=1703.653 E(ANGL)=1481.852 | | E(DIHE)=2286.520 E(IMPR)=455.545 E(VDW )=462.131 E(ELEC)=-16891.567 | | E(HARM)=0.000 E(CDIH)=11.350 E(NCS )=0.000 E(NOE )=27.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588899 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6301.614 E(kin)=4635.248 temperature=324.576 | | Etotal =-10936.862 grad(E)=27.881 E(BOND)=1659.382 E(ANGL)=1359.888 | | E(DIHE)=2295.411 E(IMPR)=326.043 E(VDW )=485.357 E(ELEC)=-17108.101 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=36.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6081.234 E(kin)=4702.676 temperature=329.297 | | Etotal =-10783.911 grad(E)=28.329 E(BOND)=1650.410 E(ANGL)=1410.237 | | E(DIHE)=2293.145 E(IMPR)=340.018 E(VDW )=460.874 E(ELEC)=-16983.604 | | E(HARM)=0.000 E(CDIH)=13.337 E(NCS )=0.000 E(NOE )=31.673 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.311 E(kin)=38.587 temperature=2.702 | | Etotal =141.117 grad(E)=0.342 E(BOND)=34.273 E(ANGL)=40.673 | | E(DIHE)=5.346 E(IMPR)=40.583 E(VDW )=17.092 E(ELEC)=62.533 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=4.825 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6432.412 E(kin)=4587.959 temperature=321.264 | | Etotal =-11020.371 grad(E)=28.104 E(BOND)=1666.325 E(ANGL)=1399.353 | | E(DIHE)=2300.855 E(IMPR)=320.180 E(VDW )=586.515 E(ELEC)=-17350.234 | | E(HARM)=0.000 E(CDIH)=11.053 E(NCS )=0.000 E(NOE )=45.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6366.260 E(kin)=4657.359 temperature=326.124 | | Etotal =-11023.619 grad(E)=27.893 E(BOND)=1619.581 E(ANGL)=1374.607 | | E(DIHE)=2283.301 E(IMPR)=331.703 E(VDW )=564.008 E(ELEC)=-17239.998 | | E(HARM)=0.000 E(CDIH)=9.738 E(NCS )=0.000 E(NOE )=33.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.219 E(kin)=31.724 temperature=2.221 | | Etotal =58.410 grad(E)=0.266 E(BOND)=25.774 E(ANGL)=30.817 | | E(DIHE)=9.731 E(IMPR)=12.598 E(VDW )=41.508 E(ELEC)=86.559 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=9.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6223.747 E(kin)=4680.018 temperature=327.711 | | Etotal =-10903.765 grad(E)=28.111 E(BOND)=1634.996 E(ANGL)=1392.422 | | E(DIHE)=2288.223 E(IMPR)=335.860 E(VDW )=512.441 E(ELEC)=-17111.801 | | E(HARM)=0.000 E(CDIH)=11.537 E(NCS )=0.000 E(NOE )=32.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=183.668 E(kin)=41.965 temperature=2.939 | | Etotal =161.332 grad(E)=0.376 E(BOND)=34.016 E(ANGL)=40.242 | | E(DIHE)=9.266 E(IMPR)=30.334 E(VDW )=60.553 E(ELEC)=148.781 | | E(HARM)=0.000 E(CDIH)=3.852 E(NCS )=0.000 E(NOE )=7.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590519 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6413.635 E(kin)=4589.954 temperature=321.404 | | Etotal =-11003.589 grad(E)=28.124 E(BOND)=1654.255 E(ANGL)=1391.389 | | E(DIHE)=2293.029 E(IMPR)=353.308 E(VDW )=556.827 E(ELEC)=-17295.978 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=31.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6429.639 E(kin)=4638.896 temperature=324.831 | | Etotal =-11068.535 grad(E)=27.798 E(BOND)=1614.009 E(ANGL)=1370.220 | | E(DIHE)=2297.118 E(IMPR)=334.018 E(VDW )=563.514 E(ELEC)=-17292.565 | | E(HARM)=0.000 E(CDIH)=9.601 E(NCS )=0.000 E(NOE )=35.549 | | 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)=8.624 E(kin)=28.269 temperature=1.979 | | Etotal =29.688 grad(E)=0.249 E(BOND)=25.524 E(ANGL)=28.349 | | E(DIHE)=7.963 E(IMPR)=18.527 E(VDW )=17.816 E(ELEC)=31.529 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=5.427 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6292.378 E(kin)=4666.311 temperature=326.751 | | Etotal =-10958.688 grad(E)=28.006 E(BOND)=1628.000 E(ANGL)=1385.022 | | E(DIHE)=2291.188 E(IMPR)=335.246 E(VDW )=529.465 E(ELEC)=-17172.056 | | E(HARM)=0.000 E(CDIH)=10.892 E(NCS )=0.000 E(NOE )=33.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.702 E(kin)=42.617 temperature=2.984 | | Etotal =153.879 grad(E)=0.370 E(BOND)=32.961 E(ANGL)=38.171 | | E(DIHE)=9.796 E(IMPR)=26.992 E(VDW )=55.946 E(ELEC)=149.499 | | E(HARM)=0.000 E(CDIH)=3.581 E(NCS )=0.000 E(NOE )=6.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592229 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6402.404 E(kin)=4599.943 temperature=322.103 | | Etotal =-11002.347 grad(E)=28.157 E(BOND)=1682.731 E(ANGL)=1374.480 | | E(DIHE)=2300.969 E(IMPR)=336.828 E(VDW )=543.976 E(ELEC)=-17284.120 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=33.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6410.957 E(kin)=4640.857 temperature=324.968 | | Etotal =-11051.814 grad(E)=27.785 E(BOND)=1615.152 E(ANGL)=1359.812 | | E(DIHE)=2299.755 E(IMPR)=337.313 E(VDW )=513.429 E(ELEC)=-17217.658 | | E(HARM)=0.000 E(CDIH)=10.157 E(NCS )=0.000 E(NOE )=30.228 | | 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)=13.939 E(kin)=29.554 temperature=2.069 | | Etotal =30.606 grad(E)=0.199 E(BOND)=29.134 E(ANGL)=28.289 | | E(DIHE)=5.356 E(IMPR)=8.084 E(VDW )=15.072 E(ELEC)=37.088 | | E(HARM)=0.000 E(CDIH)=2.402 E(NCS )=0.000 E(NOE )=3.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6322.023 E(kin)=4659.947 temperature=326.305 | | Etotal =-10981.970 grad(E)=27.951 E(BOND)=1624.788 E(ANGL)=1378.719 | | E(DIHE)=2293.330 E(IMPR)=335.763 E(VDW )=525.456 E(ELEC)=-17183.456 | | E(HARM)=0.000 E(CDIH)=10.708 E(NCS )=0.000 E(NOE )=32.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.205 E(kin)=41.255 temperature=2.889 | | Etotal =140.069 grad(E)=0.349 E(BOND)=32.526 E(ANGL)=37.577 | | E(DIHE)=9.638 E(IMPR)=23.740 E(VDW )=49.522 E(ELEC)=132.273 | | E(HARM)=0.000 E(CDIH)=3.341 E(NCS )=0.000 E(NOE )=6.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.03509 0.02917 -0.00259 ang. mom. [amu A/ps] : -32969.89479-170580.73207-142480.73905 kin. ener. [Kcal/mol] : 0.59796 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-6514.200 E(kin)=4340.926 temperature=303.966 | | Etotal =-10855.126 grad(E)=28.308 E(BOND)=1652.961 E(ANGL)=1419.989 | | E(DIHE)=2300.969 E(IMPR)=468.310 E(VDW )=543.976 E(ELEC)=-17284.120 | | E(HARM)=0.000 E(CDIH)=9.428 E(NCS )=0.000 E(NOE )=33.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7141.242 E(kin)=4280.915 temperature=299.764 | | Etotal =-11422.158 grad(E)=27.253 E(BOND)=1554.401 E(ANGL)=1277.932 | | E(DIHE)=2282.773 E(IMPR)=329.339 E(VDW )=485.550 E(ELEC)=-17402.663 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=36.094 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6909.477 E(kin)=4359.950 temperature=305.298 | | Etotal =-11269.426 grad(E)=27.315 E(BOND)=1573.004 E(ANGL)=1318.955 | | E(DIHE)=2294.652 E(IMPR)=338.061 E(VDW )=482.189 E(ELEC)=-17319.747 | | E(HARM)=0.000 E(CDIH)=11.843 E(NCS )=0.000 E(NOE )=31.617 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=183.768 E(kin)=42.831 temperature=2.999 | | Etotal =149.721 grad(E)=0.319 E(BOND)=34.546 E(ANGL)=51.259 | | E(DIHE)=9.428 E(IMPR)=31.062 E(VDW )=32.440 E(ELEC)=38.610 | | E(HARM)=0.000 E(CDIH)=4.531 E(NCS )=0.000 E(NOE )=4.582 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594788 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7215.242 E(kin)=4306.440 temperature=301.551 | | Etotal =-11521.682 grad(E)=27.059 E(BOND)=1588.264 E(ANGL)=1294.809 | | E(DIHE)=2282.903 E(IMPR)=284.303 E(VDW )=601.391 E(ELEC)=-17618.147 | | E(HARM)=0.000 E(CDIH)=12.530 E(NCS )=0.000 E(NOE )=32.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7192.718 E(kin)=4294.134 temperature=300.690 | | Etotal =-11486.852 grad(E)=26.892 E(BOND)=1547.828 E(ANGL)=1289.656 | | E(DIHE)=2283.160 E(IMPR)=306.063 E(VDW )=559.920 E(ELEC)=-17516.240 | | E(HARM)=0.000 E(CDIH)=9.273 E(NCS )=0.000 E(NOE )=33.488 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.347 E(kin)=30.582 temperature=2.141 | | Etotal =38.396 grad(E)=0.298 E(BOND)=23.669 E(ANGL)=28.708 | | E(DIHE)=4.661 E(IMPR)=14.714 E(VDW )=33.130 E(ELEC)=57.982 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7051.097 E(kin)=4327.042 temperature=302.994 | | Etotal =-11378.139 grad(E)=27.103 E(BOND)=1560.416 E(ANGL)=1304.306 | | E(DIHE)=2288.906 E(IMPR)=322.062 E(VDW )=521.054 E(ELEC)=-17417.993 | | E(HARM)=0.000 E(CDIH)=10.558 E(NCS )=0.000 E(NOE )=32.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=193.173 E(kin)=49.677 temperature=3.479 | | Etotal =154.155 grad(E)=0.374 E(BOND)=32.176 E(ANGL)=44.050 | | E(DIHE)=9.398 E(IMPR)=29.097 E(VDW )=50.848 E(ELEC)=109.903 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=4.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595546 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598069 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7364.019 E(kin)=4248.506 temperature=297.495 | | Etotal =-11612.525 grad(E)=26.883 E(BOND)=1578.261 E(ANGL)=1264.417 | | E(DIHE)=2277.612 E(IMPR)=310.142 E(VDW )=664.168 E(ELEC)=-17738.543 | | E(HARM)=0.000 E(CDIH)=8.446 E(NCS )=0.000 E(NOE )=22.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7313.699 E(kin)=4300.699 temperature=301.149 | | Etotal =-11614.398 grad(E)=26.735 E(BOND)=1539.918 E(ANGL)=1259.862 | | E(DIHE)=2279.693 E(IMPR)=299.006 E(VDW )=637.163 E(ELEC)=-17673.546 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=32.635 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.502 E(kin)=27.785 temperature=1.946 | | Etotal =44.978 grad(E)=0.186 E(BOND)=28.333 E(ANGL)=26.626 | | E(DIHE)=6.510 E(IMPR)=15.191 E(VDW )=25.425 E(ELEC)=49.558 | | E(HARM)=0.000 E(CDIH)=2.771 E(NCS )=0.000 E(NOE )=5.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7138.631 E(kin)=4318.261 temperature=302.379 | | Etotal =-11456.892 grad(E)=26.981 E(BOND)=1553.583 E(ANGL)=1289.491 | | E(DIHE)=2285.835 E(IMPR)=314.377 E(VDW )=559.757 E(ELEC)=-17503.178 | | E(HARM)=0.000 E(CDIH)=10.662 E(NCS )=0.000 E(NOE )=32.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=202.293 E(kin)=45.351 temperature=3.176 | | Etotal =170.061 grad(E)=0.368 E(BOND)=32.421 E(ANGL)=44.372 | | E(DIHE)=9.585 E(IMPR)=27.559 E(VDW )=70.250 E(ELEC)=152.918 | | E(HARM)=0.000 E(CDIH)=3.474 E(NCS )=0.000 E(NOE )=4.947 | | 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 598760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7391.644 E(kin)=4303.222 temperature=301.326 | | Etotal =-11694.866 grad(E)=26.698 E(BOND)=1545.400 E(ANGL)=1276.727 | | E(DIHE)=2288.395 E(IMPR)=288.748 E(VDW )=628.297 E(ELEC)=-17773.379 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=38.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7380.012 E(kin)=4289.194 temperature=300.344 | | Etotal =-11669.206 grad(E)=26.673 E(BOND)=1540.475 E(ANGL)=1257.821 | | E(DIHE)=2285.563 E(IMPR)=299.178 E(VDW )=657.313 E(ELEC)=-17757.521 | | E(HARM)=0.000 E(CDIH)=12.348 E(NCS )=0.000 E(NOE )=35.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.569 E(kin)=24.831 temperature=1.739 | | Etotal =30.732 grad(E)=0.154 E(BOND)=31.934 E(ANGL)=15.279 | | E(DIHE)=4.856 E(IMPR)=10.483 E(VDW )=25.240 E(ELEC)=41.759 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=4.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7198.977 E(kin)=4310.994 temperature=301.870 | | Etotal =-11509.971 grad(E)=26.904 E(BOND)=1550.306 E(ANGL)=1281.574 | | E(DIHE)=2285.767 E(IMPR)=310.577 E(VDW )=584.146 E(ELEC)=-17566.763 | | E(HARM)=0.000 E(CDIH)=11.084 E(NCS )=0.000 E(NOE )=33.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=204.286 E(kin)=43.071 temperature=3.016 | | Etotal =174.295 grad(E)=0.354 E(BOND)=32.795 E(ANGL)=41.510 | | E(DIHE)=8.649 E(IMPR)=25.306 E(VDW )=75.133 E(ELEC)=173.503 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=5.066 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00220 0.02361 0.05101 ang. mom. [amu A/ps] : -66600.92521 69366.31139 7979.01769 kin. ener. [Kcal/mol] : 0.90573 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-7662.188 E(kin)=3921.112 temperature=274.569 | | Etotal =-11583.300 grad(E)=26.990 E(BOND)=1519.669 E(ANGL)=1319.990 | | E(DIHE)=2288.395 E(IMPR)=382.783 E(VDW )=628.297 E(ELEC)=-17773.379 | | E(HARM)=0.000 E(CDIH)=12.186 E(NCS )=0.000 E(NOE )=38.759 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8015.693 E(kin)=3945.237 temperature=276.259 | | Etotal =-11960.931 grad(E)=26.477 E(BOND)=1505.166 E(ANGL)=1186.484 | | E(DIHE)=2286.747 E(IMPR)=281.511 E(VDW )=602.300 E(ELEC)=-17853.629 | | E(HARM)=0.000 E(CDIH)=6.252 E(NCS )=0.000 E(NOE )=24.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7881.326 E(kin)=3971.335 temperature=278.086 | | Etotal =-11852.660 grad(E)=26.607 E(BOND)=1505.654 E(ANGL)=1217.571 | | E(DIHE)=2289.081 E(IMPR)=300.916 E(VDW )=627.271 E(ELEC)=-17839.631 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=35.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.820 E(kin)=39.207 temperature=2.745 | | Etotal =108.926 grad(E)=0.297 E(BOND)=32.056 E(ANGL)=27.607 | | E(DIHE)=6.027 E(IMPR)=21.074 E(VDW )=11.206 E(ELEC)=62.799 | | E(HARM)=0.000 E(CDIH)=2.186 E(NCS )=0.000 E(NOE )=5.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 600943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8101.861 E(kin)=3951.177 temperature=276.675 | | Etotal =-12053.038 grad(E)=26.243 E(BOND)=1458.347 E(ANGL)=1233.000 | | E(DIHE)=2269.078 E(IMPR)=282.134 E(VDW )=667.881 E(ELEC)=-18008.894 | | E(HARM)=0.000 E(CDIH)=12.457 E(NCS )=0.000 E(NOE )=32.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8073.396 E(kin)=3938.331 temperature=275.775 | | Etotal =-12011.727 grad(E)=26.235 E(BOND)=1479.955 E(ANGL)=1191.440 | | E(DIHE)=2279.994 E(IMPR)=286.976 E(VDW )=673.084 E(ELEC)=-17962.041 | | E(HARM)=0.000 E(CDIH)=9.482 E(NCS )=0.000 E(NOE )=29.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.840 E(kin)=25.958 temperature=1.818 | | Etotal =33.875 grad(E)=0.156 E(BOND)=28.403 E(ANGL)=19.310 | | E(DIHE)=6.020 E(IMPR)=10.290 E(VDW )=31.042 E(ELEC)=69.450 | | E(HARM)=0.000 E(CDIH)=2.585 E(NCS )=0.000 E(NOE )=3.987 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7977.361 E(kin)=3954.833 temperature=276.931 | | Etotal =-11932.194 grad(E)=26.421 E(BOND)=1492.804 E(ANGL)=1204.506 | | E(DIHE)=2284.538 E(IMPR)=293.946 E(VDW )=650.178 E(ELEC)=-17900.836 | | E(HARM)=0.000 E(CDIH)=10.047 E(NCS )=0.000 E(NOE )=32.623 | | 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 100 steps ----------------------- | E(kin)+E(total)=130.609 E(kin)=37.119 temperature=2.599 | | Etotal =113.277 grad(E)=0.301 E(BOND)=32.898 E(ANGL)=27.170 | | E(DIHE)=7.545 E(IMPR)=17.989 E(VDW )=32.700 E(ELEC)=90.164 | | E(HARM)=0.000 E(CDIH)=2.460 E(NCS )=0.000 E(NOE )=5.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601794 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8160.469 E(kin)=3965.211 temperature=277.657 | | Etotal =-12125.681 grad(E)=25.801 E(BOND)=1490.699 E(ANGL)=1143.826 | | E(DIHE)=2277.094 E(IMPR)=271.833 E(VDW )=703.590 E(ELEC)=-18058.395 | | E(HARM)=0.000 E(CDIH)=6.901 E(NCS )=0.000 E(NOE )=38.772 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8148.221 E(kin)=3934.251 temperature=275.490 | | Etotal =-12082.472 grad(E)=26.076 E(BOND)=1479.691 E(ANGL)=1194.196 | | E(DIHE)=2278.560 E(IMPR)=281.582 E(VDW )=643.136 E(ELEC)=-18000.337 | | E(HARM)=0.000 E(CDIH)=8.963 E(NCS )=0.000 E(NOE )=31.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.457 E(kin)=24.703 temperature=1.730 | | Etotal =27.829 grad(E)=0.216 E(BOND)=27.706 E(ANGL)=19.651 | | E(DIHE)=4.641 E(IMPR)=12.554 E(VDW )=31.405 E(ELEC)=42.373 | | E(HARM)=0.000 E(CDIH)=2.254 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8034.314 E(kin)=3947.972 temperature=276.450 | | Etotal =-11982.287 grad(E)=26.306 E(BOND)=1488.433 E(ANGL)=1201.069 | | E(DIHE)=2282.545 E(IMPR)=289.825 E(VDW )=647.831 E(ELEC)=-17934.003 | | E(HARM)=0.000 E(CDIH)=9.686 E(NCS )=0.000 E(NOE )=32.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=134.112 E(kin)=34.873 temperature=2.442 | | Etotal =117.606 grad(E)=0.320 E(BOND)=31.868 E(ANGL)=25.386 | | E(DIHE)=7.285 E(IMPR)=17.385 E(VDW )=32.444 E(ELEC)=90.655 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=5.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8244.783 E(kin)=3956.897 temperature=277.075 | | Etotal =-12201.681 grad(E)=25.620 E(BOND)=1492.757 E(ANGL)=1139.119 | | E(DIHE)=2282.291 E(IMPR)=275.618 E(VDW )=720.739 E(ELEC)=-18164.746 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=38.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8195.820 E(kin)=3937.452 temperature=275.714 | | Etotal =-12133.272 grad(E)=26.020 E(BOND)=1473.918 E(ANGL)=1198.739 | | E(DIHE)=2282.826 E(IMPR)=287.211 E(VDW )=712.968 E(ELEC)=-18130.362 | | E(HARM)=0.000 E(CDIH)=9.232 E(NCS )=0.000 E(NOE )=32.196 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.229 E(kin)=20.811 temperature=1.457 | | Etotal =35.935 grad(E)=0.224 E(BOND)=22.602 E(ANGL)=26.543 | | E(DIHE)=3.746 E(IMPR)=9.646 E(VDW )=20.239 E(ELEC)=49.404 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=6.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8074.691 E(kin)=3945.342 temperature=276.266 | | Etotal =-12020.033 grad(E)=26.234 E(BOND)=1484.804 E(ANGL)=1200.487 | | E(DIHE)=2282.615 E(IMPR)=289.171 E(VDW )=664.115 E(ELEC)=-17983.093 | | E(HARM)=0.000 E(CDIH)=9.572 E(NCS )=0.000 E(NOE )=32.295 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.207 E(kin)=32.266 temperature=2.259 | | Etotal =122.355 grad(E)=0.324 E(BOND)=30.478 E(ANGL)=25.700 | | E(DIHE)=6.582 E(IMPR)=15.850 E(VDW )=41.078 E(ELEC)=118.336 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=5.589 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.03360 0.00909 -0.03518 ang. mom. [amu A/ps] : 27987.50916 -56215.13370 128356.65733 kin. ener. [Kcal/mol] : 0.70119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-8525.268 E(kin)=3570.651 temperature=250.029 | | Etotal =-12095.919 grad(E)=26.103 E(BOND)=1467.445 E(ANGL)=1179.651 | | E(DIHE)=2282.291 E(IMPR)=366.160 E(VDW )=720.739 E(ELEC)=-18164.746 | | E(HARM)=0.000 E(CDIH)=14.317 E(NCS )=0.000 E(NOE )=38.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603691 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8909.663 E(kin)=3578.225 temperature=250.559 | | Etotal =-12487.888 grad(E)=25.124 E(BOND)=1432.689 E(ANGL)=1106.109 | | E(DIHE)=2278.945 E(IMPR)=252.057 E(VDW )=655.312 E(ELEC)=-18249.969 | | E(HARM)=0.000 E(CDIH)=9.514 E(NCS )=0.000 E(NOE )=27.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8760.589 E(kin)=3617.195 temperature=253.288 | | Etotal =-12377.784 grad(E)=25.284 E(BOND)=1422.077 E(ANGL)=1125.209 | | E(DIHE)=2281.041 E(IMPR)=287.015 E(VDW )=655.135 E(ELEC)=-18189.366 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=32.168 | | 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)=122.295 E(kin)=34.189 temperature=2.394 | | Etotal =107.457 grad(E)=0.284 E(BOND)=30.530 E(ANGL)=25.616 | | E(DIHE)=5.606 E(IMPR)=20.699 E(VDW )=33.935 E(ELEC)=38.086 | | E(HARM)=0.000 E(CDIH)=2.720 E(NCS )=0.000 E(NOE )=4.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603983 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9023.636 E(kin)=3553.672 temperature=248.840 | | Etotal =-12577.308 grad(E)=25.046 E(BOND)=1414.314 E(ANGL)=1090.951 | | E(DIHE)=2279.612 E(IMPR)=280.748 E(VDW )=717.725 E(ELEC)=-18401.082 | | E(HARM)=0.000 E(CDIH)=10.599 E(NCS )=0.000 E(NOE )=29.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8974.944 E(kin)=3584.051 temperature=250.967 | | Etotal =-12558.995 grad(E)=24.890 E(BOND)=1400.555 E(ANGL)=1095.292 | | E(DIHE)=2281.842 E(IMPR)=269.746 E(VDW )=653.919 E(ELEC)=-18299.392 | | E(HARM)=0.000 E(CDIH)=8.931 E(NCS )=0.000 E(NOE )=30.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.852 E(kin)=22.877 temperature=1.602 | | Etotal =43.989 grad(E)=0.225 E(BOND)=21.716 E(ANGL)=19.054 | | E(DIHE)=6.441 E(IMPR)=10.807 E(VDW )=28.731 E(ELEC)=56.515 | | E(HARM)=0.000 E(CDIH)=2.284 E(NCS )=0.000 E(NOE )=3.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8867.766 E(kin)=3600.623 temperature=252.128 | | Etotal =-12468.389 grad(E)=25.087 E(BOND)=1411.316 E(ANGL)=1110.250 | | E(DIHE)=2281.441 E(IMPR)=278.381 E(VDW )=654.527 E(ELEC)=-18244.379 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=31.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.711 E(kin)=33.477 temperature=2.344 | | Etotal =122.272 grad(E)=0.323 E(BOND)=28.594 E(ANGL)=27.081 | | E(DIHE)=6.051 E(IMPR)=18.632 E(VDW )=31.447 E(ELEC)=73.135 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=4.410 | | 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 605070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606096 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606638 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9037.940 E(kin)=3586.810 temperature=251.160 | | Etotal =-12624.750 grad(E)=24.690 E(BOND)=1383.690 E(ANGL)=1076.010 | | E(DIHE)=2277.032 E(IMPR)=257.020 E(VDW )=724.389 E(ELEC)=-18385.342 | | E(HARM)=0.000 E(CDIH)=14.214 E(NCS )=0.000 E(NOE )=28.237 | | 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)=-9033.350 E(kin)=3572.270 temperature=250.142 | | Etotal =-12605.620 grad(E)=24.805 E(BOND)=1397.392 E(ANGL)=1082.065 | | E(DIHE)=2282.305 E(IMPR)=260.073 E(VDW )=742.613 E(ELEC)=-18406.547 | | E(HARM)=0.000 E(CDIH)=8.151 E(NCS )=0.000 E(NOE )=28.327 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.600 E(kin)=23.303 temperature=1.632 | | Etotal =28.683 grad(E)=0.256 E(BOND)=21.273 E(ANGL)=21.316 | | E(DIHE)=4.382 E(IMPR)=10.903 E(VDW )=26.628 E(ELEC)=28.639 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8922.961 E(kin)=3591.172 temperature=251.466 | | Etotal =-12514.133 grad(E)=24.993 E(BOND)=1406.675 E(ANGL)=1100.855 | | E(DIHE)=2281.729 E(IMPR)=272.278 E(VDW )=683.889 E(ELEC)=-18298.435 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=30.202 | | 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 150 steps ----------------------- | E(kin)+E(total)=139.269 E(kin)=33.269 temperature=2.330 | | Etotal =120.109 grad(E)=0.331 E(BOND)=27.185 E(ANGL)=28.582 | | E(DIHE)=5.566 E(IMPR)=18.589 E(VDW )=51.185 E(ELEC)=98.404 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=4.028 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9058.567 E(kin)=3592.191 temperature=251.537 | | Etotal =-12650.759 grad(E)=24.664 E(BOND)=1378.026 E(ANGL)=1079.515 | | E(DIHE)=2268.223 E(IMPR)=263.584 E(VDW )=787.778 E(ELEC)=-18472.460 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=33.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9077.653 E(kin)=3572.984 temperature=250.192 | | Etotal =-12650.637 grad(E)=24.747 E(BOND)=1388.642 E(ANGL)=1078.306 | | E(DIHE)=2275.121 E(IMPR)=260.461 E(VDW )=738.399 E(ELEC)=-18435.574 | | E(HARM)=0.000 E(CDIH)=10.176 E(NCS )=0.000 E(NOE )=33.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.828 E(kin)=24.447 temperature=1.712 | | Etotal =29.215 grad(E)=0.224 E(BOND)=24.628 E(ANGL)=16.053 | | E(DIHE)=3.887 E(IMPR)=8.515 E(VDW )=34.943 E(ELEC)=33.546 | | E(HARM)=0.000 E(CDIH)=3.273 E(NCS )=0.000 E(NOE )=2.911 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8961.634 E(kin)=3586.625 temperature=251.148 | | Etotal =-12548.259 grad(E)=24.932 E(BOND)=1402.167 E(ANGL)=1095.218 | | E(DIHE)=2280.077 E(IMPR)=269.324 E(VDW )=697.516 E(ELEC)=-18332.720 | | E(HARM)=0.000 E(CDIH)=9.049 E(NCS )=0.000 E(NOE )=31.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.394 E(kin)=32.273 temperature=2.260 | | Etotal =120.527 grad(E)=0.325 E(BOND)=27.692 E(ANGL)=27.793 | | E(DIHE)=5.933 E(IMPR)=17.421 E(VDW )=53.172 E(ELEC)=105.215 | | E(HARM)=0.000 E(CDIH)=2.782 E(NCS )=0.000 E(NOE )=4.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.01201 0.01043 -0.01314 ang. mom. [amu A/ps] : 10330.36830 -61022.30952 -48897.40262 kin. ener. [Kcal/mol] : 0.12180 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-9340.065 E(kin)=3209.743 temperature=224.757 | | Etotal =-12549.808 grad(E)=25.488 E(BOND)=1356.554 E(ANGL)=1120.345 | | E(DIHE)=2268.223 E(IMPR)=345.177 E(VDW )=787.778 E(ELEC)=-18472.460 | | E(HARM)=0.000 E(CDIH)=10.987 E(NCS )=0.000 E(NOE )=33.587 | | 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 608924 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609271 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9749.890 E(kin)=3259.680 temperature=228.254 | | Etotal =-13009.570 grad(E)=24.084 E(BOND)=1318.557 E(ANGL)=973.965 | | E(DIHE)=2279.604 E(IMPR)=272.910 E(VDW )=751.303 E(ELEC)=-18649.362 | | E(HARM)=0.000 E(CDIH)=11.276 E(NCS )=0.000 E(NOE )=32.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9596.474 E(kin)=3263.704 temperature=228.536 | | Etotal =-12860.178 grad(E)=24.515 E(BOND)=1326.727 E(ANGL)=1030.467 | | E(DIHE)=2278.902 E(IMPR)=274.520 E(VDW )=735.471 E(ELEC)=-18550.890 | | E(HARM)=0.000 E(CDIH)=9.646 E(NCS )=0.000 E(NOE )=34.979 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.573 E(kin)=33.298 temperature=2.332 | | Etotal =96.372 grad(E)=0.269 E(BOND)=24.522 E(ANGL)=28.140 | | E(DIHE)=3.642 E(IMPR)=14.414 E(VDW )=25.190 E(ELEC)=49.538 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=3.492 | | 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 610146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9866.901 E(kin)=3238.082 temperature=226.741 | | Etotal =-13104.983 grad(E)=23.896 E(BOND)=1282.473 E(ANGL)=1023.033 | | E(DIHE)=2266.999 E(IMPR)=237.570 E(VDW )=782.268 E(ELEC)=-18733.384 | | E(HARM)=0.000 E(CDIH)=8.396 E(NCS )=0.000 E(NOE )=27.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9826.305 E(kin)=3227.078 temperature=225.971 | | Etotal =-13053.383 grad(E)=24.035 E(BOND)=1309.967 E(ANGL)=993.801 | | E(DIHE)=2278.399 E(IMPR)=248.809 E(VDW )=803.733 E(ELEC)=-18726.467 | | E(HARM)=0.000 E(CDIH)=9.092 E(NCS )=0.000 E(NOE )=29.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.788 E(kin)=23.785 temperature=1.665 | | Etotal =29.344 grad(E)=0.165 E(BOND)=19.787 E(ANGL)=17.434 | | E(DIHE)=4.966 E(IMPR)=10.841 E(VDW )=17.852 E(ELEC)=32.308 | | E(HARM)=0.000 E(CDIH)=1.945 E(NCS )=0.000 E(NOE )=6.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9711.390 E(kin)=3245.391 temperature=227.253 | | Etotal =-12956.781 grad(E)=24.275 E(BOND)=1318.347 E(ANGL)=1012.134 | | E(DIHE)=2278.650 E(IMPR)=261.664 E(VDW )=769.602 E(ELEC)=-18638.679 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=32.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.289 E(kin)=34.243 temperature=2.398 | | Etotal =120.027 grad(E)=0.328 E(BOND)=23.804 E(ANGL)=29.732 | | E(DIHE)=4.362 E(IMPR)=18.108 E(VDW )=40.516 E(ELEC)=97.241 | | E(HARM)=0.000 E(CDIH)=2.281 E(NCS )=0.000 E(NOE )=5.923 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9881.972 E(kin)=3233.139 temperature=226.395 | | Etotal =-13115.111 grad(E)=23.984 E(BOND)=1295.664 E(ANGL)=994.639 | | E(DIHE)=2275.230 E(IMPR)=251.033 E(VDW )=825.115 E(ELEC)=-18791.579 | | E(HARM)=0.000 E(CDIH)=8.294 E(NCS )=0.000 E(NOE )=26.492 | | 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)=-9883.123 E(kin)=3215.656 temperature=225.171 | | Etotal =-13098.779 grad(E)=23.936 E(BOND)=1302.302 E(ANGL)=988.084 | | E(DIHE)=2273.965 E(IMPR)=252.118 E(VDW )=831.766 E(ELEC)=-18786.622 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=30.851 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.193 E(kin)=17.580 temperature=1.231 | | Etotal =17.985 grad(E)=0.170 E(BOND)=20.864 E(ANGL)=13.785 | | E(DIHE)=3.574 E(IMPR)=11.139 E(VDW )=20.780 E(ELEC)=29.766 | | E(HARM)=0.000 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=3.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9768.634 E(kin)=3235.479 temperature=226.559 | | Etotal =-13004.114 grad(E)=24.162 E(BOND)=1312.999 E(ANGL)=1004.117 | | E(DIHE)=2277.088 E(IMPR)=258.482 E(VDW )=790.323 E(ELEC)=-18687.993 | | E(HARM)=0.000 E(CDIH)=9.165 E(NCS )=0.000 E(NOE )=31.704 | | 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 150 steps ----------------------- | E(kin)+E(total)=142.352 E(kin)=32.882 temperature=2.303 | | Etotal =119.134 grad(E)=0.327 E(BOND)=24.085 E(ANGL)=27.950 | | E(DIHE)=4.671 E(IMPR)=16.740 E(VDW )=45.793 E(ELEC)=107.066 | | E(HARM)=0.000 E(CDIH)=2.131 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9985.171 E(kin)=3213.365 temperature=225.011 | | Etotal =-13198.536 grad(E)=23.843 E(BOND)=1304.179 E(ANGL)=984.984 | | E(DIHE)=2267.720 E(IMPR)=269.765 E(VDW )=819.525 E(ELEC)=-18885.099 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=29.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9951.718 E(kin)=3225.569 temperature=225.865 | | Etotal =-13177.287 grad(E)=23.796 E(BOND)=1298.151 E(ANGL)=968.296 | | E(DIHE)=2278.739 E(IMPR)=258.108 E(VDW )=829.067 E(ELEC)=-18849.712 | | E(HARM)=0.000 E(CDIH)=9.627 E(NCS )=0.000 E(NOE )=30.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.184 E(kin)=21.748 temperature=1.523 | | Etotal =26.545 grad(E)=0.143 E(BOND)=16.610 E(ANGL)=12.936 | | E(DIHE)=8.097 E(IMPR)=8.864 E(VDW )=15.996 E(ELEC)=24.677 | | E(HARM)=0.000 E(CDIH)=2.275 E(NCS )=0.000 E(NOE )=3.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9814.405 E(kin)=3233.002 temperature=226.386 | | Etotal =-13047.407 grad(E)=24.071 E(BOND)=1309.287 E(ANGL)=995.162 | | E(DIHE)=2277.501 E(IMPR)=258.389 E(VDW )=800.009 E(ELEC)=-18728.423 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=31.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=147.154 E(kin)=30.783 temperature=2.156 | | Etotal =128.233 grad(E)=0.332 E(BOND)=23.353 E(ANGL)=29.468 | | E(DIHE)=5.768 E(IMPR)=15.160 E(VDW )=43.797 E(ELEC)=116.847 | | E(HARM)=0.000 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.845 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.02393 0.01536 0.00743 ang. mom. [amu A/ps] : -43976.28429 56427.79384-107581.65783 kin. ener. [Kcal/mol] : 0.24731 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-10305.384 E(kin)=2858.010 temperature=200.127 | | Etotal =-13163.394 grad(E)=24.040 E(BOND)=1281.967 E(ANGL)=1022.947 | | E(DIHE)=2267.720 E(IMPR)=289.157 E(VDW )=819.525 E(ELEC)=-18885.099 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=29.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614644 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10665.255 E(kin)=2843.227 temperature=199.092 | | Etotal =-13508.483 grad(E)=23.099 E(BOND)=1237.932 E(ANGL)=930.761 | | E(DIHE)=2274.384 E(IMPR)=231.407 E(VDW )=806.822 E(ELEC)=-19022.539 | | E(HARM)=0.000 E(CDIH)=12.716 E(NCS )=0.000 E(NOE )=20.034 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10504.328 E(kin)=2899.710 temperature=203.047 | | Etotal =-13404.038 grad(E)=23.263 E(BOND)=1244.429 E(ANGL)=935.833 | | E(DIHE)=2274.928 E(IMPR)=238.273 E(VDW )=820.806 E(ELEC)=-18956.552 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=28.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.903 E(kin)=19.637 temperature=1.375 | | Etotal =96.312 grad(E)=0.243 E(BOND)=22.220 E(ANGL)=29.653 | | E(DIHE)=6.154 E(IMPR)=12.468 E(VDW )=9.370 E(ELEC)=49.580 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=5.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10693.667 E(kin)=2842.663 temperature=199.053 | | Etotal =-13536.329 grad(E)=23.010 E(BOND)=1232.056 E(ANGL)=927.960 | | E(DIHE)=2260.584 E(IMPR)=233.104 E(VDW )=878.647 E(ELEC)=-19102.116 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=27.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10678.709 E(kin)=2859.686 temperature=200.245 | | Etotal =-13538.395 grad(E)=22.895 E(BOND)=1228.563 E(ANGL)=914.168 | | E(DIHE)=2273.323 E(IMPR)=223.048 E(VDW )=879.756 E(ELEC)=-19098.826 | | E(HARM)=0.000 E(CDIH)=8.457 E(NCS )=0.000 E(NOE )=33.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.087 E(kin)=13.799 temperature=0.966 | | Etotal =17.942 grad(E)=0.143 E(BOND)=17.296 E(ANGL)=13.139 | | E(DIHE)=7.844 E(IMPR)=8.713 E(VDW )=26.082 E(ELEC)=38.953 | | E(HARM)=0.000 E(CDIH)=1.668 E(NCS )=0.000 E(NOE )=5.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10591.519 E(kin)=2879.698 temperature=201.646 | | Etotal =-13471.217 grad(E)=23.079 E(BOND)=1236.496 E(ANGL)=925.001 | | E(DIHE)=2274.126 E(IMPR)=230.660 E(VDW )=850.281 E(ELEC)=-19027.689 | | E(HARM)=0.000 E(CDIH)=8.966 E(NCS )=0.000 E(NOE )=30.943 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=114.794 E(kin)=26.239 temperature=1.837 | | Etotal =96.498 grad(E)=0.272 E(BOND)=21.433 E(ANGL)=25.364 | | E(DIHE)=7.095 E(IMPR)=13.177 E(VDW )=35.395 E(ELEC)=83.954 | | E(HARM)=0.000 E(CDIH)=1.825 E(NCS )=0.000 E(NOE )=6.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10739.717 E(kin)=2838.785 temperature=198.781 | | Etotal =-13578.502 grad(E)=22.864 E(BOND)=1239.005 E(ANGL)=920.173 | | E(DIHE)=2277.077 E(IMPR)=230.590 E(VDW )=897.154 E(ELEC)=-19181.808 | | E(HARM)=0.000 E(CDIH)=7.320 E(NCS )=0.000 E(NOE )=31.987 | | 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)=-10728.750 E(kin)=2861.520 temperature=200.373 | | Etotal =-13590.270 grad(E)=22.767 E(BOND)=1221.392 E(ANGL)=910.507 | | E(DIHE)=2270.160 E(IMPR)=218.398 E(VDW )=870.885 E(ELEC)=-19117.085 | | E(HARM)=0.000 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=26.913 | | 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)=14.582 E(kin)=19.394 temperature=1.358 | | Etotal =19.429 grad(E)=0.168 E(BOND)=19.236 E(ANGL)=15.894 | | E(DIHE)=4.355 E(IMPR)=9.572 E(VDW )=18.153 E(ELEC)=26.084 | | E(HARM)=0.000 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=3.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10637.262 E(kin)=2873.639 temperature=201.222 | | Etotal =-13510.901 grad(E)=22.975 E(BOND)=1231.461 E(ANGL)=920.169 | | E(DIHE)=2272.804 E(IMPR)=226.573 E(VDW )=857.149 E(ELEC)=-19057.488 | | E(HARM)=0.000 E(CDIH)=8.831 E(NCS )=0.000 E(NOE )=29.600 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.197 E(kin)=25.648 temperature=1.796 | | Etotal =97.383 grad(E)=0.283 E(BOND)=21.915 E(ANGL)=23.660 | | E(DIHE)=6.586 E(IMPR)=13.406 E(VDW )=32.239 E(ELEC)=81.863 | | E(HARM)=0.000 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=5.856 | | 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 618444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10800.682 E(kin)=2849.583 temperature=199.537 | | Etotal =-13650.266 grad(E)=22.615 E(BOND)=1257.405 E(ANGL)=911.446 | | E(DIHE)=2258.860 E(IMPR)=231.679 E(VDW )=871.668 E(ELEC)=-19222.099 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=36.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10769.944 E(kin)=2863.907 temperature=200.540 | | Etotal =-13633.851 grad(E)=22.647 E(BOND)=1220.026 E(ANGL)=902.622 | | E(DIHE)=2268.562 E(IMPR)=226.708 E(VDW )=857.353 E(ELEC)=-19150.244 | | E(HARM)=0.000 E(CDIH)=7.967 E(NCS )=0.000 E(NOE )=33.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.928 E(kin)=16.012 temperature=1.121 | | Etotal =22.336 grad(E)=0.123 E(BOND)=20.623 E(ANGL)=12.290 | | E(DIHE)=7.929 E(IMPR)=9.522 E(VDW )=28.975 E(ELEC)=34.562 | | E(HARM)=0.000 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=4.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10670.433 E(kin)=2871.206 temperature=201.051 | | Etotal =-13541.639 grad(E)=22.893 E(BOND)=1228.602 E(ANGL)=915.782 | | E(DIHE)=2271.743 E(IMPR)=226.607 E(VDW )=857.200 E(ELEC)=-19080.677 | | E(HARM)=0.000 E(CDIH)=8.615 E(NCS )=0.000 E(NOE )=30.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.725 E(kin)=23.984 temperature=1.679 | | Etotal =100.358 grad(E)=0.290 E(BOND)=22.160 E(ANGL)=22.701 | | E(DIHE)=7.185 E(IMPR)=12.548 E(VDW )=31.455 E(ELEC)=83.294 | | E(HARM)=0.000 E(CDIH)=2.178 E(NCS )=0.000 E(NOE )=5.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00692 0.01084 0.01561 ang. mom. [amu A/ps] : 13677.39873-190136.34681-143011.16480 kin. ener. [Kcal/mol] : 0.11712 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-11182.765 E(kin)=2443.256 temperature=171.085 | | Etotal =-13626.020 grad(E)=22.690 E(BOND)=1237.801 E(ANGL)=946.802 | | E(DIHE)=2258.860 E(IMPR)=240.173 E(VDW )=871.668 E(ELEC)=-19222.099 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=36.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620715 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11510.103 E(kin)=2508.238 temperature=175.635 | | Etotal =-14018.340 grad(E)=21.988 E(BOND)=1184.112 E(ANGL)=843.051 | | E(DIHE)=2267.618 E(IMPR)=208.642 E(VDW )=900.236 E(ELEC)=-19462.231 | | E(HARM)=0.000 E(CDIH)=8.473 E(NCS )=0.000 E(NOE )=31.759 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11362.340 E(kin)=2540.916 temperature=177.923 | | Etotal =-13903.256 grad(E)=21.835 E(BOND)=1167.916 E(ANGL)=856.280 | | E(DIHE)=2264.199 E(IMPR)=209.687 E(VDW )=852.024 E(ELEC)=-19292.095 | | E(HARM)=0.000 E(CDIH)=7.669 E(NCS )=0.000 E(NOE )=31.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=106.661 E(kin)=20.522 temperature=1.437 | | Etotal =100.461 grad(E)=0.294 E(BOND)=19.970 E(ANGL)=23.811 | | E(DIHE)=6.610 E(IMPR)=7.388 E(VDW )=33.900 E(ELEC)=96.114 | | E(HARM)=0.000 E(CDIH)=1.926 E(NCS )=0.000 E(NOE )=3.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622307 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11577.796 E(kin)=2464.913 temperature=172.601 | | Etotal =-14042.709 grad(E)=21.725 E(BOND)=1145.990 E(ANGL)=831.956 | | E(DIHE)=2261.001 E(IMPR)=210.609 E(VDW )=1033.300 E(ELEC)=-19563.952 | | E(HARM)=0.000 E(CDIH)=8.537 E(NCS )=0.000 E(NOE )=29.851 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11551.758 E(kin)=2505.909 temperature=175.472 | | Etotal =-14057.667 grad(E)=21.443 E(BOND)=1149.853 E(ANGL)=820.744 | | E(DIHE)=2266.398 E(IMPR)=198.977 E(VDW )=975.612 E(ELEC)=-19503.509 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=26.150 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.434 E(kin)=22.098 temperature=1.547 | | Etotal =25.145 grad(E)=0.291 E(BOND)=19.685 E(ANGL)=16.489 | | E(DIHE)=5.454 E(IMPR)=6.646 E(VDW )=35.092 E(ELEC)=32.491 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11457.049 E(kin)=2523.413 temperature=176.698 | | Etotal =-13980.462 grad(E)=21.639 E(BOND)=1158.884 E(ANGL)=838.512 | | E(DIHE)=2265.299 E(IMPR)=204.332 E(VDW )=913.818 E(ELEC)=-19397.802 | | E(HARM)=0.000 E(CDIH)=7.888 E(NCS )=0.000 E(NOE )=28.607 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.561 E(kin)=27.588 temperature=1.932 | | Etotal =106.410 grad(E)=0.352 E(BOND)=21.788 E(ANGL)=27.113 | | E(DIHE)=6.158 E(IMPR)=8.835 E(VDW )=70.773 E(ELEC)=127.753 | | E(HARM)=0.000 E(CDIH)=1.736 E(NCS )=0.000 E(NOE )=4.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11624.820 E(kin)=2484.977 temperature=174.006 | | Etotal =-14109.798 grad(E)=21.240 E(BOND)=1151.860 E(ANGL)=818.903 | | E(DIHE)=2272.747 E(IMPR)=192.922 E(VDW )=1025.435 E(ELEC)=-19605.447 | | E(HARM)=0.000 E(CDIH)=8.781 E(NCS )=0.000 E(NOE )=25.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11615.099 E(kin)=2504.795 temperature=175.394 | | Etotal =-14119.894 grad(E)=21.332 E(BOND)=1151.065 E(ANGL)=806.354 | | E(DIHE)=2266.046 E(IMPR)=203.848 E(VDW )=1032.611 E(ELEC)=-19620.128 | | E(HARM)=0.000 E(CDIH)=8.985 E(NCS )=0.000 E(NOE )=31.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.113 E(kin)=18.207 temperature=1.275 | | Etotal =20.116 grad(E)=0.199 E(BOND)=12.483 E(ANGL)=13.991 | | E(DIHE)=7.275 E(IMPR)=7.819 E(VDW )=20.076 E(ELEC)=23.387 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=4.150 | | 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)=-11509.732 E(kin)=2517.207 temperature=176.263 | | Etotal =-14026.939 grad(E)=21.537 E(BOND)=1156.278 E(ANGL)=827.792 | | E(DIHE)=2265.548 E(IMPR)=204.171 E(VDW )=953.416 E(ELEC)=-19471.911 | | E(HARM)=0.000 E(CDIH)=8.254 E(NCS )=0.000 E(NOE )=29.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.547 E(kin)=26.362 temperature=1.846 | | Etotal =109.562 grad(E)=0.342 E(BOND)=19.545 E(ANGL)=28.020 | | E(DIHE)=6.561 E(IMPR)=8.513 E(VDW )=81.299 E(ELEC)=148.483 | | E(HARM)=0.000 E(CDIH)=1.814 E(NCS )=0.000 E(NOE )=4.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11623.193 E(kin)=2510.832 temperature=175.817 | | Etotal =-14134.025 grad(E)=21.157 E(BOND)=1158.361 E(ANGL)=829.835 | | E(DIHE)=2250.310 E(IMPR)=217.296 E(VDW )=1007.103 E(ELEC)=-19633.484 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=31.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11634.773 E(kin)=2499.874 temperature=175.050 | | Etotal =-14134.647 grad(E)=21.274 E(BOND)=1145.152 E(ANGL)=808.940 | | E(DIHE)=2263.997 E(IMPR)=206.996 E(VDW )=992.907 E(ELEC)=-19590.652 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=30.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.866 E(kin)=19.129 temperature=1.339 | | Etotal =20.689 grad(E)=0.185 E(BOND)=14.002 E(ANGL)=14.742 | | E(DIHE)=5.697 E(IMPR)=7.919 E(VDW )=21.687 E(ELEC)=18.745 | | E(HARM)=0.000 E(CDIH)=1.524 E(NCS )=0.000 E(NOE )=3.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11540.992 E(kin)=2512.874 temperature=175.960 | | Etotal =-14053.866 grad(E)=21.471 E(BOND)=1153.496 E(ANGL)=823.079 | | E(DIHE)=2265.160 E(IMPR)=204.877 E(VDW )=963.289 E(ELEC)=-19501.596 | | E(HARM)=0.000 E(CDIH)=8.035 E(NCS )=0.000 E(NOE )=29.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.833 E(kin)=25.865 temperature=1.811 | | Etotal =106.231 grad(E)=0.330 E(BOND)=18.940 E(ANGL)=26.643 | | E(DIHE)=6.392 E(IMPR)=8.457 E(VDW )=73.261 E(ELEC)=138.805 | | E(HARM)=0.000 E(CDIH)=1.787 E(NCS )=0.000 E(NOE )=4.304 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00434 -0.00718 0.01775 ang. mom. [amu A/ps] :-140628.10329 -30441.61028 61567.93983 kin. ener. [Kcal/mol] : 0.11039 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-11984.495 E(kin)=2116.681 temperature=148.217 | | Etotal =-14101.175 grad(E)=21.318 E(BOND)=1148.173 E(ANGL)=862.917 | | E(DIHE)=2250.310 E(IMPR)=227.252 E(VDW )=1007.103 E(ELEC)=-19633.484 | | E(HARM)=0.000 E(CDIH)=5.335 E(NCS )=0.000 E(NOE )=31.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12331.878 E(kin)=2141.355 temperature=149.945 | | Etotal =-14473.233 grad(E)=20.087 E(BOND)=1092.546 E(ANGL)=744.797 | | E(DIHE)=2257.704 E(IMPR)=199.502 E(VDW )=977.296 E(ELEC)=-19780.071 | | E(HARM)=0.000 E(CDIH)=9.400 E(NCS )=0.000 E(NOE )=25.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12189.119 E(kin)=2184.675 temperature=152.978 | | Etotal =-14373.795 grad(E)=20.355 E(BOND)=1085.469 E(ANGL)=757.625 | | E(DIHE)=2257.917 E(IMPR)=192.398 E(VDW )=953.078 E(ELEC)=-19657.250 | | E(HARM)=0.000 E(CDIH)=7.694 E(NCS )=0.000 E(NOE )=29.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.253 E(kin)=26.307 temperature=1.842 | | Etotal =102.308 grad(E)=0.302 E(BOND)=22.787 E(ANGL)=27.003 | | E(DIHE)=2.921 E(IMPR)=7.190 E(VDW )=32.186 E(ELEC)=51.455 | | E(HARM)=0.000 E(CDIH)=1.931 E(NCS )=0.000 E(NOE )=3.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625577 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12416.854 E(kin)=2143.228 temperature=150.076 | | Etotal =-14560.082 grad(E)=19.763 E(BOND)=1084.888 E(ANGL)=710.958 | | E(DIHE)=2262.595 E(IMPR)=192.087 E(VDW )=1103.469 E(ELEC)=-19954.398 | | E(HARM)=0.000 E(CDIH)=9.078 E(NCS )=0.000 E(NOE )=31.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12358.505 E(kin)=2152.168 temperature=150.702 | | Etotal =-14510.674 grad(E)=19.988 E(BOND)=1068.708 E(ANGL)=725.554 | | E(DIHE)=2257.282 E(IMPR)=196.235 E(VDW )=1058.021 E(ELEC)=-19855.140 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=29.813 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.766 E(kin)=15.238 temperature=1.067 | | Etotal =33.624 grad(E)=0.150 E(BOND)=17.498 E(ANGL)=17.955 | | E(DIHE)=3.105 E(IMPR)=7.559 E(VDW )=40.808 E(ELEC)=54.517 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=2.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12273.812 E(kin)=2168.422 temperature=151.840 | | Etotal =-14442.234 grad(E)=20.172 E(BOND)=1077.089 E(ANGL)=741.589 | | E(DIHE)=2257.599 E(IMPR)=194.317 E(VDW )=1005.549 E(ELEC)=-19756.195 | | E(HARM)=0.000 E(CDIH)=8.273 E(NCS )=0.000 E(NOE )=29.544 | | 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 100 steps ----------------------- | E(kin)+E(total)=118.455 E(kin)=26.950 temperature=1.887 | | Etotal =102.385 grad(E)=0.301 E(BOND)=21.976 E(ANGL)=27.980 | | E(DIHE)=3.031 E(IMPR)=7.622 E(VDW )=64.061 E(ELEC)=112.250 | | E(HARM)=0.000 E(CDIH)=1.875 E(NCS )=0.000 E(NOE )=2.768 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12477.517 E(kin)=2162.075 temperature=151.396 | | Etotal =-14639.592 grad(E)=19.685 E(BOND)=1068.661 E(ANGL)=724.555 | | E(DIHE)=2261.913 E(IMPR)=182.127 E(VDW )=1032.700 E(ELEC)=-19943.604 | | E(HARM)=0.000 E(CDIH)=6.063 E(NCS )=0.000 E(NOE )=27.993 | | 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)=-12450.392 E(kin)=2150.307 temperature=150.572 | | Etotal =-14600.699 grad(E)=19.756 E(BOND)=1059.239 E(ANGL)=722.912 | | E(DIHE)=2269.056 E(IMPR)=185.676 E(VDW )=1078.750 E(ELEC)=-19950.451 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=26.339 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.534 E(kin)=10.681 temperature=0.748 | | Etotal =18.235 grad(E)=0.198 E(BOND)=17.390 E(ANGL)=13.638 | | E(DIHE)=3.280 E(IMPR)=7.681 E(VDW )=18.222 E(ELEC)=23.004 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=2.452 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-12332.672 E(kin)=2162.384 temperature=151.417 | | Etotal =-14495.056 grad(E)=20.033 E(BOND)=1071.139 E(ANGL)=735.364 | | E(DIHE)=2261.418 E(IMPR)=191.437 E(VDW )=1029.949 E(ELEC)=-19820.947 | | E(HARM)=0.000 E(CDIH)=8.109 E(NCS )=0.000 E(NOE )=28.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.963 E(kin)=24.396 temperature=1.708 | | Etotal =112.604 grad(E)=0.334 E(BOND)=22.216 E(ANGL)=25.719 | | E(DIHE)=6.235 E(IMPR)=8.660 E(VDW )=63.540 E(ELEC)=130.239 | | E(HARM)=0.000 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=3.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12463.845 E(kin)=2142.538 temperature=150.028 | | Etotal =-14606.383 grad(E)=19.890 E(BOND)=1077.025 E(ANGL)=721.460 | | E(DIHE)=2259.202 E(IMPR)=193.030 E(VDW )=1075.993 E(ELEC)=-19978.028 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12485.187 E(kin)=2140.280 temperature=149.870 | | Etotal =-14625.468 grad(E)=19.700 E(BOND)=1059.701 E(ANGL)=718.801 | | E(DIHE)=2251.969 E(IMPR)=179.456 E(VDW )=1072.712 E(ELEC)=-19947.257 | | E(HARM)=0.000 E(CDIH)=6.965 E(NCS )=0.000 E(NOE )=32.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.805 E(kin)=14.028 temperature=0.982 | | Etotal =21.951 grad(E)=0.171 E(BOND)=18.782 E(ANGL)=9.417 | | E(DIHE)=6.590 E(IMPR)=8.702 E(VDW )=30.950 E(ELEC)=19.903 | | E(HARM)=0.000 E(CDIH)=1.504 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12370.801 E(kin)=2156.858 temperature=151.030 | | Etotal =-14527.659 grad(E)=19.950 E(BOND)=1068.279 E(ANGL)=731.223 | | E(DIHE)=2259.056 E(IMPR)=188.442 E(VDW )=1040.640 E(ELEC)=-19852.525 | | E(HARM)=0.000 E(CDIH)=7.823 E(NCS )=0.000 E(NOE )=29.403 | | 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 200 steps ----------------------- | E(kin)+E(total)=129.278 E(kin)=24.232 temperature=1.697 | | Etotal =113.221 grad(E)=0.335 E(BOND)=21.975 E(ANGL)=23.868 | | E(DIHE)=7.534 E(IMPR)=10.104 E(VDW )=60.086 E(ELEC)=125.746 | | E(HARM)=0.000 E(CDIH)=1.742 E(NCS )=0.000 E(NOE )=3.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00952 0.00302 0.01179 ang. mom. [amu A/ps] : 50570.97569 11465.13656 -48794.20575 kin. ener. [Kcal/mol] : 0.06837 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-12754.195 E(kin)=1818.315 temperature=127.325 | | Etotal =-14572.510 grad(E)=20.084 E(BOND)=1077.025 E(ANGL)=750.315 | | E(DIHE)=2259.202 E(IMPR)=198.048 E(VDW )=1075.993 E(ELEC)=-19978.028 | | E(HARM)=0.000 E(CDIH)=8.497 E(NCS )=0.000 E(NOE )=36.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629300 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13178.920 E(kin)=1781.302 temperature=124.733 | | Etotal =-14960.221 grad(E)=18.513 E(BOND)=1008.365 E(ANGL)=651.892 | | E(DIHE)=2258.888 E(IMPR)=169.730 E(VDW )=1090.504 E(ELEC)=-20173.379 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=26.951 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13016.826 E(kin)=1835.987 temperature=128.562 | | Etotal =-14852.813 grad(E)=18.680 E(BOND)=1006.029 E(ANGL)=670.213 | | E(DIHE)=2255.441 E(IMPR)=167.871 E(VDW )=1052.415 E(ELEC)=-20043.704 | | E(HARM)=0.000 E(CDIH)=7.043 E(NCS )=0.000 E(NOE )=31.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.144 E(kin)=27.705 temperature=1.940 | | Etotal =100.706 grad(E)=0.393 E(BOND)=23.315 E(ANGL)=23.227 | | E(DIHE)=4.561 E(IMPR)=9.569 E(VDW )=14.863 E(ELEC)=72.938 | | E(HARM)=0.000 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=3.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630548 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13286.994 E(kin)=1756.637 temperature=123.006 | | Etotal =-15043.632 grad(E)=18.170 E(BOND)=1008.502 E(ANGL)=634.572 | | E(DIHE)=2260.406 E(IMPR)=168.192 E(VDW )=1216.424 E(ELEC)=-20368.556 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=30.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13240.180 E(kin)=1797.396 temperature=125.860 | | Etotal =-15037.576 grad(E)=18.127 E(BOND)=979.582 E(ANGL)=638.696 | | E(DIHE)=2263.051 E(IMPR)=165.689 E(VDW )=1137.280 E(ELEC)=-20255.111 | | E(HARM)=0.000 E(CDIH)=7.633 E(NCS )=0.000 E(NOE )=25.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.658 E(kin)=15.830 temperature=1.108 | | Etotal =37.462 grad(E)=0.257 E(BOND)=26.661 E(ANGL)=12.523 | | E(DIHE)=2.209 E(IMPR)=6.803 E(VDW )=39.380 E(ELEC)=68.411 | | E(HARM)=0.000 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=2.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13128.503 E(kin)=1816.691 temperature=127.211 | | Etotal =-14945.195 grad(E)=18.403 E(BOND)=992.806 E(ANGL)=654.454 | | E(DIHE)=2259.246 E(IMPR)=166.780 E(VDW )=1094.848 E(ELEC)=-20149.408 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=28.742 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.244 E(kin)=29.688 temperature=2.079 | | Etotal =119.611 grad(E)=0.432 E(BOND)=28.320 E(ANGL)=24.423 | | E(DIHE)=5.226 E(IMPR)=8.374 E(VDW )=51.831 E(ELEC)=127.174 | | E(HARM)=0.000 E(CDIH)=1.518 E(NCS )=0.000 E(NOE )=4.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13293.231 E(kin)=1778.030 temperature=124.504 | | Etotal =-15071.261 grad(E)=17.881 E(BOND)=996.359 E(ANGL)=626.182 | | E(DIHE)=2256.759 E(IMPR)=166.275 E(VDW )=1173.116 E(ELEC)=-20327.865 | | E(HARM)=0.000 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=27.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13301.863 E(kin)=1786.206 temperature=125.076 | | Etotal =-15088.069 grad(E)=17.972 E(BOND)=974.884 E(ANGL)=625.127 | | E(DIHE)=2253.886 E(IMPR)=168.506 E(VDW )=1194.214 E(ELEC)=-20342.336 | | E(HARM)=0.000 E(CDIH)=8.145 E(NCS )=0.000 E(NOE )=29.504 | | 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 50 steps ----------------------- | E(kin)+E(total)=9.524 E(kin)=12.034 temperature=0.843 | | Etotal =13.310 grad(E)=0.128 E(BOND)=26.264 E(ANGL)=7.685 | | E(DIHE)=3.534 E(IMPR)=4.133 E(VDW )=16.272 E(ELEC)=28.269 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=3.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13186.290 E(kin)=1806.530 temperature=126.499 | | Etotal =-14992.820 grad(E)=18.260 E(BOND)=986.832 E(ANGL)=644.678 | | E(DIHE)=2257.460 E(IMPR)=167.355 E(VDW )=1127.970 E(ELEC)=-20213.717 | | E(HARM)=0.000 E(CDIH)=7.607 E(NCS )=0.000 E(NOE )=28.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.787 E(kin)=29.024 temperature=2.032 | | Etotal =118.883 grad(E)=0.414 E(BOND)=28.914 E(ANGL)=24.667 | | E(DIHE)=5.363 E(IMPR)=7.287 E(VDW )=63.823 E(ELEC)=138.996 | | E(HARM)=0.000 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=4.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13304.785 E(kin)=1774.051 temperature=124.225 | | Etotal =-15078.836 grad(E)=18.034 E(BOND)=985.958 E(ANGL)=623.396 | | E(DIHE)=2257.325 E(IMPR)=168.299 E(VDW )=1135.191 E(ELEC)=-20282.808 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=26.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13290.843 E(kin)=1786.561 temperature=125.101 | | Etotal =-15077.404 grad(E)=18.030 E(BOND)=979.046 E(ANGL)=638.965 | | E(DIHE)=2256.916 E(IMPR)=163.994 E(VDW )=1144.979 E(ELEC)=-20296.039 | | E(HARM)=0.000 E(CDIH)=7.332 E(NCS )=0.000 E(NOE )=27.403 | | 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)=7.822 E(kin)=13.781 temperature=0.965 | | Etotal =15.547 grad(E)=0.176 E(BOND)=23.329 E(ANGL)=12.174 | | E(DIHE)=2.204 E(IMPR)=5.450 E(VDW )=16.828 E(ELEC)=22.168 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=2.927 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13212.428 E(kin)=1801.537 temperature=126.150 | | Etotal =-15013.966 grad(E)=18.202 E(BOND)=984.885 E(ANGL)=643.250 | | E(DIHE)=2257.324 E(IMPR)=166.515 E(VDW )=1132.222 E(ELEC)=-20234.298 | | E(HARM)=0.000 E(CDIH)=7.538 E(NCS )=0.000 E(NOE )=28.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.742 E(kin)=27.460 temperature=1.923 | | Etotal =109.553 grad(E)=0.382 E(BOND)=27.829 E(ANGL)=22.350 | | E(DIHE)=4.779 E(IMPR)=7.027 E(VDW )=56.392 E(ELEC)=126.030 | | E(HARM)=0.000 E(CDIH)=1.816 E(NCS )=0.000 E(NOE )=3.939 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.00286 -0.01442 -0.00044 ang. mom. [amu A/ps] : -77388.85762 -11855.68725-188296.90375 kin. ener. [Kcal/mol] : 0.06190 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-13613.678 E(kin)=1441.347 temperature=100.928 | | Etotal =-15055.025 grad(E)=18.169 E(BOND)=985.958 E(ANGL)=647.208 | | E(DIHE)=2257.325 E(IMPR)=168.299 E(VDW )=1135.191 E(ELEC)=-20282.808 | | E(HARM)=0.000 E(CDIH)=7.541 E(NCS )=0.000 E(NOE )=26.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13993.763 E(kin)=1447.622 temperature=101.367 | | Etotal =-15441.385 grad(E)=16.212 E(BOND)=909.146 E(ANGL)=545.932 | | E(DIHE)=2252.647 E(IMPR)=147.633 E(VDW )=1205.671 E(ELEC)=-20538.944 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=28.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13851.502 E(kin)=1473.927 temperature=103.209 | | Etotal =-15325.429 grad(E)=16.816 E(BOND)=919.743 E(ANGL)=581.705 | | E(DIHE)=2255.225 E(IMPR)=152.544 E(VDW )=1154.097 E(ELEC)=-20423.633 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=27.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.797 E(kin)=24.548 temperature=1.719 | | Etotal =101.208 grad(E)=0.375 E(BOND)=18.463 E(ANGL)=21.297 | | E(DIHE)=2.643 E(IMPR)=6.157 E(VDW )=26.139 E(ELEC)=82.674 | | E(HARM)=0.000 E(CDIH)=0.731 E(NCS )=0.000 E(NOE )=2.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14070.632 E(kin)=1437.697 temperature=100.672 | | Etotal =-15508.328 grad(E)=16.255 E(BOND)=899.696 E(ANGL)=532.611 | | E(DIHE)=2256.971 E(IMPR)=146.068 E(VDW )=1173.045 E(ELEC)=-20548.617 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=24.144 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14037.225 E(kin)=1437.514 temperature=100.660 | | Etotal =-15474.739 grad(E)=16.281 E(BOND)=903.819 E(ANGL)=551.898 | | E(DIHE)=2254.389 E(IMPR)=149.898 E(VDW )=1200.271 E(ELEC)=-20569.823 | | E(HARM)=0.000 E(CDIH)=8.074 E(NCS )=0.000 E(NOE )=26.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.947 E(kin)=9.242 temperature=0.647 | | Etotal =24.137 grad(E)=0.181 E(BOND)=10.352 E(ANGL)=9.767 | | E(DIHE)=3.011 E(IMPR)=2.874 E(VDW )=16.820 E(ELEC)=19.608 | | E(HARM)=0.000 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=3.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13944.363 E(kin)=1455.720 temperature=101.934 | | Etotal =-15400.084 grad(E)=16.548 E(BOND)=911.781 E(ANGL)=566.802 | | E(DIHE)=2254.807 E(IMPR)=151.221 E(VDW )=1177.184 E(ELEC)=-20496.728 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=27.138 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.829 E(kin)=25.990 temperature=1.820 | | Etotal =104.815 grad(E)=0.398 E(BOND)=16.954 E(ANGL)=22.285 | | E(DIHE)=2.864 E(IMPR)=4.983 E(VDW )=31.876 E(ELEC)=94.618 | | E(HARM)=0.000 E(CDIH)=0.915 E(NCS )=0.000 E(NOE )=3.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14051.303 E(kin)=1427.971 temperature=99.991 | | Etotal =-15479.274 grad(E)=16.308 E(BOND)=896.035 E(ANGL)=568.204 | | E(DIHE)=2258.562 E(IMPR)=141.061 E(VDW )=1216.179 E(ELEC)=-20592.784 | | E(HARM)=0.000 E(CDIH)=6.780 E(NCS )=0.000 E(NOE )=26.690 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14067.924 E(kin)=1425.656 temperature=99.829 | | Etotal =-15493.580 grad(E)=16.174 E(BOND)=901.102 E(ANGL)=547.209 | | E(DIHE)=2257.073 E(IMPR)=147.639 E(VDW )=1171.005 E(ELEC)=-20550.601 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=25.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.870 E(kin)=11.747 temperature=0.823 | | Etotal =19.073 grad(E)=0.169 E(BOND)=11.407 E(ANGL)=11.363 | | E(DIHE)=2.282 E(IMPR)=6.036 E(VDW )=15.291 E(ELEC)=19.087 | | E(HARM)=0.000 E(CDIH)=0.913 E(NCS )=0.000 E(NOE )=1.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13985.550 E(kin)=1445.699 temperature=101.233 | | Etotal =-15431.249 grad(E)=16.423 E(BOND)=908.221 E(ANGL)=560.271 | | E(DIHE)=2255.562 E(IMPR)=150.027 E(VDW )=1175.124 E(ELEC)=-20514.686 | | E(HARM)=0.000 E(CDIH)=7.530 E(NCS )=0.000 E(NOE )=26.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.122 E(kin)=26.404 temperature=1.849 | | Etotal =96.891 grad(E)=0.382 E(BOND)=16.135 E(ANGL)=21.434 | | E(DIHE)=2.889 E(IMPR)=5.617 E(VDW )=27.637 E(ELEC)=82.066 | | E(HARM)=0.000 E(CDIH)=0.950 E(NCS )=0.000 E(NOE )=2.893 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633372 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14060.490 E(kin)=1427.227 temperature=99.939 | | Etotal =-15487.717 grad(E)=16.198 E(BOND)=910.195 E(ANGL)=559.446 | | E(DIHE)=2253.553 E(IMPR)=142.670 E(VDW )=1185.823 E(ELEC)=-20576.946 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=30.238 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14050.624 E(kin)=1429.073 temperature=100.069 | | Etotal =-15479.698 grad(E)=16.223 E(BOND)=904.583 E(ANGL)=552.152 | | E(DIHE)=2253.202 E(IMPR)=145.702 E(VDW )=1223.289 E(ELEC)=-20593.607 | | E(HARM)=0.000 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=28.583 | | 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)=5.756 E(kin)=10.480 temperature=0.734 | | Etotal =12.122 grad(E)=0.153 E(BOND)=12.029 E(ANGL)=8.549 | | E(DIHE)=1.777 E(IMPR)=4.397 E(VDW )=13.817 E(ELEC)=10.252 | | E(HARM)=0.000 E(CDIH)=1.345 E(NCS )=0.000 E(NOE )=1.987 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14001.819 E(kin)=1441.543 temperature=100.942 | | Etotal =-15443.361 grad(E)=16.373 E(BOND)=907.312 E(ANGL)=558.241 | | E(DIHE)=2254.972 E(IMPR)=148.946 E(VDW )=1187.165 E(ELEC)=-20534.416 | | E(HARM)=0.000 E(CDIH)=7.247 E(NCS )=0.000 E(NOE )=27.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=106.981 E(kin)=24.539 temperature=1.718 | | Etotal =86.705 grad(E)=0.351 E(BOND)=15.294 E(ANGL)=19.370 | | E(DIHE)=2.845 E(IMPR)=5.657 E(VDW )=32.490 E(ELEC)=79.027 | | E(HARM)=0.000 E(CDIH)=1.170 E(NCS )=0.000 E(NOE )=2.816 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.00527 -0.00757 -0.00878 ang. mom. [amu A/ps] : -38243.42582 106306.43805 -57243.49255 kin. ener. [Kcal/mol] : 0.04641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-14434.328 E(kin)=1053.390 temperature=73.762 | | Etotal =-15487.717 grad(E)=16.198 E(BOND)=910.195 E(ANGL)=559.446 | | E(DIHE)=2253.553 E(IMPR)=142.670 E(VDW )=1185.823 E(ELEC)=-20576.946 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=30.238 | | 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 633468 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14784.558 E(kin)=1085.240 temperature=75.992 | | Etotal =-15869.798 grad(E)=14.381 E(BOND)=811.425 E(ANGL)=485.856 | | E(DIHE)=2249.996 E(IMPR)=134.497 E(VDW )=1198.416 E(ELEC)=-20780.221 | | E(HARM)=0.000 E(CDIH)=5.342 E(NCS )=0.000 E(NOE )=24.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14646.301 E(kin)=1114.117 temperature=78.014 | | Etotal =-15760.417 grad(E)=14.753 E(BOND)=829.321 E(ANGL)=494.904 | | E(DIHE)=2250.414 E(IMPR)=134.895 E(VDW )=1165.059 E(ELEC)=-20668.351 | | E(HARM)=0.000 E(CDIH)=6.558 E(NCS )=0.000 E(NOE )=26.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.632 E(kin)=21.758 temperature=1.524 | | Etotal =93.432 grad(E)=0.404 E(BOND)=15.688 E(ANGL)=17.408 | | E(DIHE)=2.369 E(IMPR)=3.738 E(VDW )=17.726 E(ELEC)=67.252 | | E(HARM)=0.000 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=1.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633688 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14838.181 E(kin)=1085.399 temperature=76.003 | | Etotal =-15923.580 grad(E)=13.984 E(BOND)=806.233 E(ANGL)=457.933 | | E(DIHE)=2252.415 E(IMPR)=136.363 E(VDW )=1286.538 E(ELEC)=-20894.556 | | E(HARM)=0.000 E(CDIH)=5.936 E(NCS )=0.000 E(NOE )=25.559 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14811.437 E(kin)=1077.375 temperature=75.441 | | Etotal =-15888.811 grad(E)=14.230 E(BOND)=819.120 E(ANGL)=480.448 | | E(DIHE)=2250.384 E(IMPR)=132.086 E(VDW )=1251.828 E(ELEC)=-20854.398 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=26.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.219 E(kin)=9.663 temperature=0.677 | | Etotal =16.200 grad(E)=0.173 E(BOND)=12.607 E(ANGL)=9.085 | | E(DIHE)=1.484 E(IMPR)=5.949 E(VDW )=33.268 E(ELEC)=45.108 | | E(HARM)=0.000 E(CDIH)=0.910 E(NCS )=0.000 E(NOE )=2.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14728.869 E(kin)=1095.746 temperature=76.728 | | Etotal =-15824.614 grad(E)=14.491 E(BOND)=824.220 E(ANGL)=487.676 | | E(DIHE)=2250.399 E(IMPR)=133.491 E(VDW )=1208.443 E(ELEC)=-20761.374 | | E(HARM)=0.000 E(CDIH)=5.990 E(NCS )=0.000 E(NOE )=26.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.104 E(kin)=24.918 temperature=1.745 | | Etotal =92.829 grad(E)=0.406 E(BOND)=15.117 E(ANGL)=15.653 | | E(DIHE)=1.977 E(IMPR)=5.163 E(VDW )=50.918 E(ELEC)=109.234 | | E(HARM)=0.000 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=2.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 634480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14839.069 E(kin)=1077.119 temperature=75.423 | | Etotal =-15916.188 grad(E)=14.081 E(BOND)=813.386 E(ANGL)=462.009 | | E(DIHE)=2248.591 E(IMPR)=126.015 E(VDW )=1229.743 E(ELEC)=-20830.295 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=26.092 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14843.138 E(kin)=1071.081 temperature=75.001 | | Etotal =-15914.219 grad(E)=14.121 E(BOND)=817.413 E(ANGL)=469.525 | | E(DIHE)=2251.397 E(IMPR)=130.635 E(VDW )=1264.653 E(ELEC)=-20881.135 | | E(HARM)=0.000 E(CDIH)=6.698 E(NCS )=0.000 E(NOE )=26.594 | | 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 50 steps ----------------------- | E(kin)+E(total)=4.157 E(kin)=7.328 temperature=0.513 | | Etotal =7.943 grad(E)=0.102 E(BOND)=11.449 E(ANGL)=8.149 | | E(DIHE)=1.636 E(IMPR)=4.706 E(VDW )=17.921 E(ELEC)=26.569 | | E(HARM)=0.000 E(CDIH)=1.510 E(NCS )=0.000 E(NOE )=1.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14766.958 E(kin)=1087.524 temperature=76.152 | | Etotal =-15854.482 grad(E)=14.368 E(BOND)=821.951 E(ANGL)=481.626 | | E(DIHE)=2250.732 E(IMPR)=132.539 E(VDW )=1227.180 E(ELEC)=-20801.294 | | E(HARM)=0.000 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=26.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.939 E(kin)=23.812 temperature=1.667 | | Etotal =86.891 grad(E)=0.379 E(BOND)=14.365 E(ANGL)=16.084 | | E(DIHE)=1.928 E(IMPR)=5.193 E(VDW )=50.375 E(ELEC)=106.664 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=1.922 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 636184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14824.297 E(kin)=1071.909 temperature=75.059 | | Etotal =-15896.207 grad(E)=14.124 E(BOND)=825.668 E(ANGL)=484.933 | | E(DIHE)=2257.016 E(IMPR)=126.708 E(VDW )=1251.380 E(ELEC)=-20873.089 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=22.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14832.112 E(kin)=1069.093 temperature=74.862 | | Etotal =-15901.205 grad(E)=14.154 E(BOND)=814.235 E(ANGL)=478.177 | | E(DIHE)=2250.985 E(IMPR)=127.464 E(VDW )=1237.944 E(ELEC)=-20842.060 | | E(HARM)=0.000 E(CDIH)=6.267 E(NCS )=0.000 E(NOE )=25.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.305 E(kin)=4.793 temperature=0.336 | | Etotal =7.677 grad(E)=0.063 E(BOND)=14.102 E(ANGL)=7.725 | | E(DIHE)=3.073 E(IMPR)=4.653 E(VDW )=6.419 E(ELEC)=17.503 | | E(HARM)=0.000 E(CDIH)=0.951 E(NCS )=0.000 E(NOE )=1.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14783.247 E(kin)=1082.916 temperature=75.829 | | Etotal =-15866.163 grad(E)=14.314 E(BOND)=820.022 E(ANGL)=480.764 | | E(DIHE)=2250.795 E(IMPR)=131.270 E(VDW )=1229.871 E(ELEC)=-20811.486 | | E(HARM)=0.000 E(CDIH)=6.236 E(NCS )=0.000 E(NOE )=26.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=96.865 E(kin)=22.242 temperature=1.557 | | Etotal =78.017 grad(E)=0.343 E(BOND)=14.685 E(ANGL)=14.532 | | E(DIHE)=2.272 E(IMPR)=5.519 E(VDW )=43.992 E(ELEC)=94.452 | | E(HARM)=0.000 E(CDIH)=1.283 E(NCS )=0.000 E(NOE )=1.943 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.00536 -0.00431 0.01093 ang. mom. [amu A/ps] : 18231.44256 42933.19156 -46074.80206 kin. ener. [Kcal/mol] : 0.04773 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-15179.175 E(kin)=717.032 temperature=50.209 | | Etotal =-15896.207 grad(E)=14.124 E(BOND)=825.668 E(ANGL)=484.933 | | E(DIHE)=2257.016 E(IMPR)=126.708 E(VDW )=1251.380 E(ELEC)=-20873.089 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=22.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637362 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15554.792 E(kin)=720.641 temperature=50.462 | | Etotal =-16275.433 grad(E)=11.707 E(BOND)=740.028 E(ANGL)=399.299 | | E(DIHE)=2240.343 E(IMPR)=107.323 E(VDW )=1264.857 E(ELEC)=-21057.254 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=24.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15423.494 E(kin)=759.500 temperature=53.183 | | Etotal =-16182.994 grad(E)=12.128 E(BOND)=744.327 E(ANGL)=415.163 | | E(DIHE)=2246.634 E(IMPR)=112.266 E(VDW )=1233.269 E(ELEC)=-20964.729 | | E(HARM)=0.000 E(CDIH)=5.718 E(NCS )=0.000 E(NOE )=24.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.932 E(kin)=27.838 temperature=1.949 | | Etotal =90.870 grad(E)=0.498 E(BOND)=14.904 E(ANGL)=17.586 | | E(DIHE)=4.371 E(IMPR)=6.755 E(VDW )=13.679 E(ELEC)=58.927 | | E(HARM)=0.000 E(CDIH)=0.701 E(NCS )=0.000 E(NOE )=2.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15610.474 E(kin)=713.190 temperature=49.940 | | Etotal =-16323.664 grad(E)=11.434 E(BOND)=738.836 E(ANGL)=394.891 | | E(DIHE)=2245.422 E(IMPR)=110.332 E(VDW )=1369.371 E(ELEC)=-21209.789 | | E(HARM)=0.000 E(CDIH)=4.738 E(NCS )=0.000 E(NOE )=22.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15588.997 E(kin)=720.539 temperature=50.455 | | Etotal =-16309.536 grad(E)=11.509 E(BOND)=732.501 E(ANGL)=392.888 | | E(DIHE)=2245.189 E(IMPR)=108.880 E(VDW )=1323.646 E(ELEC)=-21143.324 | | E(HARM)=0.000 E(CDIH)=6.130 E(NCS )=0.000 E(NOE )=24.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.419 E(kin)=8.573 temperature=0.600 | | Etotal =17.236 grad(E)=0.235 E(BOND)=8.131 E(ANGL)=7.229 | | E(DIHE)=2.008 E(IMPR)=2.036 E(VDW )=32.758 E(ELEC)=49.376 | | E(HARM)=0.000 E(CDIH)=0.678 E(NCS )=0.000 E(NOE )=1.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15506.245 E(kin)=740.020 temperature=51.819 | | Etotal =-16246.265 grad(E)=11.819 E(BOND)=738.414 E(ANGL)=404.025 | | E(DIHE)=2245.912 E(IMPR)=110.573 E(VDW )=1278.458 E(ELEC)=-21054.027 | | E(HARM)=0.000 E(CDIH)=5.924 E(NCS )=0.000 E(NOE )=24.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=116.146 E(kin)=28.350 temperature=1.985 | | Etotal =90.997 grad(E)=0.497 E(BOND)=13.383 E(ANGL)=17.459 | | E(DIHE)=3.477 E(IMPR)=5.268 E(VDW )=51.692 E(ELEC)=104.543 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.845 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638309 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15602.660 E(kin)=714.426 temperature=50.026 | | Etotal =-16317.086 grad(E)=11.320 E(BOND)=726.259 E(ANGL)=388.118 | | E(DIHE)=2247.205 E(IMPR)=105.970 E(VDW )=1304.812 E(ELEC)=-21118.807 | | E(HARM)=0.000 E(CDIH)=5.511 E(NCS )=0.000 E(NOE )=23.846 | | 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)=-15608.927 E(kin)=713.021 temperature=49.928 | | Etotal =-16321.948 grad(E)=11.437 E(BOND)=728.673 E(ANGL)=390.069 | | E(DIHE)=2246.052 E(IMPR)=106.709 E(VDW )=1343.480 E(ELEC)=-21167.327 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=25.624 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.728 E(kin)=6.192 temperature=0.434 | | Etotal =7.272 grad(E)=0.168 E(BOND)=6.394 E(ANGL)=6.109 | | E(DIHE)=1.944 E(IMPR)=2.968 E(VDW )=23.476 E(ELEC)=26.951 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15540.473 E(kin)=731.020 temperature=51.188 | | Etotal =-16271.493 grad(E)=11.692 E(BOND)=735.167 E(ANGL)=399.373 | | E(DIHE)=2245.958 E(IMPR)=109.285 E(VDW )=1300.132 E(ELEC)=-21091.794 | | E(HARM)=0.000 E(CDIH)=5.540 E(NCS )=0.000 E(NOE )=24.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.483 E(kin)=26.656 temperature=1.867 | | Etotal =82.528 grad(E)=0.455 E(BOND)=12.414 E(ANGL)=16.091 | | E(DIHE)=3.053 E(IMPR)=4.975 E(VDW )=53.895 E(ELEC)=101.887 | | E(HARM)=0.000 E(CDIH)=0.876 E(NCS )=0.000 E(NOE )=1.817 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638704 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15579.454 E(kin)=698.190 temperature=48.890 | | Etotal =-16277.645 grad(E)=11.799 E(BOND)=734.034 E(ANGL)=409.294 | | E(DIHE)=2248.396 E(IMPR)=109.769 E(VDW )=1297.295 E(ELEC)=-21104.835 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=23.836 | | 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)=-15591.289 E(kin)=711.158 temperature=49.798 | | Etotal =-16302.447 grad(E)=11.504 E(BOND)=727.976 E(ANGL)=396.920 | | E(DIHE)=2244.721 E(IMPR)=107.955 E(VDW )=1293.211 E(ELEC)=-21104.303 | | E(HARM)=0.000 E(CDIH)=5.140 E(NCS )=0.000 E(NOE )=25.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.650 E(kin)=5.709 temperature=0.400 | | Etotal =9.423 grad(E)=0.172 E(BOND)=7.063 E(ANGL)=8.318 | | E(DIHE)=1.916 E(IMPR)=1.955 E(VDW )=7.724 E(ELEC)=9.045 | | E(HARM)=0.000 E(CDIH)=0.677 E(NCS )=0.000 E(NOE )=1.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15553.177 E(kin)=726.055 temperature=50.841 | | Etotal =-16279.231 grad(E)=11.645 E(BOND)=733.369 E(ANGL)=398.760 | | E(DIHE)=2245.649 E(IMPR)=108.952 E(VDW )=1298.402 E(ELEC)=-21094.921 | | E(HARM)=0.000 E(CDIH)=5.440 E(NCS )=0.000 E(NOE )=25.117 | | 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 200 steps ----------------------- | E(kin)+E(total)=94.864 E(kin)=24.800 temperature=1.737 | | Etotal =72.870 grad(E)=0.411 E(BOND)=11.737 E(ANGL)=14.582 | | E(DIHE)=2.863 E(IMPR)=4.456 E(VDW )=46.930 E(ELEC)=88.519 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=1.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 SELRPN: 849 atoms have been selected out of 4791 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 SELRPN: 4791 atoms have been selected out of 4791 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 SELRPN: 5 atoms have been selected out of 4791 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 SELRPN: 7 atoms have been selected out of 4791 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 SELRPN: 6 atoms have been selected out of 4791 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 95 atoms have been selected out of 4791 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 SELRPN: 102 atoms have been selected out of 4791 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4791 atoms have been selected out of 4791 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= 14373 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 velocity [A/ps] : -0.00241 0.00420 -0.01530 ang. mom. [amu A/ps] : 20968.31529 13356.95669 -12641.61254 kin. ener. [Kcal/mol] : 0.07373 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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)=-15922.411 E(kin)=355.234 temperature=24.875 | | Etotal =-16277.645 grad(E)=11.799 E(BOND)=734.034 E(ANGL)=409.294 | | E(DIHE)=2248.396 E(IMPR)=109.769 E(VDW )=1297.295 E(ELEC)=-21104.835 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=23.836 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16313.316 E(kin)=369.306 temperature=25.860 | | Etotal =-16682.622 grad(E)=8.203 E(BOND)=640.210 E(ANGL)=322.812 | | E(DIHE)=2248.455 E(IMPR)=85.845 E(VDW )=1318.520 E(ELEC)=-21326.895 | | E(HARM)=0.000 E(CDIH)=4.951 E(NCS )=0.000 E(NOE )=23.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16175.533 E(kin)=404.548 temperature=28.328 | | Etotal =-16580.081 grad(E)=8.852 E(BOND)=653.916 E(ANGL)=336.252 | | E(DIHE)=2244.855 E(IMPR)=93.612 E(VDW )=1289.139 E(ELEC)=-21226.473 | | E(HARM)=0.000 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=23.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.952 E(kin)=28.383 temperature=1.988 | | Etotal =94.641 grad(E)=0.739 E(BOND)=15.326 E(ANGL)=19.468 | | E(DIHE)=1.508 E(IMPR)=4.852 E(VDW )=14.659 E(ELEC)=70.647 | | E(HARM)=0.000 E(CDIH)=0.604 E(NCS )=0.000 E(NOE )=1.090 | | 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 639011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16364.468 E(kin)=360.522 temperature=25.245 | | Etotal =-16724.989 grad(E)=7.744 E(BOND)=648.696 E(ANGL)=311.439 | | E(DIHE)=2240.130 E(IMPR)=88.801 E(VDW )=1399.085 E(ELEC)=-21441.897 | | E(HARM)=0.000 E(CDIH)=5.426 E(NCS )=0.000 E(NOE )=23.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16345.233 E(kin)=362.946 temperature=25.415 | | Etotal =-16708.179 grad(E)=7.974 E(BOND)=640.204 E(ANGL)=312.972 | | E(DIHE)=2245.241 E(IMPR)=87.249 E(VDW )=1362.023 E(ELEC)=-21385.000 | | E(HARM)=0.000 E(CDIH)=4.871 E(NCS )=0.000 E(NOE )=24.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.090 E(kin)=7.381 temperature=0.517 | | Etotal =14.770 grad(E)=0.272 E(BOND)=8.267 E(ANGL)=6.273 | | E(DIHE)=3.319 E(IMPR)=1.756 E(VDW )=24.859 E(ELEC)=35.974 | | E(HARM)=0.000 E(CDIH)=0.398 E(NCS )=0.000 E(NOE )=0.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16260.383 E(kin)=383.747 temperature=26.871 | | Etotal =-16644.130 grad(E)=8.413 E(BOND)=647.060 E(ANGL)=324.612 | | E(DIHE)=2245.048 E(IMPR)=90.431 E(VDW )=1325.581 E(ELEC)=-21305.737 | | E(HARM)=0.000 E(CDIH)=4.782 E(NCS )=0.000 E(NOE )=24.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.456 E(kin)=29.372 temperature=2.057 | | Etotal =93.219 grad(E)=0.709 E(BOND)=14.093 E(ANGL)=18.565 | | E(DIHE)=2.585 E(IMPR)=4.841 E(VDW )=41.767 E(ELEC)=97.084 | | E(HARM)=0.000 E(CDIH)=0.519 E(NCS )=0.000 E(NOE )=0.862 | | 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 639925 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16360.278 E(kin)=360.690 temperature=25.257 | | Etotal =-16720.968 grad(E)=7.717 E(BOND)=641.971 E(ANGL)=312.599 | | E(DIHE)=2234.815 E(IMPR)=84.876 E(VDW )=1370.529 E(ELEC)=-21393.395 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=23.242 | | 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)=-16367.132 E(kin)=356.504 temperature=24.964 | | Etotal =-16723.636 grad(E)=7.862 E(BOND)=639.612 E(ANGL)=312.788 | | E(DIHE)=2237.844 E(IMPR)=87.591 E(VDW )=1378.339 E(ELEC)=-21409.015 | | E(HARM)=0.000 E(CDIH)=5.598 E(NCS )=0.000 E(NOE )=23.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.494 E(kin)=5.603 temperature=0.392 | | Etotal =6.939 grad(E)=0.187 E(BOND)=8.732 E(ANGL)=3.926 | | E(DIHE)=1.919 E(IMPR)=1.875 E(VDW )=8.002 E(ELEC)=17.564 | | E(HARM)=0.000 E(CDIH)=0.513 E(NCS )=0.000 E(NOE )=0.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16295.966 E(kin)=374.666 temperature=26.235 | | Etotal =-16670.632 grad(E)=8.229 E(BOND)=644.577 E(ANGL)=320.670 | | E(DIHE)=2242.647 E(IMPR)=89.484 E(VDW )=1343.167 E(ELEC)=-21340.163 | | E(HARM)=0.000 E(CDIH)=5.054 E(NCS )=0.000 E(NOE )=23.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=109.770 E(kin)=27.396 temperature=1.918 | | Etotal =84.935 grad(E)=0.644 E(BOND)=13.044 E(ANGL)=16.309 | | E(DIHE)=4.149 E(IMPR)=4.311 E(VDW )=42.460 E(ELEC)=93.577 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=0.934 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 640785 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16338.838 E(kin)=347.799 temperature=24.354 | | Etotal =-16686.637 grad(E)=8.222 E(BOND)=646.809 E(ANGL)=327.228 | | E(DIHE)=2239.695 E(IMPR)=89.365 E(VDW )=1355.596 E(ELEC)=-21375.606 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=24.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16350.326 E(kin)=354.328 temperature=24.811 | | Etotal =-16704.653 grad(E)=7.960 E(BOND)=640.387 E(ANGL)=315.932 | | E(DIHE)=2237.365 E(IMPR)=88.120 E(VDW )=1352.237 E(ELEC)=-21366.715 | | E(HARM)=0.000 E(CDIH)=5.098 E(NCS )=0.000 E(NOE )=22.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.045 E(kin)=2.870 temperature=0.201 | | Etotal =7.101 grad(E)=0.095 E(BOND)=8.371 E(ANGL)=3.610 | | E(DIHE)=1.288 E(IMPR)=4.027 E(VDW )=8.491 E(ELEC)=12.542 | | E(HARM)=0.000 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=1.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16309.556 E(kin)=369.581 temperature=25.879 | | Etotal =-16679.137 grad(E)=8.162 E(BOND)=643.530 E(ANGL)=319.486 | | E(DIHE)=2241.326 E(IMPR)=89.143 E(VDW )=1345.434 E(ELEC)=-21346.801 | | E(HARM)=0.000 E(CDIH)=5.065 E(NCS )=0.000 E(NOE )=23.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=97.981 E(kin)=25.348 temperature=1.775 | | Etotal =75.101 grad(E)=0.572 E(BOND)=12.183 E(ANGL)=14.386 | | E(DIHE)=4.308 E(IMPR)=4.283 E(VDW )=37.223 E(ELEC)=82.091 | | E(HARM)=0.000 E(CDIH)=0.612 E(NCS )=0.000 E(NOE )=1.104 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 19.87585 11.82519 -17.73803 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= 14373 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16686.637 grad(E)=8.222 E(BOND)=646.809 E(ANGL)=327.228 | | E(DIHE)=2239.695 E(IMPR)=89.365 E(VDW )=1355.596 E(ELEC)=-21375.606 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=24.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16694.703 grad(E)=7.913 E(BOND)=643.085 E(ANGL)=323.863 | | E(DIHE)=2239.648 E(IMPR)=88.496 E(VDW )=1355.459 E(ELEC)=-21375.477 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=24.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16753.299 grad(E)=5.459 E(BOND)=614.683 E(ANGL)=299.617 | | E(DIHE)=2239.275 E(IMPR)=83.323 E(VDW )=1354.313 E(ELEC)=-21374.314 | | E(HARM)=0.000 E(CDIH)=5.844 E(NCS )=0.000 E(NOE )=23.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16795.318 grad(E)=5.066 E(BOND)=586.571 E(ANGL)=283.374 | | E(DIHE)=2238.827 E(IMPR)=86.196 E(VDW )=1352.627 E(ELEC)=-21372.211 | | E(HARM)=0.000 E(CDIH)=5.614 E(NCS )=0.000 E(NOE )=23.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16805.015 grad(E)=8.164 E(BOND)=569.065 E(ANGL)=277.687 | | E(DIHE)=2238.080 E(IMPR)=103.088 E(VDW )=1350.690 E(ELEC)=-21372.495 | | E(HARM)=0.000 E(CDIH)=5.450 E(NCS )=0.000 E(NOE )=23.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16818.696 grad(E)=4.073 E(BOND)=574.218 E(ANGL)=279.114 | | E(DIHE)=2238.369 E(IMPR)=81.467 E(VDW )=1351.471 E(ELEC)=-21372.372 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=23.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16842.008 grad(E)=2.574 E(BOND)=564.500 E(ANGL)=272.244 | | E(DIHE)=2238.086 E(IMPR)=78.024 E(VDW )=1350.143 E(ELEC)=-21373.826 | | E(HARM)=0.000 E(CDIH)=5.406 E(NCS )=0.000 E(NOE )=23.414 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.729 grad(E)=2.887 E(BOND)=561.481 E(ANGL)=267.691 | | E(DIHE)=2237.833 E(IMPR)=79.431 E(VDW )=1348.749 E(ELEC)=-21375.549 | | E(HARM)=0.000 E(CDIH)=5.345 E(NCS )=0.000 E(NOE )=23.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16856.948 grad(E)=5.076 E(BOND)=559.519 E(ANGL)=264.869 | | E(DIHE)=2237.543 E(IMPR)=84.769 E(VDW )=1347.100 E(ELEC)=-21379.160 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=23.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16861.571 grad(E)=2.775 E(BOND)=559.414 E(ANGL)=265.416 | | E(DIHE)=2237.646 E(IMPR)=77.417 E(VDW )=1347.733 E(ELEC)=-21377.690 | | E(HARM)=0.000 E(CDIH)=5.291 E(NCS )=0.000 E(NOE )=23.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16873.072 grad(E)=2.063 E(BOND)=556.967 E(ANGL)=263.374 | | E(DIHE)=2237.458 E(IMPR)=75.185 E(VDW )=1346.186 E(ELEC)=-21380.614 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=23.113 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.939 grad(E)=2.623 E(BOND)=556.926 E(ANGL)=263.122 | | E(DIHE)=2237.404 E(IMPR)=76.268 E(VDW )=1345.664 E(ELEC)=-21381.666 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=23.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16887.339 grad(E)=2.120 E(BOND)=555.438 E(ANGL)=260.075 | | E(DIHE)=2237.571 E(IMPR)=74.423 E(VDW )=1342.938 E(ELEC)=-21385.984 | | E(HARM)=0.000 E(CDIH)=5.206 E(NCS )=0.000 E(NOE )=22.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-16887.972 grad(E)=2.598 E(BOND)=555.778 E(ANGL)=259.733 | | E(DIHE)=2237.631 E(IMPR)=75.600 E(VDW )=1342.259 E(ELEC)=-21387.143 | | E(HARM)=0.000 E(CDIH)=5.195 E(NCS )=0.000 E(NOE )=22.975 | | 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= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16897.139 grad(E)=3.209 E(BOND)=556.412 E(ANGL)=256.934 | | E(DIHE)=2237.520 E(IMPR)=78.238 E(VDW )=1339.010 E(ELEC)=-21393.180 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=22.878 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-16898.288 grad(E)=2.318 E(BOND)=555.537 E(ANGL)=257.140 | | E(DIHE)=2237.533 E(IMPR)=75.450 E(VDW )=1339.759 E(ELEC)=-21391.679 | | E(HARM)=0.000 E(CDIH)=5.075 E(NCS )=0.000 E(NOE )=22.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16909.452 grad(E)=1.825 E(BOND)=555.433 E(ANGL)=254.440 | | E(DIHE)=2237.297 E(IMPR)=74.380 E(VDW )=1337.801 E(ELEC)=-21396.553 | | E(HARM)=0.000 E(CDIH)=4.966 E(NCS )=0.000 E(NOE )=22.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16911.107 grad(E)=2.535 E(BOND)=556.607 E(ANGL)=253.678 | | E(DIHE)=2237.197 E(IMPR)=76.187 E(VDW )=1336.837 E(ELEC)=-21399.267 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=22.729 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16924.779 grad(E)=2.490 E(BOND)=557.384 E(ANGL)=251.519 | | E(DIHE)=2237.266 E(IMPR)=76.488 E(VDW )=1334.024 E(ELEC)=-21408.850 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=22.522 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16924.840 grad(E)=2.661 E(BOND)=557.641 E(ANGL)=251.549 | | E(DIHE)=2237.275 E(IMPR)=76.988 E(VDW )=1333.857 E(ELEC)=-21409.528 | | E(HARM)=0.000 E(CDIH)=4.868 E(NCS )=0.000 E(NOE )=22.510 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16930.809 grad(E)=4.045 E(BOND)=559.321 E(ANGL)=251.893 | | E(DIHE)=2237.434 E(IMPR)=81.382 E(VDW )=1331.841 E(ELEC)=-21419.969 | | E(HARM)=0.000 E(CDIH)=4.914 E(NCS )=0.000 E(NOE )=22.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16933.614 grad(E)=2.399 E(BOND)=557.801 E(ANGL)=251.269 | | E(DIHE)=2237.359 E(IMPR)=76.427 E(VDW )=1332.440 E(ELEC)=-21416.214 | | E(HARM)=0.000 E(CDIH)=4.888 E(NCS )=0.000 E(NOE )=22.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16943.007 grad(E)=1.397 E(BOND)=557.396 E(ANGL)=250.450 | | E(DIHE)=2237.290 E(IMPR)=74.147 E(VDW )=1331.482 E(ELEC)=-21421.069 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=22.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.068 grad(E)=1.715 E(BOND)=558.326 E(ANGL)=250.584 | | E(DIHE)=2237.270 E(IMPR)=74.610 E(VDW )=1331.151 E(ELEC)=-21423.326 | | E(HARM)=0.000 E(CDIH)=4.923 E(NCS )=0.000 E(NOE )=22.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-16949.605 grad(E)=1.955 E(BOND)=557.296 E(ANGL)=250.112 | | E(DIHE)=2236.982 E(IMPR)=74.071 E(VDW )=1330.518 E(ELEC)=-21425.775 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=22.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16949.612 grad(E)=2.025 E(BOND)=557.305 E(ANGL)=250.123 | | E(DIHE)=2236.972 E(IMPR)=74.165 E(VDW )=1330.500 E(ELEC)=-21425.863 | | E(HARM)=0.000 E(CDIH)=4.829 E(NCS )=0.000 E(NOE )=22.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16954.278 grad(E)=2.147 E(BOND)=556.831 E(ANGL)=250.166 | | E(DIHE)=2236.662 E(IMPR)=73.778 E(VDW )=1329.991 E(ELEC)=-21428.694 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=22.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16954.398 grad(E)=1.834 E(BOND)=556.766 E(ANGL)=250.082 | | E(DIHE)=2236.703 E(IMPR)=73.303 E(VDW )=1330.045 E(ELEC)=-21428.309 | | E(HARM)=0.000 E(CDIH)=4.719 E(NCS )=0.000 E(NOE )=22.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16960.462 grad(E)=1.343 E(BOND)=555.642 E(ANGL)=249.466 | | E(DIHE)=2236.471 E(IMPR)=72.597 E(VDW )=1329.647 E(ELEC)=-21431.114 | | E(HARM)=0.000 E(CDIH)=4.643 E(NCS )=0.000 E(NOE )=22.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-16962.986 grad(E)=1.974 E(BOND)=555.605 E(ANGL)=249.711 | | E(DIHE)=2236.236 E(IMPR)=73.876 E(VDW )=1329.363 E(ELEC)=-21434.421 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=22.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-16967.177 grad(E)=2.815 E(BOND)=555.715 E(ANGL)=250.093 | | E(DIHE)=2235.468 E(IMPR)=77.085 E(VDW )=1329.219 E(ELEC)=-21441.151 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=21.849 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16968.667 grad(E)=1.737 E(BOND)=555.124 E(ANGL)=249.635 | | E(DIHE)=2235.716 E(IMPR)=74.081 E(VDW )=1329.185 E(ELEC)=-21438.878 | | E(HARM)=0.000 E(CDIH)=4.550 E(NCS )=0.000 E(NOE )=21.919 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16973.728 grad(E)=1.227 E(BOND)=554.602 E(ANGL)=249.134 | | E(DIHE)=2235.682 E(IMPR)=73.339 E(VDW )=1329.168 E(ELEC)=-21442.058 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=21.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16973.850 grad(E)=1.414 E(BOND)=554.753 E(ANGL)=249.169 | | E(DIHE)=2235.682 E(IMPR)=73.593 E(VDW )=1329.187 E(ELEC)=-21442.633 | | E(HARM)=0.000 E(CDIH)=4.568 E(NCS )=0.000 E(NOE )=21.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.338 grad(E)=1.633 E(BOND)=554.007 E(ANGL)=248.506 | | E(DIHE)=2235.652 E(IMPR)=73.466 E(VDW )=1329.552 E(ELEC)=-21444.918 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=21.807 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-16977.338 grad(E)=1.652 E(BOND)=554.005 E(ANGL)=248.504 | | E(DIHE)=2235.652 E(IMPR)=73.491 E(VDW )=1329.557 E(ELEC)=-21444.944 | | E(HARM)=0.000 E(CDIH)=4.589 E(NCS )=0.000 E(NOE )=21.807 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-16981.123 grad(E)=1.501 E(BOND)=553.552 E(ANGL)=247.775 | | E(DIHE)=2235.610 E(IMPR)=73.360 E(VDW )=1330.106 E(ELEC)=-21447.954 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=21.818 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16981.151 grad(E)=1.632 E(BOND)=553.568 E(ANGL)=247.747 | | E(DIHE)=2235.608 E(IMPR)=73.564 E(VDW )=1330.165 E(ELEC)=-21448.234 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=21.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16986.211 grad(E)=1.117 E(BOND)=553.712 E(ANGL)=247.104 | | E(DIHE)=2235.724 E(IMPR)=72.353 E(VDW )=1331.085 E(ELEC)=-21452.676 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=21.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-16986.924 grad(E)=1.479 E(BOND)=554.367 E(ANGL)=247.149 | | E(DIHE)=2235.808 E(IMPR)=72.635 E(VDW )=1331.660 E(ELEC)=-21455.070 | | E(HARM)=0.000 E(CDIH)=4.632 E(NCS )=0.000 E(NOE )=21.896 | | 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= 41 ------ stepsize= 0.0003 ----------------------- | Etotal =-16990.244 grad(E)=2.264 E(BOND)=555.708 E(ANGL)=246.654 | | E(DIHE)=2235.998 E(IMPR)=73.597 E(VDW )=1333.330 E(ELEC)=-21462.178 | | E(HARM)=0.000 E(CDIH)=4.586 E(NCS )=0.000 E(NOE )=22.062 | | 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= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-16990.573 grad(E)=1.708 E(BOND)=555.206 E(ANGL)=246.644 | | E(DIHE)=2235.948 E(IMPR)=72.639 E(VDW )=1332.917 E(ELEC)=-21460.543 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=22.022 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16994.798 grad(E)=1.163 E(BOND)=556.134 E(ANGL)=246.377 | | E(DIHE)=2235.995 E(IMPR)=71.749 E(VDW )=1334.362 E(ELEC)=-21466.131 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=22.199 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16994.906 grad(E)=1.342 E(BOND)=556.483 E(ANGL)=246.436 | | E(DIHE)=2236.009 E(IMPR)=71.948 E(VDW )=1334.655 E(ELEC)=-21467.177 | | E(HARM)=0.000 E(CDIH)=4.506 E(NCS )=0.000 E(NOE )=22.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.491 grad(E)=1.016 E(BOND)=555.954 E(ANGL)=245.774 | | E(DIHE)=2235.870 E(IMPR)=71.546 E(VDW )=1335.817 E(ELEC)=-21470.221 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=22.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16998.947 grad(E)=1.370 E(BOND)=556.066 E(ANGL)=245.659 | | E(DIHE)=2235.815 E(IMPR)=72.022 E(VDW )=1336.447 E(ELEC)=-21471.753 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17001.615 grad(E)=1.914 E(BOND)=555.966 E(ANGL)=245.240 | | E(DIHE)=2235.631 E(IMPR)=72.517 E(VDW )=1338.421 E(ELEC)=-21476.287 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=22.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-17001.963 grad(E)=1.385 E(BOND)=555.762 E(ANGL)=245.212 | | E(DIHE)=2235.672 E(IMPR)=71.770 E(VDW )=1337.895 E(ELEC)=-21475.142 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17004.770 grad(E)=1.292 E(BOND)=556.093 E(ANGL)=245.170 | | E(DIHE)=2235.560 E(IMPR)=71.440 E(VDW )=1339.720 E(ELEC)=-21479.709 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=22.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-17004.784 grad(E)=1.206 E(BOND)=556.032 E(ANGL)=245.145 | | E(DIHE)=2235.566 E(IMPR)=71.341 E(VDW )=1339.596 E(ELEC)=-21479.414 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=22.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17007.467 grad(E)=1.084 E(BOND)=556.105 E(ANGL)=245.365 | | E(DIHE)=2235.337 E(IMPR)=70.957 E(VDW )=1341.095 E(ELEC)=-21483.308 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=22.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17007.639 grad(E)=1.382 E(BOND)=556.289 E(ANGL)=245.544 | | E(DIHE)=2235.267 E(IMPR)=71.233 E(VDW )=1341.601 E(ELEC)=-21484.571 | | E(HARM)=0.000 E(CDIH)=4.570 E(NCS )=0.000 E(NOE )=22.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17010.140 grad(E)=1.519 E(BOND)=556.084 E(ANGL)=245.950 | | E(DIHE)=2235.104 E(IMPR)=71.252 E(VDW )=1343.609 E(ELEC)=-21489.099 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=22.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17010.179 grad(E)=1.342 E(BOND)=556.057 E(ANGL)=245.869 | | E(DIHE)=2235.121 E(IMPR)=71.032 E(VDW )=1343.380 E(ELEC)=-21488.601 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=22.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17013.234 grad(E)=0.968 E(BOND)=554.978 E(ANGL)=245.653 | | E(DIHE)=2235.086 E(IMPR)=70.482 E(VDW )=1345.114 E(ELEC)=-21491.412 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=22.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17013.499 grad(E)=1.240 E(BOND)=554.803 E(ANGL)=245.745 | | E(DIHE)=2235.081 E(IMPR)=70.726 E(VDW )=1345.828 E(ELEC)=-21492.515 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=22.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17015.147 grad(E)=1.635 E(BOND)=553.846 E(ANGL)=244.831 | | E(DIHE)=2235.060 E(IMPR)=71.584 E(VDW )=1348.053 E(ELEC)=-21495.250 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=22.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17015.505 grad(E)=1.088 E(BOND)=553.991 E(ANGL)=245.010 | | E(DIHE)=2235.061 E(IMPR)=70.741 E(VDW )=1347.375 E(ELEC)=-21494.440 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=22.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17017.626 grad(E)=0.703 E(BOND)=553.688 E(ANGL)=244.153 | | E(DIHE)=2235.199 E(IMPR)=70.482 E(VDW )=1348.579 E(ELEC)=-21496.458 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=22.431 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17017.990 grad(E)=0.915 E(BOND)=553.814 E(ANGL)=243.815 | | E(DIHE)=2235.291 E(IMPR)=70.720 E(VDW )=1349.350 E(ELEC)=-21497.706 | | E(HARM)=0.000 E(CDIH)=4.281 E(NCS )=0.000 E(NOE )=22.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17020.009 grad(E)=1.013 E(BOND)=554.223 E(ANGL)=243.709 | | E(DIHE)=2235.439 E(IMPR)=70.594 E(VDW )=1350.774 E(ELEC)=-21501.498 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=22.455 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17020.053 grad(E)=1.175 E(BOND)=554.365 E(ANGL)=243.741 | | E(DIHE)=2235.468 E(IMPR)=70.738 E(VDW )=1351.023 E(ELEC)=-21502.142 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=22.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17021.545 grad(E)=1.399 E(BOND)=555.245 E(ANGL)=244.001 | | E(DIHE)=2235.630 E(IMPR)=70.592 E(VDW )=1352.801 E(ELEC)=-21506.611 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=22.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-17021.668 grad(E)=1.065 E(BOND)=554.984 E(ANGL)=243.893 | | E(DIHE)=2235.593 E(IMPR)=70.312 E(VDW )=1352.407 E(ELEC)=-21505.643 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=22.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17023.589 grad(E)=0.742 E(BOND)=555.150 E(ANGL)=243.599 | | E(DIHE)=2235.587 E(IMPR)=70.035 E(VDW )=1353.442 E(ELEC)=-21508.197 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=22.427 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17024.096 grad(E)=1.028 E(BOND)=555.585 E(ANGL)=243.545 | | E(DIHE)=2235.600 E(IMPR)=70.363 E(VDW )=1354.346 E(ELEC)=-21510.342 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=22.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17025.647 grad(E)=1.454 E(BOND)=555.958 E(ANGL)=242.893 | | E(DIHE)=2235.627 E(IMPR)=71.013 E(VDW )=1356.275 E(ELEC)=-21514.144 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=22.344 | | 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= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17025.821 grad(E)=1.075 E(BOND)=555.761 E(ANGL)=242.972 | | E(DIHE)=2235.616 E(IMPR)=70.517 E(VDW )=1355.798 E(ELEC)=-21513.229 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=22.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17027.364 grad(E)=1.018 E(BOND)=556.205 E(ANGL)=242.783 | | E(DIHE)=2235.659 E(IMPR)=70.204 E(VDW )=1357.441 E(ELEC)=-21516.282 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=22.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17027.381 grad(E)=0.915 E(BOND)=556.128 E(ANGL)=242.779 | | E(DIHE)=2235.653 E(IMPR)=70.132 E(VDW )=1357.280 E(ELEC)=-21515.990 | | E(HARM)=0.000 E(CDIH)=4.347 E(NCS )=0.000 E(NOE )=22.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17028.957 grad(E)=0.705 E(BOND)=556.417 E(ANGL)=242.725 | | E(DIHE)=2235.430 E(IMPR)=69.986 E(VDW )=1358.399 E(ELEC)=-21518.437 | | E(HARM)=0.000 E(CDIH)=4.308 E(NCS )=0.000 E(NOE )=22.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17029.246 grad(E)=1.000 E(BOND)=556.797 E(ANGL)=242.808 | | E(DIHE)=2235.294 E(IMPR)=70.275 E(VDW )=1359.146 E(ELEC)=-21520.024 | | E(HARM)=0.000 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=22.172 | | 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= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17030.738 grad(E)=1.150 E(BOND)=557.618 E(ANGL)=242.902 | | E(DIHE)=2235.013 E(IMPR)=70.465 E(VDW )=1361.192 E(ELEC)=-21524.278 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=22.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17030.800 grad(E)=0.943 E(BOND)=557.423 E(ANGL)=242.848 | | E(DIHE)=2235.058 E(IMPR)=70.231 E(VDW )=1360.843 E(ELEC)=-21523.569 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=22.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17032.578 grad(E)=0.645 E(BOND)=557.515 E(ANGL)=242.691 | | E(DIHE)=2234.952 E(IMPR)=69.919 E(VDW )=1362.379 E(ELEC)=-21526.414 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=22.017 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17032.741 grad(E)=0.821 E(BOND)=557.722 E(ANGL)=242.724 | | E(DIHE)=2234.916 E(IMPR)=70.057 E(VDW )=1363.023 E(ELEC)=-21527.573 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=21.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17034.399 grad(E)=0.897 E(BOND)=556.984 E(ANGL)=242.447 | | E(DIHE)=2234.908 E(IMPR)=69.922 E(VDW )=1364.652 E(ELEC)=-21529.783 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=21.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17034.426 grad(E)=1.020 E(BOND)=556.932 E(ANGL)=242.444 | | E(DIHE)=2234.909 E(IMPR)=70.013 E(VDW )=1364.895 E(ELEC)=-21530.103 | | E(HARM)=0.000 E(CDIH)=4.504 E(NCS )=0.000 E(NOE )=21.981 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17035.171 grad(E)=1.427 E(BOND)=556.485 E(ANGL)=242.430 | | E(DIHE)=2234.851 E(IMPR)=70.472 E(VDW )=1366.965 E(ELEC)=-21532.953 | | E(HARM)=0.000 E(CDIH)=4.569 E(NCS )=0.000 E(NOE )=22.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= -0.0001 ----------------------- | Etotal =-17035.507 grad(E)=0.841 E(BOND)=556.556 E(ANGL)=242.378 | | E(DIHE)=2234.869 E(IMPR)=69.868 E(VDW )=1366.212 E(ELEC)=-21531.935 | | E(HARM)=0.000 E(CDIH)=4.544 E(NCS )=0.000 E(NOE )=21.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0001 ----------------------- | Etotal =-17036.623 grad(E)=0.596 E(BOND)=556.415 E(ANGL)=242.223 | | E(DIHE)=2234.881 E(IMPR)=69.711 E(VDW )=1367.192 E(ELEC)=-21533.613 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=22.030 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0002 ----------------------- | Etotal =-17037.039 grad(E)=0.841 E(BOND)=556.500 E(ANGL)=242.201 | | E(DIHE)=2234.903 E(IMPR)=69.909 E(VDW )=1368.280 E(ELEC)=-21535.435 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=22.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17037.693 grad(E)=1.410 E(BOND)=556.956 E(ANGL)=242.247 | | E(DIHE)=2235.041 E(IMPR)=70.354 E(VDW )=1370.282 E(ELEC)=-21539.223 | | E(HARM)=0.000 E(CDIH)=4.517 E(NCS )=0.000 E(NOE )=22.133 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17038.011 grad(E)=0.845 E(BOND)=556.705 E(ANGL)=242.173 | | E(DIHE)=2234.988 E(IMPR)=69.795 E(VDW )=1369.544 E(ELEC)=-21537.847 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=22.108 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17039.222 grad(E)=0.645 E(BOND)=556.818 E(ANGL)=242.078 | | E(DIHE)=2234.941 E(IMPR)=69.633 E(VDW )=1370.694 E(ELEC)=-21540.020 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=22.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17039.299 grad(E)=0.811 E(BOND)=556.938 E(ANGL)=242.100 | | E(DIHE)=2234.929 E(IMPR)=69.747 E(VDW )=1371.075 E(ELEC)=-21540.724 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=22.127 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17040.461 grad(E)=0.863 E(BOND)=556.905 E(ANGL)=241.829 | | E(DIHE)=2234.859 E(IMPR)=69.721 E(VDW )=1372.597 E(ELEC)=-21542.998 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=22.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17040.462 grad(E)=0.852 E(BOND)=556.902 E(ANGL)=241.831 | | E(DIHE)=2234.860 E(IMPR)=69.712 E(VDW )=1372.578 E(ELEC)=-21542.970 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=22.103 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17041.714 grad(E)=0.763 E(BOND)=556.829 E(ANGL)=241.692 | | E(DIHE)=2234.903 E(IMPR)=69.497 E(VDW )=1374.119 E(ELEC)=-21545.349 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=22.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17041.721 grad(E)=0.824 E(BOND)=556.845 E(ANGL)=241.696 | | E(DIHE)=2234.907 E(IMPR)=69.536 E(VDW )=1374.250 E(ELEC)=-21545.548 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=22.051 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17042.992 grad(E)=0.725 E(BOND)=557.113 E(ANGL)=241.833 | | E(DIHE)=2234.671 E(IMPR)=69.624 E(VDW )=1375.854 E(ELEC)=-21548.632 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=22.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17042.999 grad(E)=0.778 E(BOND)=557.155 E(ANGL)=241.858 | | E(DIHE)=2234.654 E(IMPR)=69.682 E(VDW )=1375.980 E(ELEC)=-21548.869 | | E(HARM)=0.000 E(CDIH)=4.540 E(NCS )=0.000 E(NOE )=22.002 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17043.855 grad(E)=1.095 E(BOND)=557.630 E(ANGL)=242.161 | | E(DIHE)=2234.433 E(IMPR)=70.204 E(VDW )=1377.533 E(ELEC)=-21552.326 | | E(HARM)=0.000 E(CDIH)=4.503 E(NCS )=0.000 E(NOE )=22.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17043.906 grad(E)=0.874 E(BOND)=557.498 E(ANGL)=242.075 | | E(DIHE)=2234.475 E(IMPR)=69.966 E(VDW )=1377.231 E(ELEC)=-21551.664 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=22.006 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17044.979 grad(E)=0.596 E(BOND)=557.787 E(ANGL)=242.168 | | E(DIHE)=2234.433 E(IMPR)=69.770 E(VDW )=1378.517 E(ELEC)=-21554.153 | | E(HARM)=0.000 E(CDIH)=4.479 E(NCS )=0.000 E(NOE )=22.020 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17045.016 grad(E)=0.704 E(BOND)=557.901 E(ANGL)=242.220 | | E(DIHE)=2234.425 E(IMPR)=69.840 E(VDW )=1378.809 E(ELEC)=-21554.707 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=22.023 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-17046.014 grad(E)=0.591 E(BOND)=557.625 E(ANGL)=241.803 | | E(DIHE)=2234.465 E(IMPR)=69.781 E(VDW )=1379.838 E(ELEC)=-21556.025 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=22.028 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17046.204 grad(E)=0.865 E(BOND)=557.561 E(ANGL)=241.616 | | E(DIHE)=2234.496 E(IMPR)=69.982 E(VDW )=1380.535 E(ELEC)=-21556.899 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=22.031 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17047.081 grad(E)=0.963 E(BOND)=557.411 E(ANGL)=241.247 | | E(DIHE)=2234.517 E(IMPR)=69.981 E(VDW )=1382.380 E(ELEC)=-21559.169 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=22.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17047.146 grad(E)=0.744 E(BOND)=557.399 E(ANGL)=241.289 | | E(DIHE)=2234.511 E(IMPR)=69.822 E(VDW )=1381.991 E(ELEC)=-21558.700 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=22.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.197 grad(E)=0.518 E(BOND)=557.268 E(ANGL)=241.197 | | E(DIHE)=2234.466 E(IMPR)=69.576 E(VDW )=1383.127 E(ELEC)=-21560.385 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=22.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0002 ----------------------- | Etotal =-17048.510 grad(E)=0.726 E(BOND)=557.350 E(ANGL)=241.239 | | E(DIHE)=2234.431 E(IMPR)=69.637 E(VDW )=1384.193 E(ELEC)=-21561.931 | | E(HARM)=0.000 E(CDIH)=4.539 E(NCS )=0.000 E(NOE )=22.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17049.614 grad(E)=0.854 E(BOND)=557.430 E(ANGL)=241.622 | | E(DIHE)=2234.497 E(IMPR)=69.680 E(VDW )=1386.363 E(ELEC)=-21565.781 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=22.031 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17049.637 grad(E)=0.744 E(BOND)=557.382 E(ANGL)=241.550 | | E(DIHE)=2234.487 E(IMPR)=69.587 E(VDW )=1386.091 E(ELEC)=-21565.308 | | E(HARM)=0.000 E(CDIH)=4.543 E(NCS )=0.000 E(NOE )=22.031 | | 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= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17050.358 grad(E)=1.058 E(BOND)=557.266 E(ANGL)=241.883 | | E(DIHE)=2234.561 E(IMPR)=69.605 E(VDW )=1388.144 E(ELEC)=-21568.395 | | E(HARM)=0.000 E(CDIH)=4.542 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17050.465 grad(E)=0.755 E(BOND)=557.237 E(ANGL)=241.761 | | E(DIHE)=2234.540 E(IMPR)=69.407 E(VDW )=1387.596 E(ELEC)=-21567.582 | | E(HARM)=0.000 E(CDIH)=4.541 E(NCS )=0.000 E(NOE )=22.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.347 grad(E)=0.647 E(BOND)=557.085 E(ANGL)=241.624 | | E(DIHE)=2234.507 E(IMPR)=69.366 E(VDW )=1389.053 E(ELEC)=-21569.556 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=22.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17051.351 grad(E)=0.690 E(BOND)=557.088 E(ANGL)=241.623 | | E(DIHE)=2234.505 E(IMPR)=69.397 E(VDW )=1389.155 E(ELEC)=-21569.692 | | E(HARM)=0.000 E(CDIH)=4.537 E(NCS )=0.000 E(NOE )=22.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17052.150 grad(E)=0.728 E(BOND)=557.127 E(ANGL)=241.327 | | E(DIHE)=2234.505 E(IMPR)=69.556 E(VDW )=1390.360 E(ELEC)=-21571.574 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17052.156 grad(E)=0.793 E(BOND)=557.143 E(ANGL)=241.308 | | E(DIHE)=2234.506 E(IMPR)=69.616 E(VDW )=1390.472 E(ELEC)=-21571.746 | | E(HARM)=0.000 E(CDIH)=4.510 E(NCS )=0.000 E(NOE )=22.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.109 grad(E)=0.585 E(BOND)=557.570 E(ANGL)=241.217 | | E(DIHE)=2234.546 E(IMPR)=69.396 E(VDW )=1391.806 E(ELEC)=-21574.148 | | E(HARM)=0.000 E(CDIH)=4.471 E(NCS )=0.000 E(NOE )=22.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-17053.142 grad(E)=0.692 E(BOND)=557.712 E(ANGL)=241.226 | | E(DIHE)=2234.557 E(IMPR)=69.444 E(VDW )=1392.110 E(ELEC)=-21574.685 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=22.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-17053.943 grad(E)=0.753 E(BOND)=558.294 E(ANGL)=241.399 | | E(DIHE)=2234.551 E(IMPR)=69.447 E(VDW )=1393.299 E(ELEC)=-21577.382 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=22.015 | | 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= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17053.946 grad(E)=0.801 E(BOND)=558.340 E(ANGL)=241.416 | | E(DIHE)=2234.551 E(IMPR)=69.481 E(VDW )=1393.377 E(ELEC)=-21577.556 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=22.014 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17054.895 grad(E)=0.547 E(BOND)=559.000 E(ANGL)=241.724 | | E(DIHE)=2234.542 E(IMPR)=69.284 E(VDW )=1394.619 E(ELEC)=-21580.487 | | E(HARM)=0.000 E(CDIH)=4.429 E(NCS )=0.000 E(NOE )=21.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17054.926 grad(E)=0.642 E(BOND)=559.188 E(ANGL)=241.819 | | E(DIHE)=2234.541 E(IMPR)=69.336 E(VDW )=1394.893 E(ELEC)=-21581.123 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=21.990 | | 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= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17055.854 grad(E)=0.446 E(BOND)=559.267 E(ANGL)=241.480 | | E(DIHE)=2234.592 E(IMPR)=69.351 E(VDW )=1395.793 E(ELEC)=-21582.776 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=21.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0002 ----------------------- | Etotal =-17056.122 grad(E)=0.618 E(BOND)=559.521 E(ANGL)=241.298 | | E(DIHE)=2234.645 E(IMPR)=69.592 E(VDW )=1396.618 E(ELEC)=-21584.255 | | E(HARM)=0.000 E(CDIH)=4.490 E(NCS )=0.000 E(NOE )=21.969 | | 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= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-17056.933 grad(E)=0.920 E(BOND)=559.355 E(ANGL)=240.832 | | E(DIHE)=2234.639 E(IMPR)=70.038 E(VDW )=1398.378 E(ELEC)=-21586.603 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17056.996 grad(E)=0.714 E(BOND)=559.331 E(ANGL)=240.895 | | E(DIHE)=2234.638 E(IMPR)=69.814 E(VDW )=1398.000 E(ELEC)=-21586.108 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17057.631 grad(E)=0.880 E(BOND)=559.305 E(ANGL)=240.795 | | E(DIHE)=2234.554 E(IMPR)=70.138 E(VDW )=1399.394 E(ELEC)=-21588.214 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= -0.0001 ----------------------- | Etotal =-17057.682 grad(E)=0.676 E(BOND)=559.277 E(ANGL)=240.795 | | E(DIHE)=2234.571 E(IMPR)=69.942 E(VDW )=1399.092 E(ELEC)=-21587.764 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17058.453 grad(E)=0.579 E(BOND)=559.287 E(ANGL)=240.858 | | E(DIHE)=2234.597 E(IMPR)=69.932 E(VDW )=1399.996 E(ELEC)=-21589.518 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=21.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17058.499 grad(E)=0.730 E(BOND)=559.333 E(ANGL)=240.908 | | E(DIHE)=2234.608 E(IMPR)=70.041 E(VDW )=1400.282 E(ELEC)=-21590.066 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=21.953 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17059.228 grad(E)=0.735 E(BOND)=559.420 E(ANGL)=241.243 | | E(DIHE)=2234.701 E(IMPR)=70.037 E(VDW )=1401.363 E(ELEC)=-21592.419 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=21.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17059.237 grad(E)=0.660 E(BOND)=559.397 E(ANGL)=241.200 | | E(DIHE)=2234.692 E(IMPR)=69.985 E(VDW )=1401.256 E(ELEC)=-21592.190 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=21.939 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17060.022 grad(E)=0.468 E(BOND)=559.168 E(ANGL)=241.332 | | E(DIHE)=2234.648 E(IMPR)=69.821 E(VDW )=1402.089 E(ELEC)=-21593.526 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=21.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17060.097 grad(E)=0.604 E(BOND)=559.139 E(ANGL)=241.432 | | E(DIHE)=2234.635 E(IMPR)=69.880 E(VDW )=1402.443 E(ELEC)=-21594.083 | | E(HARM)=0.000 E(CDIH)=4.533 E(NCS )=0.000 E(NOE )=21.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17060.772 grad(E)=0.725 E(BOND)=558.696 E(ANGL)=241.245 | | E(DIHE)=2234.642 E(IMPR)=69.902 E(VDW )=1403.511 E(ELEC)=-21595.195 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=21.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17060.775 grad(E)=0.682 E(BOND)=558.712 E(ANGL)=241.250 | | E(DIHE)=2234.641 E(IMPR)=69.876 E(VDW )=1403.449 E(ELEC)=-21595.131 | | E(HARM)=0.000 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=21.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.388 grad(E)=0.657 E(BOND)=558.598 E(ANGL)=241.143 | | E(DIHE)=2234.739 E(IMPR)=69.763 E(VDW )=1404.494 E(ELEC)=-21596.507 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=21.892 | | 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= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-17061.394 grad(E)=0.598 E(BOND)=558.597 E(ANGL)=241.145 | | E(DIHE)=2234.730 E(IMPR)=69.735 E(VDW )=1404.403 E(ELEC)=-21596.387 | | E(HARM)=0.000 E(CDIH)=4.491 E(NCS )=0.000 E(NOE )=21.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17062.078 grad(E)=0.435 E(BOND)=558.863 E(ANGL)=241.012 | | E(DIHE)=2234.717 E(IMPR)=69.749 E(VDW )=1405.132 E(ELEC)=-21597.900 | | E(HARM)=0.000 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=21.878 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17062.233 grad(E)=0.614 E(BOND)=559.166 E(ANGL)=240.980 | | E(DIHE)=2234.715 E(IMPR)=69.926 E(VDW )=1405.688 E(ELEC)=-21599.034 | | E(HARM)=0.000 E(CDIH)=4.460 E(NCS )=0.000 E(NOE )=21.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17062.603 grad(E)=1.125 E(BOND)=559.938 E(ANGL)=240.917 | | E(DIHE)=2234.520 E(IMPR)=70.444 E(VDW )=1407.086 E(ELEC)=-21601.789 | | E(HARM)=0.000 E(CDIH)=4.431 E(NCS )=0.000 E(NOE )=21.850 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17062.771 grad(E)=0.687 E(BOND)=559.616 E(ANGL)=240.908 | | E(DIHE)=2234.588 E(IMPR)=70.043 E(VDW )=1406.580 E(ELEC)=-21600.803 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=21.856 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17063.444 grad(E)=0.472 E(BOND)=559.939 E(ANGL)=240.856 | | E(DIHE)=2234.505 E(IMPR)=69.906 E(VDW )=1407.501 E(ELEC)=-21602.421 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=21.849 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17063.489 grad(E)=0.585 E(BOND)=560.094 E(ANGL)=240.867 | | E(DIHE)=2234.480 E(IMPR)=69.956 E(VDW )=1407.813 E(ELEC)=-21602.960 | | E(HARM)=0.000 E(CDIH)=4.414 E(NCS )=0.000 E(NOE )=21.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.152 grad(E)=0.501 E(BOND)=559.967 E(ANGL)=240.683 | | E(DIHE)=2234.515 E(IMPR)=69.904 E(VDW )=1408.719 E(ELEC)=-21604.182 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=21.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17064.205 grad(E)=0.653 E(BOND)=559.963 E(ANGL)=240.644 | | E(DIHE)=2234.531 E(IMPR)=69.996 E(VDW )=1409.064 E(ELEC)=-21604.639 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=21.839 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17064.832 grad(E)=0.703 E(BOND)=559.861 E(ANGL)=240.528 | | E(DIHE)=2234.539 E(IMPR)=70.020 E(VDW )=1410.354 E(ELEC)=-21606.364 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17064.842 grad(E)=0.620 E(BOND)=559.856 E(ANGL)=240.531 | | E(DIHE)=2234.538 E(IMPR)=69.968 E(VDW )=1410.210 E(ELEC)=-21606.173 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=21.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17065.510 grad(E)=0.454 E(BOND)=560.055 E(ANGL)=240.537 | | E(DIHE)=2234.566 E(IMPR)=69.937 E(VDW )=1411.238 E(ELEC)=-21608.094 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.535 grad(E)=0.538 E(BOND)=560.134 E(ANGL)=240.560 | | E(DIHE)=2234.576 E(IMPR)=69.998 E(VDW )=1411.480 E(ELEC)=-21608.540 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=21.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17066.165 grad(E)=0.511 E(BOND)=560.343 E(ANGL)=240.513 | | E(DIHE)=2234.699 E(IMPR)=70.070 E(VDW )=1412.397 E(ELEC)=-21610.469 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=21.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0001 ----------------------- | Etotal =-17066.186 grad(E)=0.612 E(BOND)=560.419 E(ANGL)=240.523 | | E(DIHE)=2234.727 E(IMPR)=70.146 E(VDW )=1412.599 E(ELEC)=-21610.887 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=21.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17066.755 grad(E)=0.618 E(BOND)=560.383 E(ANGL)=240.502 | | E(DIHE)=2234.864 E(IMPR)=70.088 E(VDW )=1413.787 E(ELEC)=-21612.695 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=21.898 | | 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= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17066.764 grad(E)=0.546 E(BOND)=560.372 E(ANGL)=240.495 | | E(DIHE)=2234.848 E(IMPR)=70.049 E(VDW )=1413.652 E(ELEC)=-21612.494 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=21.892 | | 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= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17067.414 grad(E)=0.382 E(BOND)=559.851 E(ANGL)=240.268 | | E(DIHE)=2234.865 E(IMPR)=69.918 E(VDW )=1414.454 E(ELEC)=-21613.096 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=21.926 | | 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= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17067.528 grad(E)=0.519 E(BOND)=559.623 E(ANGL)=240.187 | | E(DIHE)=2234.880 E(IMPR)=69.951 E(VDW )=1414.966 E(ELEC)=-21613.473 | | E(HARM)=0.000 E(CDIH)=4.389 E(NCS )=0.000 E(NOE )=21.948 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-17067.882 grad(E)=0.996 E(BOND)=559.379 E(ANGL)=240.087 | | E(DIHE)=2234.960 E(IMPR)=70.137 E(VDW )=1416.012 E(ELEC)=-21614.828 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=21.975 | | 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= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17067.993 grad(E)=0.648 E(BOND)=559.417 E(ANGL)=240.093 | | E(DIHE)=2234.933 E(IMPR)=69.925 E(VDW )=1415.666 E(ELEC)=-21614.386 | | E(HARM)=0.000 E(CDIH)=4.393 E(NCS )=0.000 E(NOE )=21.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17068.542 grad(E)=0.426 E(BOND)=559.464 E(ANGL)=240.152 | | E(DIHE)=2235.050 E(IMPR)=69.742 E(VDW )=1416.318 E(ELEC)=-21615.655 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=21.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17068.561 grad(E)=0.499 E(BOND)=559.502 E(ANGL)=240.183 | | E(DIHE)=2235.077 E(IMPR)=69.756 E(VDW )=1416.467 E(ELEC)=-21615.941 | | E(HARM)=0.000 E(CDIH)=4.402 E(NCS )=0.000 E(NOE )=21.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.039 grad(E)=0.412 E(BOND)=559.487 E(ANGL)=240.320 | | E(DIHE)=2235.130 E(IMPR)=69.705 E(VDW )=1416.893 E(ELEC)=-21616.979 | | E(HARM)=0.000 E(CDIH)=4.392 E(NCS )=0.000 E(NOE )=22.012 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17069.129 grad(E)=0.600 E(BOND)=559.537 E(ANGL)=240.445 | | E(DIHE)=2235.166 E(IMPR)=69.795 E(VDW )=1417.180 E(ELEC)=-21617.665 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=22.027 | | 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= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.503 grad(E)=0.719 E(BOND)=559.659 E(ANGL)=240.558 | | E(DIHE)=2235.109 E(IMPR)=70.092 E(VDW )=1417.776 E(ELEC)=-21619.131 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=22.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= -0.0001 ----------------------- | Etotal =-17069.553 grad(E)=0.514 E(BOND)=559.601 E(ANGL)=240.513 | | E(DIHE)=2235.123 E(IMPR)=69.918 E(VDW )=1417.622 E(ELEC)=-21618.759 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=22.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.996 grad(E)=0.376 E(BOND)=559.646 E(ANGL)=240.294 | | E(DIHE)=2235.093 E(IMPR)=69.965 E(VDW )=1417.893 E(ELEC)=-21619.327 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=22.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17070.101 grad(E)=0.532 E(BOND)=559.744 E(ANGL)=240.162 | | E(DIHE)=2235.071 E(IMPR)=70.131 E(VDW )=1418.108 E(ELEC)=-21619.766 | | E(HARM)=0.000 E(CDIH)=4.398 E(NCS )=0.000 E(NOE )=22.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17070.566 grad(E)=0.632 E(BOND)=560.130 E(ANGL)=239.984 | | E(DIHE)=2235.126 E(IMPR)=70.061 E(VDW )=1418.502 E(ELEC)=-21620.819 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=22.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17070.577 grad(E)=0.544 E(BOND)=560.064 E(ANGL)=239.998 | | E(DIHE)=2235.118 E(IMPR)=70.024 E(VDW )=1418.449 E(ELEC)=-21620.680 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=22.047 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.086 grad(E)=0.468 E(BOND)=560.481 E(ANGL)=240.075 | | E(DIHE)=2235.095 E(IMPR)=69.909 E(VDW )=1418.743 E(ELEC)=-21621.814 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.089 grad(E)=0.502 E(BOND)=560.521 E(ANGL)=240.086 | | E(DIHE)=2235.094 E(IMPR)=69.921 E(VDW )=1418.766 E(ELEC)=-21621.899 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.523 grad(E)=0.588 E(BOND)=560.784 E(ANGL)=240.239 | | E(DIHE)=2235.105 E(IMPR)=69.929 E(VDW )=1419.024 E(ELEC)=-21623.002 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=22.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.523 grad(E)=0.588 E(BOND)=560.784 E(ANGL)=240.239 | | E(DIHE)=2235.105 E(IMPR)=69.929 E(VDW )=1419.024 E(ELEC)=-21623.003 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=22.049 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17071.958 grad(E)=0.498 E(BOND)=560.905 E(ANGL)=240.342 | | E(DIHE)=2235.172 E(IMPR)=69.843 E(VDW )=1419.298 E(ELEC)=-21623.910 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=22.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17071.958 grad(E)=0.499 E(BOND)=560.906 E(ANGL)=240.343 | | E(DIHE)=2235.172 E(IMPR)=69.843 E(VDW )=1419.299 E(ELEC)=-21623.912 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=22.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.425 grad(E)=0.341 E(BOND)=560.734 E(ANGL)=240.185 | | E(DIHE)=2235.227 E(IMPR)=69.747 E(VDW )=1419.491 E(ELEC)=-21624.212 | | E(HARM)=0.000 E(CDIH)=4.348 E(NCS )=0.000 E(NOE )=22.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0002 ----------------------- | Etotal =-17072.563 grad(E)=0.467 E(BOND)=560.667 E(ANGL)=240.099 | | E(DIHE)=2235.279 E(IMPR)=69.785 E(VDW )=1419.673 E(ELEC)=-21624.484 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=22.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-17072.932 grad(E)=0.722 E(BOND)=560.373 E(ANGL)=239.957 | | E(DIHE)=2235.318 E(IMPR)=70.072 E(VDW )=1419.913 E(ELEC)=-21624.962 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=22.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= -0.0001 ----------------------- | Etotal =-17072.967 grad(E)=0.548 E(BOND)=560.416 E(ANGL)=239.973 | | E(DIHE)=2235.308 E(IMPR)=69.932 E(VDW )=1419.857 E(ELEC)=-21624.854 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=22.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.406 grad(E)=0.409 E(BOND)=560.240 E(ANGL)=240.006 | | E(DIHE)=2235.355 E(IMPR)=69.909 E(VDW )=1420.044 E(ELEC)=-21625.313 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=22.018 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-17073.409 grad(E)=0.445 E(BOND)=560.233 E(ANGL)=240.015 | | E(DIHE)=2235.360 E(IMPR)=69.928 E(VDW )=1420.062 E(ELEC)=-21625.355 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=22.015 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17073.803 grad(E)=0.341 E(BOND)=560.196 E(ANGL)=240.120 | | E(DIHE)=2235.375 E(IMPR)=69.883 E(VDW )=1420.203 E(ELEC)=-21625.895 | | E(HARM)=0.000 E(CDIH)=4.319 E(NCS )=0.000 E(NOE )=21.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17073.870 grad(E)=0.475 E(BOND)=560.218 E(ANGL)=240.215 | | E(DIHE)=2235.385 E(IMPR)=69.950 E(VDW )=1420.294 E(ELEC)=-21626.227 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=21.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-17074.235 grad(E)=0.600 E(BOND)=560.237 E(ANGL)=240.347 | | E(DIHE)=2235.349 E(IMPR)=69.867 E(VDW )=1420.536 E(ELEC)=-21626.843 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=21.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17074.252 grad(E)=0.490 E(BOND)=560.218 E(ANGL)=240.313 | | E(DIHE)=2235.355 E(IMPR)=69.832 E(VDW )=1420.493 E(ELEC)=-21626.737 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=21.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.621 grad(E)=0.465 E(BOND)=560.127 E(ANGL)=240.136 | | E(DIHE)=2235.304 E(IMPR)=69.857 E(VDW )=1420.597 E(ELEC)=-21626.916 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=21.948 | | E(COUP)=0.000 E(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 =-17074.621 grad(E)=0.450 E(BOND)=560.127 E(ANGL)=240.140 | | E(DIHE)=2235.305 E(IMPR)=69.849 E(VDW )=1420.594 E(ELEC)=-21626.911 | | E(HARM)=0.000 E(CDIH)=4.326 E(NCS )=0.000 E(NOE )=21.948 | | E(COUP)=0.000 E(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 =-17074.985 grad(E)=0.380 E(BOND)=560.035 E(ANGL)=239.982 | | E(DIHE)=2235.347 E(IMPR)=69.761 E(VDW )=1420.658 E(ELEC)=-21627.056 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=21.959 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0000 ----------------------- | Etotal =-17074.998 grad(E)=0.454 E(BOND)=560.031 E(ANGL)=239.958 | | E(DIHE)=2235.357 E(IMPR)=69.779 E(VDW )=1420.674 E(ELEC)=-21627.089 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=21.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.296 grad(E)=0.594 E(BOND)=560.124 E(ANGL)=239.908 | | E(DIHE)=2235.414 E(IMPR)=69.759 E(VDW )=1420.776 E(ELEC)=-21627.578 | | E(HARM)=0.000 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=21.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-17075.310 grad(E)=0.484 E(BOND)=560.097 E(ANGL)=239.909 | | E(DIHE)=2235.404 E(IMPR)=69.717 E(VDW )=1420.758 E(ELEC)=-21627.493 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=21.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17075.706 grad(E)=0.364 E(BOND)=560.363 E(ANGL)=239.955 | | E(DIHE)=2235.447 E(IMPR)=69.674 E(VDW )=1420.797 E(ELEC)=-21628.242 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=21.983 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-17075.738 grad(E)=0.465 E(BOND)=560.492 E(ANGL)=239.991 | | E(DIHE)=2235.464 E(IMPR)=69.722 E(VDW )=1420.814 E(ELEC)=-21628.521 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=21.987 | | 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 641631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-17075.985 grad(E)=0.654 E(BOND)=560.945 E(ANGL)=240.013 | | E(DIHE)=2235.583 E(IMPR)=69.780 E(VDW )=1420.875 E(ELEC)=-21629.481 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=21.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= -0.0001 ----------------------- | Etotal =-17076.026 grad(E)=0.459 E(BOND)=560.804 E(ANGL)=239.996 | | E(DIHE)=2235.550 E(IMPR)=69.687 E(VDW )=1420.857 E(ELEC)=-21629.220 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=21.994 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.390 grad(E)=0.294 E(BOND)=560.958 E(ANGL)=239.811 | | E(DIHE)=2235.617 E(IMPR)=69.642 E(VDW )=1420.908 E(ELEC)=-21629.627 | | E(HARM)=0.000 E(CDIH)=4.295 E(NCS )=0.000 E(NOE )=22.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0001 ----------------------- | Etotal =-17076.423 grad(E)=0.369 E(BOND)=561.055 E(ANGL)=239.757 | | E(DIHE)=2235.645 E(IMPR)=69.677 E(VDW )=1420.931 E(ELEC)=-21629.792 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=22.012 | | 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= 191 ------ stepsize= 0.0003 ----------------------- | Etotal =-17076.785 grad(E)=0.280 E(BOND)=560.759 E(ANGL)=239.544 | | E(DIHE)=2235.727 E(IMPR)=69.613 E(VDW )=1421.007 E(ELEC)=-21629.749 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=22.045 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-17076.862 grad(E)=0.400 E(BOND)=560.612 E(ANGL)=239.434 | | E(DIHE)=2235.789 E(IMPR)=69.630 E(VDW )=1421.065 E(ELEC)=-21629.716 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=22.068 | | 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= 193 ------ stepsize= 0.0004 ----------------------- | Etotal =-17077.025 grad(E)=0.801 E(BOND)=560.489 E(ANGL)=239.454 | | E(DIHE)=2235.787 E(IMPR)=69.821 E(VDW )=1421.191 E(ELEC)=-21630.141 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=22.104 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-17077.131 grad(E)=0.468 E(BOND)=560.507 E(ANGL)=239.427 | | E(DIHE)=2235.786 E(IMPR)=69.632 E(VDW )=1421.140 E(ELEC)=-21629.978 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=22.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.447 grad(E)=0.351 E(BOND)=560.579 E(ANGL)=239.498 | | E(DIHE)=2235.732 E(IMPR)=69.684 E(VDW )=1421.184 E(ELEC)=-21630.507 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=22.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17077.456 grad(E)=0.411 E(BOND)=560.607 E(ANGL)=239.522 | | E(DIHE)=2235.722 E(IMPR)=69.724 E(VDW )=1421.194 E(ELEC)=-21630.615 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=22.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.733 grad(E)=0.393 E(BOND)=560.645 E(ANGL)=239.679 | | E(DIHE)=2235.717 E(IMPR)=69.699 E(VDW )=1421.238 E(ELEC)=-21631.097 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=22.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-17077.736 grad(E)=0.434 E(BOND)=560.654 E(ANGL)=239.700 | | E(DIHE)=2235.717 E(IMPR)=69.715 E(VDW )=1421.243 E(ELEC)=-21631.150 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=22.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17078.019 grad(E)=0.408 E(BOND)=560.556 E(ANGL)=239.802 | | E(DIHE)=2235.745 E(IMPR)=69.683 E(VDW )=1421.287 E(ELEC)=-21631.429 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=22.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-17078.019 grad(E)=0.414 E(BOND)=560.555 E(ANGL)=239.804 | | E(DIHE)=2235.746 E(IMPR)=69.685 E(VDW )=1421.288 E(ELEC)=-21631.433 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=22.033 | | 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 | ------------------------------------------------------------------------------- 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. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.018, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.223 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.233 E(NOE)= 2.712 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.410 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.200 E(NOE)= 2.009 NOEPRI: RMS diff. = 0.018, #(violat.> 0.2)= 2 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.2)= 2 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 5 GLY HA1 set-j-atoms 6 GLU HN R= 3.223 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.233 E(NOE)= 2.712 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.602 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.152 E(NOE)= 1.151 ========== spectrum 1 restraint 22 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.355 NOE= 0.00 (- 0.00/+ 3.24) Delta= -0.115 E(NOE)= 0.660 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 3.963 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.561 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.141 E(NOE)= 1.000 ========== spectrum 1 restraint 119 ========== set-i-atoms 92 PHE HB2 set-j-atoms 93 TYR HN R= 4.332 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.102 E(NOE)= 0.525 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.410 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.200 E(NOE)= 2.009 ========== spectrum 1 restraint 131 ========== set-i-atoms 86 TYR HA set-j-atoms 92 PHE HA R= 3.893 NOE= 0.00 (- 0.00/+ 3.76) Delta= -0.133 E(NOE)= 0.887 ========== spectrum 1 restraint 634 ========== set-i-atoms 56 LYS HB1 set-j-atoms 57 ARG HN R= 3.938 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.148 E(NOE)= 1.099 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.391 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.161 E(NOE)= 1.298 ========== spectrum 1 restraint 722 ========== set-i-atoms 87 ASP HN set-j-atoms 92 PHE HA R= 5.201 NOE= 0.00 (- 0.00/+ 5.07) Delta= -0.131 E(NOE)= 0.853 ========== spectrum 1 restraint 872 ========== set-i-atoms 50 TRP HD1 set-j-atoms 69 ASN HA R= 4.344 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.114 E(NOE)= 0.651 ========== spectrum 1 restraint 986 ========== set-i-atoms 17 LYS HG1 17 LYS HG2 set-j-atoms 20 LYS HN R= 5.742 NOE= 0.00 (- 0.00/+ 5.64) Delta= -0.102 E(NOE)= 0.517 NOEPRI: RMS diff. = 0.018, #(violat.> 0.1)= 13 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.018, #(viol.> 0.1)= 13 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.182434E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.700 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.700366 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.272 1.329 -0.057 0.824 250.000 ( 8 N | 8 CA ) 1.388 1.458 -0.070 1.218 250.000 ( 33 C | 34 N ) 1.272 1.329 -0.057 0.813 250.000 ( 55 N | 55 CA ) 1.408 1.458 -0.050 0.637 250.000 ( 56 CA | 56 C ) 1.463 1.525 -0.062 0.959 250.000 ( 56 C | 57 N ) 1.246 1.329 -0.083 1.718 250.000 ( 61 C | 62 N ) 1.278 1.329 -0.051 0.645 250.000 ( 64 CA | 64 C ) 1.587 1.525 0.062 0.953 250.000 ( 89 C | 90 N ) 1.274 1.329 -0.055 0.766 250.000 ( 96 CA | 96 CB ) 1.591 1.540 0.051 0.640 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 10 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188545E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 10.0000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HN | 6 N | 6 CA ) 124.947 119.237 5.711 0.497 50.000 ( 5 C | 6 N | 6 HN ) 112.463 119.249 -6.786 0.701 50.000 ( 18 CB | 18 OG | 18 HG ) 103.893 109.497 -5.604 0.478 50.000 ( 36 HN | 36 N | 36 CA ) 113.585 119.237 -5.652 0.487 50.000 ( 40 N | 40 CA | 40 C ) 106.104 111.140 -5.036 1.931 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 113.537 120.002 -6.465 0.637 50.000 ( 53 N | 53 CA | 53 C ) 105.416 111.140 -5.724 2.495 250.000 ( 53 HH11| 53 NH1 | 53 HH12) 113.966 120.002 -6.036 0.555 50.000 ( 56 CD | 56 CE | 56 HE1 ) 114.918 108.724 6.195 0.584 50.000 ( 63 N | 63 CA | 63 C ) 105.757 111.140 -5.383 2.206 250.000 ( 64 N | 64 CA | 64 CB ) 105.854 111.488 -5.634 2.417 250.000 ( 71 HB | 71 CB | 71 CG1 ) 101.437 108.128 -6.691 0.682 50.000 ( 83 N | 83 CA | 83 C ) 105.377 111.140 -5.763 2.529 250.000 ( 88 N | 88 CA | 88 CB ) 116.751 110.476 6.275 2.999 250.000 ( 89 HN | 89 N | 89 CA ) 112.095 119.237 -7.142 0.777 50.000 ( 89 N | 89 CA | 89 C ) 103.229 111.140 -7.910 4.765 250.000 ( 90 HN | 90 N | 90 CA ) 124.373 119.237 5.137 0.402 50.000 ( 90 N | 90 CA | 90 HA ) 99.786 108.051 -8.265 1.040 50.000 ( 90 N | 90 CA | 90 CB ) 116.040 110.476 5.564 2.357 250.000 ( 90 HA | 90 CA | 90 C ) 100.708 108.991 -8.284 1.045 50.000 ( 90 CA | 90 CB | 90 CG ) 119.585 114.059 5.526 2.326 250.000 ( 90 CB | 90 CA | 90 C ) 116.562 110.109 6.452 3.170 250.000 ( 91 N | 91 CA | 91 C ) 105.846 111.140 -5.294 2.134 250.000 ( 92 HA | 92 CA | 92 C ) 114.067 108.991 5.075 0.392 50.000 ( 92 CA | 92 CB | 92 CG ) 119.194 113.794 5.400 2.221 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 25 RMS deviation= 1.126 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.12604 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 25.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) 174.118 180.000 5.882 1.054 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 171.974 180.000 8.026 1.962 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 172.321 180.000 7.679 1.796 100.000 0 ( 18 CA | 18 C | 19 N | 19 CA ) 169.406 180.000 10.594 3.419 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.524 180.000 -5.476 0.914 100.000 0 ( 29 CA | 29 C | 30 N | 30 CA ) 172.548 180.000 7.452 1.692 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 171.921 180.000 8.079 1.988 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 172.411 180.000 7.589 1.754 100.000 0 ( 44 CA | 44 C | 45 N | 45 CA ) -174.248 180.000 -5.752 1.008 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 172.229 180.000 7.771 1.840 100.000 0 ( 58 CA | 58 C | 59 N | 59 CA ) -174.378 180.000 -5.622 0.963 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 172.647 180.000 7.353 1.647 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 173.443 180.000 6.557 1.310 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) -174.548 180.000 -5.452 0.905 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) -174.456 180.000 -5.544 0.936 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) 174.984 180.000 5.016 0.767 100.000 0 ( 90 CA | 90 C | 91 N | 91 CA ) 174.310 180.000 5.690 0.986 100.000 0 ( 91 CA | 91 C | 92 N | 92 CA ) -171.058 180.000 -8.942 2.436 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.560 180.000 6.440 1.263 100.000 0 ( 95 CA | 95 C | 96 N | 96 CA ) -173.977 180.000 -6.023 1.105 100.000 0 ( 96 CA | 96 C | 97 N | 97 CA ) 171.198 180.000 8.802 2.360 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.412 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.41156 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4791 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4791 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 177060 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3486.427 grad(E)=2.656 E(BOND)=60.989 E(ANGL)=200.102 | | E(DIHE)=447.149 E(IMPR)=69.685 E(VDW )=-489.685 E(ELEC)=-3801.002 | | E(HARM)=0.000 E(CDIH)=4.303 E(NCS )=0.000 E(NOE )=22.033 | | 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 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1677 atoms have been selected out of 4791 ASSFIL: file /u/volkman/at1g16640/9valid/9d/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= 4791 current= 0 HEAP: maximum use= 2445679 current use= 822672 X-PLOR: total CPU time= 874.2000 s X-PLOR: entry time at 09:23:12 28-Dec-04 X-PLOR: exit time at 09:37:47 28-Dec-04