XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 27-Dec-04 00:04:33 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_2.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_2.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_2.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_2.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/7e/analyzed_input/analyzed_2.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 6311.79 COOR>REMARK E-NOE_restraints: 23.3453 COOR>REMARK E-CDIH_restraints: 4.44004 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 1.938893E-02 COOR>REMARK RMS-CDIH_restraints: 0.718938 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 14 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE:26-Dec-04 23:56:34 created by user: COOR>ATOM 1 HA MET 1 2.668 -0.900 -1.287 1.00 0.00 COOR>ATOM 2 CB MET 1 1.100 0.020 -2.426 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 53.911000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -1.267000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.567000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -5.728000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 27.431000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -10.377000 X-PLOR>evaluate ($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= 1782(MAXA= 36000) NBOND= 1771(MAXB= 36000) NTHETA= 3099(MAXT= 36000) NGRP= 139(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= 2430(MAXA= 36000) NBOND= 2203(MAXB= 36000) NTHETA= 3315(MAXT= 36000) NGRP= 355(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= 1875(MAXA= 36000) NBOND= 1833(MAXB= 36000) NTHETA= 3130(MAXT= 36000) NGRP= 170(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= 2523(MAXA= 36000) NBOND= 2265(MAXB= 36000) NTHETA= 3346(MAXT= 36000) NGRP= 386(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= 1878(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 3131(MAXT= 36000) NGRP= 171(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= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(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= 1878(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 3131(MAXT= 36000) NGRP= 171(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= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(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= 1938(MAXA= 36000) NBOND= 1875(MAXB= 36000) NTHETA= 3151(MAXT= 36000) NGRP= 191(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= 2586(MAXA= 36000) NBOND= 2307(MAXB= 36000) NTHETA= 3367(MAXT= 36000) NGRP= 407(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= 2010(MAXA= 36000) NBOND= 1923(MAXB= 36000) NTHETA= 3175(MAXT= 36000) NGRP= 215(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= 2658(MAXA= 36000) NBOND= 2355(MAXB= 36000) NTHETA= 3391(MAXT= 36000) NGRP= 431(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= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 2022(MAXA= 36000) NBOND= 1931(MAXB= 36000) NTHETA= 3179(MAXT= 36000) NGRP= 219(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= 2670(MAXA= 36000) NBOND= 2363(MAXB= 36000) NTHETA= 3395(MAXT= 36000) NGRP= 435(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= 2157(MAXA= 36000) NBOND= 2021(MAXB= 36000) NTHETA= 3224(MAXT= 36000) NGRP= 264(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= 2805(MAXA= 36000) NBOND= 2453(MAXB= 36000) NTHETA= 3440(MAXT= 36000) NGRP= 480(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= 2370(MAXA= 36000) NBOND= 2163(MAXB= 36000) NTHETA= 3295(MAXT= 36000) NGRP= 335(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= 3018(MAXA= 36000) NBOND= 2595(MAXB= 36000) NTHETA= 3511(MAXT= 36000) NGRP= 551(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= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3123(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 586(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= 2475(MAXA= 36000) NBOND= 2233(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 370(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3123(MAXA= 36000) NBOND= 2665(MAXB= 36000) NTHETA= 3546(MAXT= 36000) NGRP= 586(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= 2616(MAXA= 36000) NBOND= 2327(MAXB= 36000) NTHETA= 3377(MAXT= 36000) NGRP= 417(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= 3264(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 3593(MAXT= 36000) NGRP= 633(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= 2787(MAXA= 36000) NBOND= 2441(MAXB= 36000) NTHETA= 3434(MAXT= 36000) NGRP= 474(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= 3435(MAXA= 36000) NBOND= 2873(MAXB= 36000) NTHETA= 3650(MAXT= 36000) NGRP= 690(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= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(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= 3615(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 750(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= 2967(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 3494(MAXT= 36000) NGRP= 534(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= 3615(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 3710(MAXT= 36000) NGRP= 750(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= 2976(MAXA= 36000) NBOND= 2567(MAXB= 36000) NTHETA= 3497(MAXT= 36000) NGRP= 537(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3624(MAXA= 36000) NBOND= 2999(MAXB= 36000) NTHETA= 3713(MAXT= 36000) NGRP= 753(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= 3084(MAXA= 36000) NBOND= 2639(MAXB= 36000) NTHETA= 3533(MAXT= 36000) NGRP= 573(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= 3732(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 3749(MAXT= 36000) NGRP= 789(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 3810(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 3775(MAXT= 36000) NGRP= 815(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= 3162(MAXA= 36000) NBOND= 2691(MAXB= 36000) NTHETA= 3559(MAXT= 36000) NGRP= 599(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= 3810(MAXA= 36000) NBOND= 3123(MAXB= 36000) NTHETA= 3775(MAXT= 36000) NGRP= 815(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= 3291(MAXA= 36000) NBOND= 2777(MAXB= 36000) NTHETA= 3602(MAXT= 36000) NGRP= 642(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= 3939(MAXA= 36000) NBOND= 3209(MAXB= 36000) NTHETA= 3818(MAXT= 36000) NGRP= 858(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= 3489(MAXA= 36000) NBOND= 2909(MAXB= 36000) NTHETA= 3668(MAXT= 36000) NGRP= 708(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= 4137(MAXA= 36000) NBOND= 3341(MAXB= 36000) NTHETA= 3884(MAXT= 36000) NGRP= 924(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= 3588(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 3701(MAXT= 36000) NGRP= 741(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= 4236(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 957(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3588(MAXA= 36000) NBOND= 2975(MAXB= 36000) NTHETA= 3701(MAXT= 36000) NGRP= 741(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= 4236(MAXA= 36000) NBOND= 3407(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 957(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3765(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 3760(MAXT= 36000) NGRP= 800(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= 4413(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1016(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= 3798(MAXA= 36000) NBOND= 3115(MAXB= 36000) NTHETA= 3771(MAXT= 36000) NGRP= 811(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= 4446(MAXA= 36000) NBOND= 3547(MAXB= 36000) NTHETA= 3987(MAXT= 36000) NGRP= 1027(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= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(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= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(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= 3996(MAXA= 36000) NBOND= 3247(MAXB= 36000) NTHETA= 3837(MAXT= 36000) NGRP= 877(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= 4644(MAXA= 36000) NBOND= 3679(MAXB= 36000) NTHETA= 4053(MAXT= 36000) NGRP= 1093(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= 4056(MAXA= 36000) NBOND= 3287(MAXB= 36000) NTHETA= 3857(MAXT= 36000) NGRP= 897(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= 4704(MAXA= 36000) NBOND= 3719(MAXB= 36000) NTHETA= 4073(MAXT= 36000) NGRP= 1113(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= 4284(MAXA= 36000) NBOND= 3439(MAXB= 36000) NTHETA= 3933(MAXT= 36000) NGRP= 973(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= 4932(MAXA= 36000) NBOND= 3871(MAXB= 36000) NTHETA= 4149(MAXT= 36000) NGRP= 1189(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= 4329(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 988(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 4329(MAXA= 36000) NBOND= 3469(MAXB= 36000) NTHETA= 3948(MAXT= 36000) NGRP= 988(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= 4977(MAXA= 36000) NBOND= 3901(MAXB= 36000) NTHETA= 4164(MAXT= 36000) NGRP= 1204(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= 4413(MAXA= 36000) NBOND= 3525(MAXB= 36000) NTHETA= 3976(MAXT= 36000) NGRP= 1016(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= 5061(MAXA= 36000) NBOND= 3957(MAXB= 36000) NTHETA= 4192(MAXT= 36000) NGRP= 1232(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= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(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= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(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= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(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= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(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= 4515(MAXA= 36000) NBOND= 3593(MAXB= 36000) NTHETA= 4010(MAXT= 36000) NGRP= 1050(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= 5163(MAXA= 36000) NBOND= 4025(MAXB= 36000) NTHETA= 4226(MAXT= 36000) NGRP= 1266(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= 4635(MAXA= 36000) NBOND= 3673(MAXB= 36000) NTHETA= 4050(MAXT= 36000) NGRP= 1090(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= 5283(MAXA= 36000) NBOND= 4105(MAXB= 36000) NTHETA= 4266(MAXT= 36000) NGRP= 1306(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= 4812(MAXA= 36000) NBOND= 3791(MAXB= 36000) NTHETA= 4109(MAXT= 36000) NGRP= 1149(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= 5460(MAXA= 36000) NBOND= 4223(MAXB= 36000) NTHETA= 4325(MAXT= 36000) NGRP= 1365(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4827(MAXA= 36000) NBOND= 3801(MAXB= 36000) NTHETA= 4114(MAXT= 36000) NGRP= 1154(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= 5475(MAXA= 36000) NBOND= 4233(MAXB= 36000) NTHETA= 4330(MAXT= 36000) NGRP= 1370(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 5502(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4339(MAXT= 36000) NGRP= 1379(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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= 4854(MAXA= 36000) NBOND= 3819(MAXB= 36000) NTHETA= 4123(MAXT= 36000) NGRP= 1163(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 4854 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 3 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 1 atoms have been selected out of 4854 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4854 SELRPN: 2 atoms have been selected out of 4854 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4854 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 4854 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4854 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4854 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4854 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3177 atoms have been selected out of 4854 SELRPN: 3177 atoms have been selected out of 4854 SELRPN: 3177 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4854 SELRPN: 1677 atoms have been selected out of 4854 SELRPN: 1677 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9531 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12574 exclusions, 4287 interactions(1-4) and 8287 GB exclusions NBONDS: found 473903 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8640.480 grad(E)=19.393 E(BOND)=408.009 E(ANGL)=184.326 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=857.626 E(ELEC)=-10898.607 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8727.913 grad(E)=18.475 E(BOND)=413.082 E(ANGL)=191.634 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=849.138 E(ELEC)=-10989.935 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8840.289 grad(E)=18.207 E(BOND)=490.373 E(ANGL)=301.188 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=824.810 E(ELEC)=-11264.827 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8987.748 grad(E)=17.557 E(BOND)=601.293 E(ANGL)=233.399 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=806.725 E(ELEC)=-11437.331 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9051.360 grad(E)=17.745 E(BOND)=807.843 E(ANGL)=192.116 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=786.947 E(ELEC)=-11646.433 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9257.952 grad(E)=17.524 E(BOND)=845.356 E(ANGL)=194.328 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=789.866 E(ELEC)=-11895.667 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9395.117 grad(E)=18.589 E(BOND)=1125.753 E(ANGL)=214.505 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=808.539 E(ELEC)=-12352.081 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9726.699 grad(E)=20.290 E(BOND)=1011.799 E(ANGL)=272.902 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=861.920 E(ELEC)=-12681.488 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9727.427 grad(E)=20.031 E(BOND)=1011.284 E(ANGL)=261.863 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=858.297 E(ELEC)=-12667.037 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10087.594 grad(E)=18.820 E(BOND)=979.043 E(ANGL)=251.941 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=910.882 E(ELEC)=-13037.627 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10087.844 grad(E)=18.739 E(BOND)=976.736 E(ANGL)=246.892 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=908.793 E(ELEC)=-13028.432 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10229.051 grad(E)=18.008 E(BOND)=745.437 E(ANGL)=229.328 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=902.517 E(ELEC)=-12914.500 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10236.820 grad(E)=17.556 E(BOND)=776.400 E(ANGL)=211.124 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=903.315 E(ELEC)=-12935.824 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10302.991 grad(E)=17.254 E(BOND)=692.994 E(ANGL)=196.021 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=900.305 E(ELEC)=-12900.477 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10320.204 grad(E)=17.467 E(BOND)=643.026 E(ANGL)=201.408 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=898.333 E(ELEC)=-12871.138 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474052 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10370.609 grad(E)=17.707 E(BOND)=578.905 E(ANGL)=276.927 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=883.587 E(ELEC)=-12918.194 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10375.067 grad(E)=17.412 E(BOND)=590.147 E(ANGL)=247.893 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=886.486 E(ELEC)=-12907.759 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10453.552 grad(E)=17.318 E(BOND)=555.082 E(ANGL)=242.815 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=878.915 E(ELEC)=-12938.530 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-10538.164 grad(E)=17.887 E(BOND)=559.206 E(ANGL)=239.937 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=871.087 E(ELEC)=-13016.561 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10729.705 grad(E)=17.985 E(BOND)=671.199 E(ANGL)=220.237 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=845.625 E(ELEC)=-13274.932 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10736.034 grad(E)=18.326 E(BOND)=712.419 E(ANGL)=232.111 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=843.250 E(ELEC)=-13331.980 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10768.024 grad(E)=18.732 E(BOND)=1065.345 E(ANGL)=256.368 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=816.154 E(ELEC)=-13714.057 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10845.506 grad(E)=17.292 E(BOND)=863.768 E(ANGL)=199.100 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=825.060 E(ELEC)=-13541.600 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10883.401 grad(E)=17.186 E(BOND)=810.104 E(ANGL)=196.914 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=822.738 E(ELEC)=-13521.324 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10918.532 grad(E)=17.478 E(BOND)=728.509 E(ANGL)=203.084 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=818.536 E(ELEC)=-13476.827 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10970.182 grad(E)=17.783 E(BOND)=677.325 E(ANGL)=246.144 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=826.270 E(ELEC)=-13528.088 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10975.719 grad(E)=17.431 E(BOND)=685.443 E(ANGL)=222.782 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=823.940 E(ELEC)=-13516.051 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11034.065 grad(E)=17.485 E(BOND)=675.074 E(ANGL)=237.040 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=839.356 E(ELEC)=-13593.700 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-11042.457 grad(E)=17.747 E(BOND)=684.903 E(ANGL)=252.889 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=851.031 E(ELEC)=-13639.448 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-11099.265 grad(E)=17.339 E(BOND)=659.632 E(ANGL)=206.921 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=864.212 E(ELEC)=-13638.196 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11100.061 grad(E)=17.258 E(BOND)=661.034 E(ANGL)=206.384 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=862.673 E(ELEC)=-13638.319 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474273 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-11136.823 grad(E)=17.168 E(BOND)=665.976 E(ANGL)=202.197 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=866.855 E(ELEC)=-13680.019 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-11195.170 grad(E)=17.585 E(BOND)=729.316 E(ANGL)=220.404 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=888.208 E(ELEC)=-13841.264 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11248.825 grad(E)=17.993 E(BOND)=861.426 E(ANGL)=235.245 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=912.053 E(ELEC)=-14065.716 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-11262.182 grad(E)=17.439 E(BOND)=807.485 E(ANGL)=214.650 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=902.735 E(ELEC)=-13995.219 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-11347.945 grad(E)=17.191 E(BOND)=753.844 E(ANGL)=204.549 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=922.108 E(ELEC)=-14036.613 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0007 ----------------------- | Etotal =-11390.955 grad(E)=17.336 E(BOND)=734.341 E(ANGL)=203.331 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=957.242 E(ELEC)=-14094.035 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-11369.023 grad(E)=18.940 E(BOND)=721.635 E(ANGL)=337.961 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=1001.868 E(ELEC)=-14238.654 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-11439.050 grad(E)=17.316 E(BOND)=709.735 E(ANGL)=229.373 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=975.239 E(ELEC)=-14161.563 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-11481.777 grad(E)=17.146 E(BOND)=658.957 E(ANGL)=211.583 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=989.335 E(ELEC)=-14149.820 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4854 X-PLOR> vector do (refx=x) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1908 atoms have been selected out of 4854 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4854 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4854 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4854 SELRPN: 0 atoms have been selected out of 4854 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14562 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12574 exclusions, 4287 interactions(1-4) and 8287 GB exclusions NBONDS: found 474887 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 =-11481.777 grad(E)=17.146 E(BOND)=658.957 E(ANGL)=211.583 | | E(DIHE)=716.258 E(IMPR)=64.123 E(VDW )=989.335 E(ELEC)=-14149.820 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=23.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11498.766 grad(E)=16.832 E(BOND)=644.985 E(ANGL)=210.713 | | E(DIHE)=716.223 E(IMPR)=63.986 E(VDW )=988.072 E(ELEC)=-14150.449 | | E(HARM)=0.001 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=23.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11637.465 grad(E)=14.046 E(BOND)=532.135 E(ANGL)=203.926 | | E(DIHE)=715.905 E(IMPR)=62.796 E(VDW )=976.837 E(ELEC)=-14156.110 | | E(HARM)=0.051 E(CDIH)=4.019 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= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11946.190 grad(E)=6.807 E(BOND)=317.631 E(ANGL)=196.935 | | E(DIHE)=714.328 E(IMPR)=58.275 E(VDW )=924.884 E(ELEC)=-14183.858 | | E(HARM)=1.495 E(CDIH)=2.739 E(NCS )=0.000 E(NOE )=21.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-12054.191 grad(E)=4.456 E(BOND)=289.513 E(ANGL)=178.537 | | E(DIHE)=713.693 E(IMPR)=54.479 E(VDW )=891.053 E(ELEC)=-14205.532 | | E(HARM)=1.999 E(CDIH)=2.509 E(NCS )=0.000 E(NOE )=19.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-12086.117 grad(E)=5.839 E(BOND)=317.998 E(ANGL)=169.260 | | E(DIHE)=713.116 E(IMPR)=52.814 E(VDW )=862.451 E(ELEC)=-14225.280 | | E(HARM)=2.886 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=17.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-12230.024 grad(E)=4.353 E(BOND)=310.900 E(ANGL)=157.143 | | E(DIHE)=710.843 E(IMPR)=52.757 E(VDW )=795.144 E(ELEC)=-14279.882 | | E(HARM)=5.636 E(CDIH)=3.454 E(NCS )=0.000 E(NOE )=13.981 | | 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= 8 ------ stepsize= 0.0003 ----------------------- | Etotal =-12257.031 grad(E)=6.270 E(BOND)=351.530 E(ANGL)=161.481 | | E(DIHE)=709.371 E(IMPR)=54.135 E(VDW )=757.058 E(ELEC)=-14315.688 | | E(HARM)=8.545 E(CDIH)=4.783 E(NCS )=0.000 E(NOE )=11.754 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0006 ----------------------- | Etotal =-12401.249 grad(E)=6.097 E(BOND)=376.627 E(ANGL)=182.484 | | E(DIHE)=703.372 E(IMPR)=63.136 E(VDW )=657.045 E(ELEC)=-14418.865 | | E(HARM)=21.469 E(CDIH)=6.566 E(NCS )=0.000 E(NOE )=6.916 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-12404.411 grad(E)=5.245 E(BOND)=359.342 E(ANGL)=175.534 | | E(DIHE)=704.111 E(IMPR)=61.389 E(VDW )=668.066 E(ELEC)=-14405.736 | | E(HARM)=19.350 E(CDIH)=6.154 E(NCS )=0.000 E(NOE )=7.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-12498.552 grad(E)=5.169 E(BOND)=339.975 E(ANGL)=196.546 | | E(DIHE)=700.708 E(IMPR)=67.826 E(VDW )=621.118 E(ELEC)=-14465.915 | | E(HARM)=30.809 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=5.594 | | 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= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12499.265 grad(E)=4.740 E(BOND)=335.361 E(ANGL)=193.571 | | E(DIHE)=700.967 E(IMPR)=67.227 E(VDW )=624.492 E(ELEC)=-14461.143 | | E(HARM)=29.737 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474808 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0005 ----------------------- | Etotal =-12589.231 grad(E)=3.682 E(BOND)=304.613 E(ANGL)=199.292 | | E(DIHE)=698.742 E(IMPR)=73.944 E(VDW )=596.491 E(ELEC)=-14510.665 | | E(HARM)=40.619 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=5.127 | | 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= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-12592.421 grad(E)=4.356 E(BOND)=310.609 E(ANGL)=203.071 | | E(DIHE)=698.277 E(IMPR)=75.748 E(VDW )=590.802 E(ELEC)=-14521.856 | | E(HARM)=43.487 E(CDIH)=2.382 E(NCS )=0.000 E(NOE )=5.059 | | 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= 15 ------ stepsize= 0.0006 ----------------------- | Etotal =-12656.967 grad(E)=4.931 E(BOND)=317.354 E(ANGL)=207.441 | | E(DIHE)=695.529 E(IMPR)=82.019 E(VDW )=562.961 E(ELEC)=-14586.572 | | E(HARM)=57.969 E(CDIH)=1.197 E(NCS )=0.000 E(NOE )=5.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-12659.669 grad(E)=4.048 E(BOND)=305.501 E(ANGL)=204.981 | | E(DIHE)=695.963 E(IMPR)=80.801 E(VDW )=567.234 E(ELEC)=-14575.812 | | E(HARM)=55.292 E(CDIH)=1.273 E(NCS )=0.000 E(NOE )=5.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12734.034 grad(E)=3.181 E(BOND)=295.496 E(ANGL)=192.655 | | E(DIHE)=694.610 E(IMPR)=85.035 E(VDW )=551.644 E(ELEC)=-14627.046 | | E(HARM)=66.714 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=5.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12739.939 grad(E)=4.097 E(BOND)=307.213 E(ANGL)=192.323 | | E(DIHE)=694.141 E(IMPR)=86.944 E(VDW )=546.533 E(ELEC)=-14646.011 | | E(HARM)=71.569 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=5.570 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0007 ----------------------- | Etotal =-12807.715 grad(E)=4.736 E(BOND)=320.592 E(ANGL)=191.614 | | E(DIHE)=693.099 E(IMPR)=91.862 E(VDW )=530.012 E(ELEC)=-14736.671 | | E(HARM)=92.162 E(CDIH)=3.429 E(NCS )=0.000 E(NOE )=6.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-12809.421 grad(E)=4.064 E(BOND)=311.004 E(ANGL)=189.554 | | E(DIHE)=693.225 E(IMPR)=91.012 E(VDW )=531.926 E(ELEC)=-14724.406 | | E(HARM)=89.068 E(CDIH)=3.117 E(NCS )=0.000 E(NOE )=6.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12868.733 grad(E)=3.990 E(BOND)=319.456 E(ANGL)=196.626 | | E(DIHE)=692.116 E(IMPR)=91.938 E(VDW )=520.356 E(ELEC)=-14807.611 | | E(HARM)=108.875 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=6.742 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12869.514 grad(E)=3.565 E(BOND)=313.520 E(ANGL)=194.661 | | E(DIHE)=692.222 E(IMPR)=91.750 E(VDW )=521.350 E(ELEC)=-14799.098 | | E(HARM)=106.655 E(CDIH)=2.766 E(NCS )=0.000 E(NOE )=6.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12920.987 grad(E)=3.125 E(BOND)=310.570 E(ANGL)=191.090 | | E(DIHE)=691.249 E(IMPR)=92.348 E(VDW )=518.721 E(ELEC)=-14855.369 | | E(HARM)=121.147 E(CDIH)=2.171 E(NCS )=0.000 E(NOE )=7.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-12921.528 grad(E)=3.455 E(BOND)=314.230 E(ANGL)=191.563 | | E(DIHE)=691.145 E(IMPR)=92.485 E(VDW )=518.551 E(ELEC)=-14861.757 | | E(HARM)=122.936 E(CDIH)=2.174 E(NCS )=0.000 E(NOE )=7.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12970.506 grad(E)=3.492 E(BOND)=325.011 E(ANGL)=186.911 | | E(DIHE)=689.940 E(IMPR)=90.665 E(VDW )=518.122 E(ELEC)=-14930.357 | | E(HARM)=139.974 E(CDIH)=1.961 E(NCS )=0.000 E(NOE )=7.266 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-12970.507 grad(E)=3.482 E(BOND)=324.874 E(ANGL)=186.899 | | E(DIHE)=689.944 E(IMPR)=90.668 E(VDW )=518.120 E(ELEC)=-14930.156 | | E(HARM)=139.920 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=7.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-13026.217 grad(E)=2.944 E(BOND)=322.216 E(ANGL)=188.147 | | E(DIHE)=688.029 E(IMPR)=88.304 E(VDW )=517.125 E(ELEC)=-14997.656 | | E(HARM)=158.751 E(CDIH)=1.707 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-13027.342 grad(E)=3.381 E(BOND)=327.497 E(ANGL)=189.902 | | E(DIHE)=687.716 E(IMPR)=88.044 E(VDW )=517.215 E(ELEC)=-15008.732 | | E(HARM)=162.112 E(CDIH)=1.724 E(NCS )=0.000 E(NOE )=7.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-13068.904 grad(E)=3.835 E(BOND)=323.151 E(ANGL)=198.201 | | E(DIHE)=685.070 E(IMPR)=86.229 E(VDW )=520.944 E(ELEC)=-15076.148 | | E(HARM)=184.990 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=7.144 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-13071.102 grad(E)=3.078 E(BOND)=316.644 E(ANGL)=194.912 | | E(DIHE)=685.555 E(IMPR)=86.437 E(VDW )=520.013 E(ELEC)=-15063.781 | | E(HARM)=180.509 E(CDIH)=1.497 E(NCS )=0.000 E(NOE )=7.111 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-13108.008 grad(E)=2.840 E(BOND)=308.179 E(ANGL)=197.065 | | E(DIHE)=683.664 E(IMPR)=84.993 E(VDW )=525.477 E(ELEC)=-15111.520 | | E(HARM)=195.619 E(CDIH)=1.238 E(NCS )=0.000 E(NOE )=7.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-13108.022 grad(E)=2.896 E(BOND)=308.554 E(ANGL)=197.229 | | E(DIHE)=683.627 E(IMPR)=84.972 E(VDW )=525.602 E(ELEC)=-15112.471 | | E(HARM)=195.938 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0005 ----------------------- | Etotal =-13144.553 grad(E)=2.683 E(BOND)=304.098 E(ANGL)=198.544 | | E(DIHE)=681.118 E(IMPR)=83.976 E(VDW )=530.854 E(ELEC)=-15161.830 | | E(HARM)=209.676 E(CDIH)=1.456 E(NCS )=0.000 E(NOE )=7.554 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 474937 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-13145.038 grad(E)=3.008 E(BOND)=306.726 E(ANGL)=199.424 | | E(DIHE)=680.809 E(IMPR)=83.896 E(VDW )=531.637 E(ELEC)=-15168.232 | | E(HARM)=211.579 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=7.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-13183.567 grad(E)=2.877 E(BOND)=308.450 E(ANGL)=201.930 | | E(DIHE)=678.493 E(IMPR)=81.896 E(VDW )=538.556 E(ELEC)=-15230.487 | | E(HARM)=227.891 E(CDIH)=1.903 E(NCS )=0.000 E(NOE )=7.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-13183.631 grad(E)=2.997 E(BOND)=309.673 E(ANGL)=202.335 | | E(DIHE)=678.405 E(IMPR)=81.833 E(VDW )=538.894 E(ELEC)=-15233.157 | | E(HARM)=228.643 E(CDIH)=1.930 E(NCS )=0.000 E(NOE )=7.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-13221.264 grad(E)=2.861 E(BOND)=317.524 E(ANGL)=204.087 | | E(DIHE)=676.756 E(IMPR)=80.659 E(VDW )=548.210 E(ELEC)=-15303.988 | | E(HARM)=245.754 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-13221.278 grad(E)=2.806 E(BOND)=316.846 E(ANGL)=203.916 | | E(DIHE)=676.783 E(IMPR)=80.671 E(VDW )=548.013 E(ELEC)=-15302.633 | | E(HARM)=245.402 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=8.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0006 ----------------------- | Etotal =-13254.196 grad(E)=2.828 E(BOND)=326.987 E(ANGL)=206.412 | | E(DIHE)=675.030 E(IMPR)=79.280 E(VDW )=556.507 E(ELEC)=-15368.510 | | E(HARM)=259.932 E(CDIH)=1.582 E(NCS )=0.000 E(NOE )=8.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-13254.197 grad(E)=2.841 E(BOND)=327.148 E(ANGL)=206.446 | | E(DIHE)=675.023 E(IMPR)=79.276 E(VDW )=556.549 E(ELEC)=-15368.812 | | E(HARM)=260.003 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=8.585 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13514.201 grad(E)=2.906 E(BOND)=327.148 E(ANGL)=206.446 | | E(DIHE)=675.023 E(IMPR)=79.276 E(VDW )=556.549 E(ELEC)=-15368.812 | | E(HARM)=0.000 E(CDIH)=1.584 E(NCS )=0.000 E(NOE )=8.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13522.825 grad(E)=2.180 E(BOND)=320.435 E(ANGL)=204.639 | | E(DIHE)=674.973 E(IMPR)=79.383 E(VDW )=556.150 E(ELEC)=-15368.369 | | E(HARM)=0.006 E(CDIH)=1.427 E(NCS )=0.000 E(NOE )=8.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13532.378 grad(E)=2.035 E(BOND)=314.413 E(ANGL)=201.079 | | E(DIHE)=674.849 E(IMPR)=79.683 E(VDW )=555.136 E(ELEC)=-15367.204 | | E(HARM)=0.076 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=8.397 | | 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= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13546.638 grad(E)=1.535 E(BOND)=307.680 E(ANGL)=196.819 | | E(DIHE)=674.625 E(IMPR)=79.782 E(VDW )=554.153 E(ELEC)=-15369.245 | | E(HARM)=0.169 E(CDIH)=1.130 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-13554.556 grad(E)=2.325 E(BOND)=307.704 E(ANGL)=192.972 | | E(DIHE)=674.327 E(IMPR)=80.052 E(VDW )=552.835 E(ELEC)=-15372.287 | | E(HARM)=0.468 E(CDIH)=1.319 E(NCS )=0.000 E(NOE )=8.054 | | 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= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-13578.728 grad(E)=2.165 E(BOND)=303.309 E(ANGL)=190.643 | | E(DIHE)=673.984 E(IMPR)=81.337 E(VDW )=550.971 E(ELEC)=-15389.645 | | E(HARM)=1.455 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=7.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-13578.933 grad(E)=2.365 E(BOND)=304.367 E(ANGL)=190.953 | | E(DIHE)=673.959 E(IMPR)=81.501 E(VDW )=550.820 E(ELEC)=-15391.397 | | E(HARM)=1.596 E(CDIH)=1.541 E(NCS )=0.000 E(NOE )=7.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13602.858 grad(E)=2.401 E(BOND)=307.164 E(ANGL)=194.233 | | E(DIHE)=673.407 E(IMPR)=83.779 E(VDW )=548.572 E(ELEC)=-15422.703 | | E(HARM)=3.672 E(CDIH)=1.652 E(NCS )=0.000 E(NOE )=7.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-13602.870 grad(E)=2.348 E(BOND)=306.745 E(ANGL)=194.037 | | E(DIHE)=673.418 E(IMPR)=83.721 E(VDW )=548.610 E(ELEC)=-15422.025 | | E(HARM)=3.615 E(CDIH)=1.637 E(NCS )=0.000 E(NOE )=7.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0006 ----------------------- | Etotal =-13628.194 grad(E)=2.162 E(BOND)=313.733 E(ANGL)=201.532 | | E(DIHE)=672.313 E(IMPR)=86.468 E(VDW )=548.454 E(ELEC)=-15465.346 | | E(HARM)=6.724 E(CDIH)=0.772 E(NCS )=0.000 E(NOE )=7.158 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-13628.351 grad(E)=2.336 E(BOND)=315.778 E(ANGL)=202.539 | | E(DIHE)=672.220 E(IMPR)=86.730 E(VDW )=548.491 E(ELEC)=-15469.039 | | E(HARM)=7.048 E(CDIH)=0.733 E(NCS )=0.000 E(NOE )=7.148 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-13652.629 grad(E)=2.669 E(BOND)=325.530 E(ANGL)=212.025 | | E(DIHE)=671.263 E(IMPR)=90.068 E(VDW )=553.168 E(ELEC)=-15524.307 | | E(HARM)=11.881 E(CDIH)=0.807 E(NCS )=0.000 E(NOE )=6.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-13652.667 grad(E)=2.565 E(BOND)=324.428 E(ANGL)=211.497 | | E(DIHE)=671.298 E(IMPR)=89.930 E(VDW )=552.968 E(ELEC)=-15522.190 | | E(HARM)=11.665 E(CDIH)=0.793 E(NCS )=0.000 E(NOE )=6.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13682.297 grad(E)=2.007 E(BOND)=325.619 E(ANGL)=218.088 | | E(DIHE)=669.996 E(IMPR)=92.973 E(VDW )=559.531 E(ELEC)=-15573.508 | | E(HARM)=17.750 E(CDIH)=0.687 E(NCS )=0.000 E(NOE )=6.567 | | 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= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =-13683.827 grad(E)=2.471 E(BOND)=330.970 E(ANGL)=221.235 | | E(DIHE)=669.643 E(IMPR)=93.912 E(VDW )=561.596 E(ELEC)=-15588.229 | | E(HARM)=19.803 E(CDIH)=0.755 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-13711.923 grad(E)=2.750 E(BOND)=331.678 E(ANGL)=229.382 | | E(DIHE)=668.029 E(IMPR)=96.266 E(VDW )=571.051 E(ELEC)=-15645.178 | | E(HARM)=29.513 E(CDIH)=1.320 E(NCS )=0.000 E(NOE )=6.017 | | 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= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-13711.947 grad(E)=2.671 E(BOND)=331.066 E(ANGL)=228.997 | | E(DIHE)=668.071 E(IMPR)=96.191 E(VDW )=570.761 E(ELEC)=-15643.554 | | E(HARM)=29.201 E(CDIH)=1.294 E(NCS )=0.000 E(NOE )=6.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13745.177 grad(E)=2.415 E(BOND)=328.705 E(ANGL)=236.284 | | E(DIHE)=666.943 E(IMPR)=97.152 E(VDW )=580.392 E(ELEC)=-15702.617 | | E(HARM)=40.723 E(CDIH)=1.403 E(NCS )=0.000 E(NOE )=5.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475216 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13746.232 grad(E)=2.872 E(BOND)=332.712 E(ANGL)=238.822 | | E(DIHE)=666.726 E(IMPR)=97.424 E(VDW )=582.601 E(ELEC)=-15715.318 | | E(HARM)=43.510 E(CDIH)=1.469 E(NCS )=0.000 E(NOE )=5.820 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13785.398 grad(E)=2.598 E(BOND)=327.802 E(ANGL)=242.931 | | E(DIHE)=665.113 E(IMPR)=97.178 E(VDW )=596.772 E(ELEC)=-15783.868 | | E(HARM)=60.850 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=5.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0001 ----------------------- | Etotal =-13786.191 grad(E)=2.980 E(BOND)=331.147 E(ANGL)=244.520 | | E(DIHE)=664.864 E(IMPR)=97.210 E(VDW )=599.257 E(ELEC)=-15795.258 | | E(HARM)=64.065 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=5.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13824.229 grad(E)=3.206 E(BOND)=329.212 E(ANGL)=245.316 | | E(DIHE)=662.770 E(IMPR)=95.980 E(VDW )=618.080 E(ELEC)=-15870.778 | | E(HARM)=88.233 E(CDIH)=1.259 E(NCS )=0.000 E(NOE )=5.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13824.300 grad(E)=3.075 E(BOND)=328.090 E(ANGL)=245.029 | | E(DIHE)=662.854 E(IMPR)=96.012 E(VDW )=617.263 E(ELEC)=-15867.641 | | E(HARM)=87.138 E(CDIH)=1.258 E(NCS )=0.000 E(NOE )=5.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13863.859 grad(E)=2.808 E(BOND)=330.125 E(ANGL)=241.985 | | E(DIHE)=661.367 E(IMPR)=94.013 E(VDW )=635.792 E(ELEC)=-15947.307 | | E(HARM)=113.286 E(CDIH)=1.184 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= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-13863.909 grad(E)=2.909 E(BOND)=331.221 E(ANGL)=242.101 | | E(DIHE)=661.315 E(IMPR)=93.956 E(VDW )=636.514 E(ELEC)=-15950.257 | | E(HARM)=114.332 E(CDIH)=1.209 E(NCS )=0.000 E(NOE )=5.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13896.703 grad(E)=2.901 E(BOND)=336.516 E(ANGL)=241.317 | | E(DIHE)=659.564 E(IMPR)=91.761 E(VDW )=654.197 E(ELEC)=-16028.315 | | E(HARM)=141.335 E(CDIH)=0.930 E(NCS )=0.000 E(NOE )=5.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-13896.884 grad(E)=2.695 E(BOND)=334.370 E(ANGL)=240.948 | | E(DIHE)=659.681 E(IMPR)=91.882 E(VDW )=652.905 E(ELEC)=-16022.888 | | E(HARM)=139.345 E(CDIH)=0.912 E(NCS )=0.000 E(NOE )=5.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13924.829 grad(E)=2.298 E(BOND)=340.526 E(ANGL)=238.020 | | E(DIHE)=657.792 E(IMPR)=90.731 E(VDW )=665.602 E(ELEC)=-16086.580 | | E(HARM)=161.838 E(CDIH)=0.946 E(NCS )=0.000 E(NOE )=6.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13924.832 grad(E)=2.275 E(BOND)=340.254 E(ANGL)=238.002 | | E(DIHE)=657.810 E(IMPR)=90.739 E(VDW )=665.466 E(ELEC)=-16085.933 | | E(HARM)=161.598 E(CDIH)=0.938 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-13946.159 grad(E)=2.066 E(BOND)=341.126 E(ANGL)=232.756 | | E(DIHE)=656.969 E(IMPR)=90.041 E(VDW )=674.648 E(ELEC)=-16126.407 | | E(HARM)=177.227 E(CDIH)=0.868 E(NCS )=0.000 E(NOE )=6.613 | | 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= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-13946.266 grad(E)=2.217 E(BOND)=342.339 E(ANGL)=232.603 | | E(DIHE)=656.909 E(IMPR)=90.011 E(VDW )=675.381 E(ELEC)=-16129.503 | | E(HARM)=178.467 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=6.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0006 ----------------------- | Etotal =-13966.449 grad(E)=2.241 E(BOND)=340.095 E(ANGL)=229.769 | | E(DIHE)=655.851 E(IMPR)=89.593 E(VDW )=684.967 E(ELEC)=-16169.250 | | E(HARM)=194.322 E(CDIH)=1.178 E(NCS )=0.000 E(NOE )=7.026 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-13966.452 grad(E)=2.214 E(BOND)=339.942 E(ANGL)=229.759 | | E(DIHE)=655.863 E(IMPR)=89.594 E(VDW )=684.848 E(ELEC)=-16168.777 | | E(HARM)=194.126 E(CDIH)=1.173 E(NCS )=0.000 E(NOE )=7.020 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13986.820 grad(E)=1.942 E(BOND)=331.057 E(ANGL)=229.295 | | E(DIHE)=654.429 E(IMPR)=89.896 E(VDW )=695.072 E(ELEC)=-16204.763 | | E(HARM)=209.490 E(CDIH)=1.318 E(NCS )=0.000 E(NOE )=7.387 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13986.822 grad(E)=1.961 E(BOND)=331.113 E(ANGL)=229.330 | | E(DIHE)=654.415 E(IMPR)=89.902 E(VDW )=695.179 E(ELEC)=-16205.123 | | E(HARM)=209.650 E(CDIH)=1.321 E(NCS )=0.000 E(NOE )=7.391 | | 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-14001.414 grad(E)=2.125 E(BOND)=325.591 E(ANGL)=227.817 | | E(DIHE)=653.502 E(IMPR)=90.541 E(VDW )=702.831 E(ELEC)=-16231.528 | | E(HARM)=221.106 E(CDIH)=1.243 E(NCS )=0.000 E(NOE )=7.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-14001.517 grad(E)=1.956 E(BOND)=325.082 E(ANGL)=227.734 | | E(DIHE)=653.570 E(IMPR)=90.479 E(VDW )=702.216 E(ELEC)=-16229.483 | | E(HARM)=220.190 E(CDIH)=1.224 E(NCS )=0.000 E(NOE )=7.472 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-14020.902 grad(E)=1.661 E(BOND)=326.730 E(ANGL)=228.738 | | E(DIHE)=652.460 E(IMPR)=91.614 E(VDW )=704.602 E(ELEC)=-16263.455 | | E(HARM)=229.627 E(CDIH)=1.435 E(NCS )=0.000 E(NOE )=7.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-14023.194 grad(E)=2.271 E(BOND)=332.445 E(ANGL)=230.626 | | E(DIHE)=651.953 E(IMPR)=92.247 E(VDW )=705.945 E(ELEC)=-16279.892 | | E(HARM)=234.441 E(CDIH)=1.722 E(NCS )=0.000 E(NOE )=7.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 475945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-14041.305 grad(E)=2.379 E(BOND)=342.770 E(ANGL)=240.838 | | E(DIHE)=649.951 E(IMPR)=94.058 E(VDW )=707.226 E(ELEC)=-16333.514 | | E(HARM)=248.912 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4854 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4854 atoms have been selected out of 4854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22620 8.10235 6.59121 velocity [A/ps] : 0.00892 -0.01606 -0.00998 ang. mom. [amu A/ps] : 8851.04309 114637.89075 -76402.63787 kin. ener. [Kcal/mol] : 0.12671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22620 8.10235 6.59121 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)=-12872.584 E(kin)=1417.633 temperature=97.979 | | Etotal =-14290.218 grad(E)=2.462 E(BOND)=342.770 E(ANGL)=240.838 | | E(DIHE)=649.951 E(IMPR)=94.058 E(VDW )=707.226 E(ELEC)=-16333.514 | | E(HARM)=0.000 E(CDIH)=1.268 E(NCS )=0.000 E(NOE )=7.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11529.928 E(kin)=1295.125 temperature=89.512 | | Etotal =-12825.053 grad(E)=16.418 E(BOND)=773.723 E(ANGL)=562.000 | | E(DIHE)=645.211 E(IMPR)=117.789 E(VDW )=665.079 E(ELEC)=-16059.778 | | E(HARM)=460.734 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=7.621 | | 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)=-12027.883 E(kin)=1230.973 temperature=85.078 | | Etotal =-13258.856 grad(E)=13.482 E(BOND)=614.657 E(ANGL)=464.777 | | E(DIHE)=647.881 E(IMPR)=108.229 E(VDW )=729.506 E(ELEC)=-16193.070 | | E(HARM)=356.894 E(CDIH)=2.185 E(NCS )=0.000 E(NOE )=10.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=426.581 E(kin)=148.719 temperature=10.279 | | Etotal =344.651 grad(E)=2.300 E(BOND)=77.209 E(ANGL)=70.974 | | E(DIHE)=1.674 E(IMPR)=8.374 E(VDW )=34.827 E(ELEC)=98.376 | | E(HARM)=161.266 E(CDIH)=0.632 E(NCS )=0.000 E(NOE )=1.532 | | 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 476727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476486 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11703.069 E(kin)=1452.890 temperature=100.416 | | Etotal =-13155.959 grad(E)=15.626 E(BOND)=626.746 E(ANGL)=548.943 | | E(DIHE)=645.338 E(IMPR)=115.992 E(VDW )=777.936 E(ELEC)=-16308.468 | | E(HARM)=427.237 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=8.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11592.024 E(kin)=1481.230 temperature=102.375 | | Etotal =-13073.254 grad(E)=14.706 E(BOND)=652.675 E(ANGL)=520.807 | | E(DIHE)=645.239 E(IMPR)=122.573 E(VDW )=715.357 E(ELEC)=-16216.323 | | E(HARM)=472.572 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=11.146 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.997 E(kin)=98.372 temperature=6.799 | | Etotal =113.242 grad(E)=1.474 E(BOND)=68.175 E(ANGL)=50.540 | | E(DIHE)=1.385 E(IMPR)=4.188 E(VDW )=33.930 E(ELEC)=84.449 | | E(HARM)=27.957 E(CDIH)=0.667 E(NCS )=0.000 E(NOE )=1.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11809.953 E(kin)=1356.102 temperature=93.726 | | Etotal =-13166.055 grad(E)=14.094 E(BOND)=633.666 E(ANGL)=492.792 | | E(DIHE)=646.560 E(IMPR)=115.401 E(VDW )=722.432 E(ELEC)=-16204.696 | | E(HARM)=414.733 E(CDIH)=2.441 E(NCS )=0.000 E(NOE )=10.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=374.228 E(kin)=177.635 temperature=12.277 | | Etotal =272.793 grad(E)=2.026 E(BOND)=75.272 E(ANGL)=67.681 | | E(DIHE)=2.026 E(IMPR)=9.760 E(VDW )=35.102 E(ELEC)=92.412 | | E(HARM)=129.382 E(CDIH)=0.698 E(NCS )=0.000 E(NOE )=1.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476025 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11668.618 E(kin)=1527.631 temperature=105.582 | | Etotal =-13196.249 grad(E)=13.605 E(BOND)=627.736 E(ANGL)=470.862 | | E(DIHE)=654.704 E(IMPR)=114.986 E(VDW )=688.239 E(ELEC)=-16216.716 | | E(HARM)=449.871 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=11.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11685.328 E(kin)=1443.345 temperature=99.756 | | Etotal =-13128.673 grad(E)=14.402 E(BOND)=642.084 E(ANGL)=507.426 | | E(DIHE)=647.016 E(IMPR)=113.807 E(VDW )=734.813 E(ELEC)=-16224.858 | | E(HARM)=438.032 E(CDIH)=2.899 E(NCS )=0.000 E(NOE )=10.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.627 E(kin)=82.503 temperature=5.702 | | Etotal =80.106 grad(E)=1.237 E(BOND)=62.121 E(ANGL)=35.275 | | E(DIHE)=3.021 E(IMPR)=1.538 E(VDW )=30.969 E(ELEC)=38.010 | | E(HARM)=12.316 E(CDIH)=0.651 E(NCS )=0.000 E(NOE )=1.395 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11768.412 E(kin)=1385.183 temperature=95.736 | | Etotal =-13153.594 grad(E)=14.197 E(BOND)=636.472 E(ANGL)=497.670 | | E(DIHE)=646.712 E(IMPR)=114.870 E(VDW )=726.559 E(ELEC)=-16211.417 | | E(HARM)=422.500 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=10.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=311.359 E(kin)=158.103 temperature=10.927 | | Etotal =228.167 grad(E)=1.808 E(BOND)=71.270 E(ANGL)=59.297 | | E(DIHE)=2.414 E(IMPR)=8.054 E(VDW )=34.281 E(ELEC)=79.153 | | E(HARM)=106.447 E(CDIH)=0.716 E(NCS )=0.000 E(NOE )=1.633 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 476116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11727.289 E(kin)=1402.655 temperature=96.944 | | Etotal =-13129.944 grad(E)=14.840 E(BOND)=663.245 E(ANGL)=472.848 | | E(DIHE)=658.308 E(IMPR)=111.243 E(VDW )=745.748 E(ELEC)=-16232.872 | | E(HARM)=440.238 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11709.939 E(kin)=1455.160 temperature=100.573 | | Etotal =-13165.099 grad(E)=14.381 E(BOND)=630.942 E(ANGL)=490.057 | | E(DIHE)=656.782 E(IMPR)=115.803 E(VDW )=722.221 E(ELEC)=-16239.528 | | E(HARM)=446.991 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=9.041 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.084 E(kin)=60.387 temperature=4.174 | | Etotal =56.058 grad(E)=0.713 E(BOND)=49.798 E(ANGL)=25.418 | | E(DIHE)=1.105 E(IMPR)=2.851 E(VDW )=21.808 E(ELEC)=18.769 | | E(HARM)=5.698 E(CDIH)=0.567 E(NCS )=0.000 E(NOE )=0.731 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11753.793 E(kin)=1402.677 temperature=96.945 | | Etotal =-13156.470 grad(E)=14.243 E(BOND)=635.089 E(ANGL)=495.767 | | E(DIHE)=649.230 E(IMPR)=115.103 E(VDW )=725.474 E(ELEC)=-16218.444 | | E(HARM)=428.623 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=10.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=270.910 E(kin)=143.447 temperature=9.914 | | Etotal =199.639 grad(E)=1.608 E(BOND)=66.597 E(ANGL)=53.005 | | E(DIHE)=4.867 E(IMPR)=7.130 E(VDW )=31.683 E(ELEC)=70.251 | | E(HARM)=92.837 E(CDIH)=0.682 E(NCS )=0.000 E(NOE )=1.582 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22664 8.10368 6.58810 velocity [A/ps] : -0.00913 0.01264 -0.00371 ang. mom. [amu A/ps] : 8378.21810 236911.01494 -70611.55226 kin. ener. [Kcal/mol] : 0.07452 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: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22664 8.10368 6.58810 velocity [A/ps] : 0.03702 0.01085 0.01698 ang. mom. [amu A/ps] : -1690.01753 -57906.53239 -48087.72277 kin. ener. [Kcal/mol] : 0.51534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22664 8.10368 6.58810 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)=-10658.362 E(kin)=2911.820 temperature=201.249 | | Etotal =-13570.182 grad(E)=14.565 E(BOND)=663.245 E(ANGL)=472.848 | | E(DIHE)=658.308 E(IMPR)=111.243 E(VDW )=745.748 E(ELEC)=-16232.872 | | E(HARM)=0.000 E(CDIH)=2.167 E(NCS )=0.000 E(NOE )=9.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476745 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8733.783 E(kin)=2743.155 temperature=189.592 | | Etotal =-11476.938 grad(E)=23.516 E(BOND)=1260.801 E(ANGL)=868.808 | | E(DIHE)=649.226 E(IMPR)=133.394 E(VDW )=667.886 E(ELEC)=-15954.414 | | E(HARM)=883.577 E(CDIH)=3.999 E(NCS )=0.000 E(NOE )=9.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9495.835 E(kin)=2579.073 temperature=178.251 | | Etotal =-12074.907 grad(E)=21.425 E(BOND)=1060.326 E(ANGL)=772.722 | | E(DIHE)=656.449 E(IMPR)=122.327 E(VDW )=759.306 E(ELEC)=-16134.791 | | E(HARM)=673.068 E(CDIH)=4.516 E(NCS )=0.000 E(NOE )=11.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=620.723 E(kin)=175.906 temperature=12.158 | | Etotal =518.959 grad(E)=1.775 E(BOND)=106.593 E(ANGL)=93.552 | | E(DIHE)=3.073 E(IMPR)=7.038 E(VDW )=55.913 E(ELEC)=121.488 | | E(HARM)=294.656 E(CDIH)=1.312 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 476905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476462 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8833.673 E(kin)=2927.506 temperature=202.333 | | Etotal =-11761.179 grad(E)=23.675 E(BOND)=1153.194 E(ANGL)=872.739 | | E(DIHE)=646.936 E(IMPR)=126.624 E(VDW )=819.740 E(ELEC)=-16158.544 | | E(HARM)=763.486 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=10.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8751.864 E(kin)=2916.748 temperature=201.590 | | Etotal =-11668.612 grad(E)=22.942 E(BOND)=1156.980 E(ANGL)=844.393 | | E(DIHE)=646.912 E(IMPR)=131.423 E(VDW )=765.231 E(ELEC)=-16048.540 | | E(HARM)=816.652 E(CDIH)=5.117 E(NCS )=0.000 E(NOE )=13.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.577 E(kin)=94.736 temperature=6.548 | | Etotal =102.153 grad(E)=0.963 E(BOND)=72.200 E(ANGL)=49.537 | | E(DIHE)=1.742 E(IMPR)=3.416 E(VDW )=42.024 E(ELEC)=64.779 | | E(HARM)=21.904 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=2.127 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9123.849 E(kin)=2747.910 temperature=189.921 | | Etotal =-11871.760 grad(E)=22.184 E(BOND)=1108.653 E(ANGL)=808.558 | | E(DIHE)=651.681 E(IMPR)=126.875 E(VDW )=762.268 E(ELEC)=-16091.665 | | E(HARM)=744.860 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=12.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=575.835 E(kin)=220.148 temperature=15.215 | | Etotal =425.612 grad(E)=1.617 E(BOND)=103.068 E(ANGL)=82.989 | | E(DIHE)=5.383 E(IMPR)=7.161 E(VDW )=49.547 E(ELEC)=106.478 | | E(HARM)=220.919 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476588 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8834.741 E(kin)=2879.002 temperature=198.981 | | Etotal =-11713.743 grad(E)=22.712 E(BOND)=1152.109 E(ANGL)=820.869 | | E(DIHE)=650.116 E(IMPR)=125.564 E(VDW )=741.439 E(ELEC)=-16022.488 | | E(HARM)=801.262 E(CDIH)=3.496 E(NCS )=0.000 E(NOE )=13.889 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8881.388 E(kin)=2891.398 temperature=199.838 | | Etotal =-11772.785 grad(E)=22.650 E(BOND)=1140.204 E(ANGL)=826.909 | | E(DIHE)=644.969 E(IMPR)=124.272 E(VDW )=776.620 E(ELEC)=-16070.065 | | E(HARM)=765.163 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=15.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.437 E(kin)=79.743 temperature=5.511 | | Etotal =81.677 grad(E)=0.803 E(BOND)=64.059 E(ANGL)=39.254 | | E(DIHE)=3.130 E(IMPR)=2.340 E(VDW )=20.416 E(ELEC)=32.315 | | E(HARM)=27.898 E(CDIH)=1.206 E(NCS )=0.000 E(NOE )=2.783 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9043.029 E(kin)=2795.740 temperature=193.226 | | Etotal =-11838.768 grad(E)=22.339 E(BOND)=1119.170 E(ANGL)=814.675 | | E(DIHE)=649.444 E(IMPR)=126.007 E(VDW )=767.052 E(ELEC)=-16084.465 | | E(HARM)=751.627 E(CDIH)=4.549 E(NCS )=0.000 E(NOE )=13.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=484.083 E(kin)=197.497 temperature=13.650 | | Etotal =353.786 grad(E)=1.417 E(BOND)=93.118 E(ANGL)=71.971 | | E(DIHE)=5.709 E(IMPR)=6.125 E(VDW )=42.677 E(ELEC)=89.500 | | E(HARM)=181.350 E(CDIH)=1.484 E(NCS )=0.000 E(NOE )=2.817 | | 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 476708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8946.085 E(kin)=2996.818 temperature=207.124 | | Etotal =-11942.903 grad(E)=21.494 E(BOND)=1071.161 E(ANGL)=755.990 | | E(DIHE)=659.053 E(IMPR)=126.367 E(VDW )=794.318 E(ELEC)=-16098.501 | | E(HARM)=726.952 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=16.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8854.088 E(kin)=2915.132 temperature=201.478 | | Etotal =-11769.219 grad(E)=22.699 E(BOND)=1135.741 E(ANGL)=828.929 | | E(DIHE)=653.600 E(IMPR)=131.494 E(VDW )=759.327 E(ELEC)=-16070.110 | | E(HARM)=773.141 E(CDIH)=4.799 E(NCS )=0.000 E(NOE )=13.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.200 E(kin)=62.359 temperature=4.310 | | Etotal =80.625 grad(E)=0.622 E(BOND)=57.530 E(ANGL)=32.396 | | E(DIHE)=2.151 E(IMPR)=3.558 E(VDW )=32.433 E(ELEC)=57.948 | | E(HARM)=32.337 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=1.496 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8995.794 E(kin)=2825.588 temperature=195.289 | | Etotal =-11821.381 grad(E)=22.429 E(BOND)=1123.313 E(ANGL)=818.238 | | E(DIHE)=650.483 E(IMPR)=127.379 E(VDW )=765.121 E(ELEC)=-16080.877 | | E(HARM)=757.006 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=13.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=427.586 E(kin)=181.380 temperature=12.536 | | Etotal =310.492 grad(E)=1.275 E(BOND)=85.920 E(ANGL)=64.694 | | E(DIHE)=5.370 E(IMPR)=6.079 E(VDW )=40.499 E(ELEC)=82.980 | | E(HARM)=158.158 E(CDIH)=1.553 E(NCS )=0.000 E(NOE )=2.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22232 8.10269 6.58885 velocity [A/ps] : 0.01070 0.04874 0.03740 ang. mom. [amu A/ps] :-238288.51957-174624.33346 -38853.68606 kin. ener. [Kcal/mol] : 1.12791 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: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22232 8.10269 6.58885 velocity [A/ps] : -0.02769 0.02844 -0.02875 ang. mom. [amu A/ps] :-296297.58108-186294.97724 38713.51123 kin. ener. [Kcal/mol] : 0.69670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22232 8.10269 6.58885 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)=-8159.703 E(kin)=4510.152 temperature=311.717 | | Etotal =-12669.855 grad(E)=21.053 E(BOND)=1071.161 E(ANGL)=755.990 | | E(DIHE)=659.053 E(IMPR)=126.367 E(VDW )=794.318 E(ELEC)=-16098.501 | | E(HARM)=0.000 E(CDIH)=5.400 E(NCS )=0.000 E(NOE )=16.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 476741 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5832.484 E(kin)=4161.106 temperature=287.593 | | Etotal =-9993.590 grad(E)=29.799 E(BOND)=1845.105 E(ANGL)=1224.279 | | E(DIHE)=655.102 E(IMPR)=146.537 E(VDW )=657.938 E(ELEC)=-15708.270 | | E(HARM)=1164.075 E(CDIH)=6.372 E(NCS )=0.000 E(NOE )=15.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6809.621 E(kin)=3957.668 temperature=273.532 | | Etotal =-10767.289 grad(E)=27.406 E(BOND)=1556.488 E(ANGL)=1092.391 | | E(DIHE)=652.991 E(IMPR)=138.809 E(VDW )=771.442 E(ELEC)=-15950.151 | | E(HARM)=947.881 E(CDIH)=6.208 E(NCS )=0.000 E(NOE )=16.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=778.460 E(kin)=213.389 temperature=14.748 | | Etotal =686.507 grad(E)=1.813 E(BOND)=133.155 E(ANGL)=114.461 | | E(DIHE)=2.599 E(IMPR)=6.231 E(VDW )=80.705 E(ELEC)=176.394 | | E(HARM)=408.481 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5920.812 E(kin)=4348.824 temperature=300.567 | | Etotal =-10269.636 grad(E)=29.637 E(BOND)=1714.233 E(ANGL)=1233.596 | | E(DIHE)=652.108 E(IMPR)=135.769 E(VDW )=848.074 E(ELEC)=-15967.845 | | E(HARM)=1089.981 E(CDIH)=8.551 E(NCS )=0.000 E(NOE )=15.897 | | 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)=-5875.114 E(kin)=4360.613 temperature=301.382 | | Etotal =-10235.726 grad(E)=29.007 E(BOND)=1700.241 E(ANGL)=1193.237 | | E(DIHE)=650.633 E(IMPR)=138.546 E(VDW )=771.515 E(ELEC)=-15817.909 | | E(HARM)=1102.088 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=19.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.142 E(kin)=105.957 temperature=7.323 | | Etotal =104.092 grad(E)=0.818 E(BOND)=90.685 E(ANGL)=59.725 | | E(DIHE)=3.631 E(IMPR)=3.761 E(VDW )=58.956 E(ELEC)=88.142 | | E(HARM)=14.142 E(CDIH)=2.177 E(NCS )=0.000 E(NOE )=4.149 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6342.367 E(kin)=4159.140 temperature=287.457 | | Etotal =-10501.508 grad(E)=28.206 E(BOND)=1628.364 E(ANGL)=1142.814 | | E(DIHE)=651.812 E(IMPR)=138.677 E(VDW )=771.478 E(ELEC)=-15884.030 | | E(HARM)=1024.984 E(CDIH)=6.565 E(NCS )=0.000 E(NOE )=17.827 | | 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 100 steps ----------------------- | E(kin)+E(total)=722.364 E(kin)=262.625 temperature=18.151 | | Etotal =558.304 grad(E)=1.619 E(BOND)=134.697 E(ANGL)=104.291 | | E(DIHE)=3.371 E(IMPR)=5.148 E(VDW )=70.672 E(ELEC)=154.318 | | E(HARM)=299.121 E(CDIH)=2.021 E(NCS )=0.000 E(NOE )=3.839 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477051 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477183 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5992.566 E(kin)=4357.293 temperature=301.152 | | Etotal =-10349.859 grad(E)=28.871 E(BOND)=1636.820 E(ANGL)=1147.366 | | E(DIHE)=652.366 E(IMPR)=138.036 E(VDW )=752.636 E(ELEC)=-15780.869 | | E(HARM)=1082.641 E(CDIH)=5.544 E(NCS )=0.000 E(NOE )=15.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5971.421 E(kin)=4352.029 temperature=300.788 | | Etotal =-10323.451 grad(E)=28.827 E(BOND)=1668.489 E(ANGL)=1172.915 | | E(DIHE)=652.560 E(IMPR)=132.216 E(VDW )=770.186 E(ELEC)=-15807.896 | | E(HARM)=1064.972 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=16.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.913 E(kin)=80.597 temperature=5.570 | | Etotal =79.849 grad(E)=0.656 E(BOND)=68.270 E(ANGL)=43.669 | | E(DIHE)=1.515 E(IMPR)=5.955 E(VDW )=46.246 E(ELEC)=59.012 | | E(HARM)=16.896 E(CDIH)=1.737 E(NCS )=0.000 E(NOE )=1.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6218.718 E(kin)=4223.437 temperature=291.901 | | Etotal =-10442.155 grad(E)=28.413 E(BOND)=1641.739 E(ANGL)=1152.848 | | E(DIHE)=652.061 E(IMPR)=136.524 E(VDW )=771.048 E(ELEC)=-15858.652 | | E(HARM)=1038.314 E(CDIH)=6.527 E(NCS )=0.000 E(NOE )=17.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=615.366 E(kin)=237.518 temperature=16.416 | | Etotal =465.803 grad(E)=1.406 E(BOND)=118.351 E(ANGL)=89.934 | | E(DIHE)=2.909 E(IMPR)=6.227 E(VDW )=63.585 E(ELEC)=135.369 | | E(HARM)=245.152 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=3.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477171 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6006.391 E(kin)=4413.926 temperature=305.066 | | Etotal =-10420.317 grad(E)=28.222 E(BOND)=1616.860 E(ANGL)=1097.757 | | E(DIHE)=661.412 E(IMPR)=137.472 E(VDW )=805.877 E(ELEC)=-15796.742 | | E(HARM)=1040.046 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=11.381 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5998.574 E(kin)=4343.704 temperature=300.213 | | Etotal =-10342.278 grad(E)=28.786 E(BOND)=1667.030 E(ANGL)=1149.625 | | E(DIHE)=659.269 E(IMPR)=141.312 E(VDW )=793.980 E(ELEC)=-15844.950 | | E(HARM)=1069.245 E(CDIH)=6.060 E(NCS )=0.000 E(NOE )=16.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.423 E(kin)=52.705 temperature=3.643 | | Etotal =51.079 grad(E)=0.392 E(BOND)=62.922 E(ANGL)=31.014 | | E(DIHE)=2.765 E(IMPR)=2.418 E(VDW )=12.820 E(ELEC)=49.387 | | E(HARM)=24.756 E(CDIH)=1.707 E(NCS )=0.000 E(NOE )=3.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6163.682 E(kin)=4253.503 temperature=293.979 | | Etotal =-10417.186 grad(E)=28.506 E(BOND)=1648.062 E(ANGL)=1152.042 | | E(DIHE)=653.863 E(IMPR)=137.721 E(VDW )=776.781 E(ELEC)=-15855.227 | | E(HARM)=1046.046 E(CDIH)=6.410 E(NCS )=0.000 E(NOE )=17.116 | | 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 200 steps ----------------------- | E(kin)+E(total)=541.402 E(kin)=213.816 temperature=14.778 | | Etotal =406.512 grad(E)=1.243 E(BOND)=107.772 E(ANGL)=79.426 | | E(DIHE)=4.243 E(IMPR)=5.902 E(VDW )=56.320 E(ELEC)=119.953 | | E(HARM)=213.089 E(CDIH)=1.889 E(NCS )=0.000 E(NOE )=3.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22562 8.10357 6.58629 velocity [A/ps] : 0.07511 0.03851 0.05007 ang. mom. [amu A/ps] : 107316.27004 -28107.66634 115744.69323 kin. ener. [Kcal/mol] : 2.79365 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: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22562 8.10357 6.58629 velocity [A/ps] : 0.03291 0.01075 0.03262 ang. mom. [amu A/ps] : 48549.83179 7118.48289 13884.80234 kin. ener. [Kcal/mol] : 0.65630 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22562 8.10357 6.58629 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)=-5744.406 E(kin)=5715.957 temperature=395.056 | | Etotal =-11460.363 grad(E)=27.757 E(BOND)=1616.860 E(ANGL)=1097.757 | | E(DIHE)=661.412 E(IMPR)=137.472 E(VDW )=805.877 E(ELEC)=-15796.742 | | E(HARM)=0.000 E(CDIH)=5.620 E(NCS )=0.000 E(NOE )=11.381 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2918.797 E(kin)=5632.542 temperature=389.290 | | Etotal =-8551.339 grad(E)=34.497 E(BOND)=2263.295 E(ANGL)=1503.453 | | E(DIHE)=660.137 E(IMPR)=172.015 E(VDW )=634.024 E(ELEC)=-15350.640 | | E(HARM)=1538.497 E(CDIH)=3.950 E(NCS )=0.000 E(NOE )=23.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4120.230 E(kin)=5324.978 temperature=368.033 | | Etotal =-9445.208 grad(E)=32.360 E(BOND)=2010.311 E(ANGL)=1414.807 | | E(DIHE)=658.114 E(IMPR)=149.017 E(VDW )=783.786 E(ELEC)=-15685.271 | | E(HARM)=1197.148 E(CDIH)=7.632 E(NCS )=0.000 E(NOE )=19.249 | | 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)=945.232 E(kin)=224.786 temperature=15.536 | | Etotal =838.069 grad(E)=1.629 E(BOND)=151.512 E(ANGL)=117.675 | | E(DIHE)=2.194 E(IMPR)=8.040 E(VDW )=94.881 E(ELEC)=195.715 | | E(HARM)=524.723 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=2.747 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2935.999 E(kin)=5749.860 temperature=397.399 | | Etotal =-8685.859 grad(E)=34.979 E(BOND)=2194.530 E(ANGL)=1614.344 | | E(DIHE)=649.051 E(IMPR)=154.951 E(VDW )=886.060 E(ELEC)=-15615.681 | | E(HARM)=1401.313 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=19.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2881.159 E(kin)=5794.510 temperature=400.485 | | Etotal =-8675.669 grad(E)=34.272 E(BOND)=2193.133 E(ANGL)=1539.335 | | E(DIHE)=659.354 E(IMPR)=165.209 E(VDW )=741.101 E(ELEC)=-15411.054 | | E(HARM)=1408.010 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=20.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.910 E(kin)=87.527 temperature=6.049 | | Etotal =91.821 grad(E)=0.701 E(BOND)=69.922 E(ANGL)=58.462 | | E(DIHE)=5.148 E(IMPR)=9.694 E(VDW )=82.593 E(ELEC)=100.000 | | E(HARM)=35.549 E(CDIH)=3.522 E(NCS )=0.000 E(NOE )=2.719 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-3500.695 E(kin)=5559.744 temperature=384.259 | | Etotal =-9060.439 grad(E)=33.316 E(BOND)=2101.722 E(ANGL)=1477.071 | | E(DIHE)=658.734 E(IMPR)=157.113 E(VDW )=762.443 E(ELEC)=-15548.163 | | E(HARM)=1302.579 E(CDIH)=8.107 E(NCS )=0.000 E(NOE )=19.955 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=911.547 E(kin)=290.190 temperature=20.056 | | Etotal =709.537 grad(E)=1.577 E(BOND)=149.260 E(ANGL)=111.845 | | E(DIHE)=4.005 E(IMPR)=12.035 E(VDW )=91.474 E(ELEC)=207.246 | | E(HARM)=386.542 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=2.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2993.687 E(kin)=5698.316 temperature=393.836 | | Etotal =-8692.003 grad(E)=34.124 E(BOND)=2176.285 E(ANGL)=1558.249 | | E(DIHE)=653.624 E(IMPR)=153.474 E(VDW )=774.448 E(ELEC)=-15410.880 | | E(HARM)=1365.690 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=26.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3004.853 E(kin)=5794.161 temperature=400.461 | | Etotal =-8799.015 grad(E)=33.978 E(BOND)=2167.237 E(ANGL)=1506.417 | | E(DIHE)=653.814 E(IMPR)=152.535 E(VDW )=812.480 E(ELEC)=-15484.750 | | E(HARM)=1362.855 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=21.119 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.535 E(kin)=90.081 temperature=6.226 | | Etotal =89.064 grad(E)=0.737 E(BOND)=73.428 E(ANGL)=64.539 | | E(DIHE)=4.954 E(IMPR)=5.176 E(VDW )=37.644 E(ELEC)=65.195 | | E(HARM)=15.955 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=4.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3335.414 E(kin)=5637.883 temperature=389.660 | | Etotal =-8973.297 grad(E)=33.537 E(BOND)=2123.560 E(ANGL)=1486.853 | | E(DIHE)=657.094 E(IMPR)=155.587 E(VDW )=779.122 E(ELEC)=-15527.025 | | E(HARM)=1322.671 E(CDIH)=8.498 E(NCS )=0.000 E(NOE )=20.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=780.290 E(kin)=266.564 temperature=18.423 | | Etotal =594.525 grad(E)=1.392 E(BOND)=132.678 E(ANGL)=99.596 | | E(DIHE)=4.925 E(IMPR)=10.495 E(VDW )=81.284 E(ELEC)=175.910 | | E(HARM)=317.020 E(CDIH)=2.817 E(NCS )=0.000 E(NOE )=3.428 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477576 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3080.944 E(kin)=6047.027 temperature=417.937 | | Etotal =-9127.970 grad(E)=32.535 E(BOND)=2067.511 E(ANGL)=1398.209 | | E(DIHE)=674.345 E(IMPR)=156.033 E(VDW )=791.784 E(ELEC)=-15509.589 | | E(HARM)=1264.109 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=21.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2991.526 E(kin)=5810.107 temperature=401.563 | | Etotal =-8801.633 grad(E)=33.911 E(BOND)=2165.651 E(ANGL)=1515.133 | | E(DIHE)=668.342 E(IMPR)=161.454 E(VDW )=762.597 E(ELEC)=-15464.599 | | E(HARM)=1361.353 E(CDIH)=8.684 E(NCS )=0.000 E(NOE )=19.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.860 E(kin)=84.078 temperature=5.811 | | Etotal =99.360 grad(E)=0.714 E(BOND)=65.930 E(ANGL)=55.449 | | E(DIHE)=6.834 E(IMPR)=3.743 E(VDW )=29.716 E(ELEC)=50.235 | | E(HARM)=39.851 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=4.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3249.442 E(kin)=5680.939 temperature=392.635 | | Etotal =-8930.381 grad(E)=33.630 E(BOND)=2134.083 E(ANGL)=1493.923 | | E(DIHE)=659.906 E(IMPR)=157.054 E(VDW )=774.991 E(ELEC)=-15511.418 | | E(HARM)=1332.341 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=20.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=692.135 E(kin)=246.213 temperature=17.017 | | Etotal =522.579 grad(E)=1.267 E(BOND)=120.919 E(ANGL)=91.423 | | E(DIHE)=7.320 E(IMPR)=9.621 E(VDW )=72.300 E(ELEC)=156.748 | | E(HARM)=275.779 E(CDIH)=2.712 E(NCS )=0.000 E(NOE )=3.677 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22515 8.10528 6.58459 velocity [A/ps] : 0.00400 -0.02916 0.03237 ang. mom. [amu A/ps] : 120907.11907 45535.70212-298032.55651 kin. ener. [Kcal/mol] : 0.55511 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: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1908 atoms have been selected out of 4854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22515 8.10528 6.58459 velocity [A/ps] : -0.03569 -0.00075 0.00076 ang. mom. [amu A/ps] : -79670.59701 -24603.77382 -60036.23318 kin. ener. [Kcal/mol] : 0.36985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22515 8.10528 6.58459 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)=-3121.435 E(kin)=7270.645 temperature=502.507 | | Etotal =-10392.079 grad(E)=32.060 E(BOND)=2067.511 E(ANGL)=1398.209 | | E(DIHE)=674.345 E(IMPR)=156.033 E(VDW )=791.784 E(ELEC)=-15509.589 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=21.709 | | 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 477643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=173.140 E(kin)=7066.512 temperature=488.399 | | Etotal =-6893.371 grad(E)=38.275 E(BOND)=2737.136 E(ANGL)=1889.854 | | E(DIHE)=664.895 E(IMPR)=195.285 E(VDW )=655.727 E(ELEC)=-15023.764 | | E(HARM)=1951.617 E(CDIH)=11.942 E(NCS )=0.000 E(NOE )=23.935 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1305.531 E(kin)=6690.674 temperature=462.423 | | Etotal =-7996.204 grad(E)=36.413 E(BOND)=2446.908 E(ANGL)=1754.465 | | E(DIHE)=670.640 E(IMPR)=169.805 E(VDW )=729.545 E(ELEC)=-15274.305 | | E(HARM)=1474.738 E(CDIH)=8.973 E(NCS )=0.000 E(NOE )=23.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1105.510 E(kin)=243.684 temperature=16.842 | | Etotal =1015.978 grad(E)=1.663 E(BOND)=172.857 E(ANGL)=132.113 | | E(DIHE)=3.952 E(IMPR)=12.436 E(VDW )=68.960 E(ELEC)=170.683 | | E(HARM)=664.386 E(CDIH)=3.423 E(NCS )=0.000 E(NOE )=2.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=62.594 E(kin)=7238.549 temperature=500.289 | | Etotal =-7175.955 grad(E)=38.610 E(BOND)=2587.577 E(ANGL)=1947.745 | | E(DIHE)=662.214 E(IMPR)=173.213 E(VDW )=798.187 E(ELEC)=-15092.856 | | E(HARM)=1713.329 E(CDIH)=16.658 E(NCS )=0.000 E(NOE )=17.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=136.887 E(kin)=7259.139 temperature=501.712 | | Etotal =-7122.252 grad(E)=38.368 E(BOND)=2665.604 E(ANGL)=1884.687 | | E(DIHE)=666.956 E(IMPR)=180.852 E(VDW )=705.119 E(ELEC)=-15014.056 | | E(HARM)=1753.305 E(CDIH)=10.070 E(NCS )=0.000 E(NOE )=25.211 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.615 E(kin)=92.671 temperature=6.405 | | Etotal =106.545 grad(E)=0.634 E(BOND)=71.392 E(ANGL)=52.984 | | E(DIHE)=6.580 E(IMPR)=7.799 E(VDW )=37.351 E(ELEC)=50.685 | | E(HARM)=78.138 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=4.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-584.322 E(kin)=6974.907 temperature=482.067 | | Etotal =-7559.228 grad(E)=37.391 E(BOND)=2556.256 E(ANGL)=1819.576 | | E(DIHE)=668.798 E(IMPR)=175.329 E(VDW )=717.332 E(ELEC)=-15144.181 | | E(HARM)=1614.022 E(CDIH)=9.522 E(NCS )=0.000 E(NOE )=24.118 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1064.341 E(kin)=338.782 temperature=23.415 | | Etotal =844.233 grad(E)=1.593 E(BOND)=171.596 E(ANGL)=119.875 | | E(DIHE)=5.732 E(IMPR)=11.758 E(VDW )=56.784 E(ELEC)=181.061 | | E(HARM)=493.109 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=3.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-67.856 E(kin)=7178.266 temperature=496.122 | | Etotal =-7246.121 grad(E)=38.293 E(BOND)=2586.420 E(ANGL)=1882.790 | | E(DIHE)=669.749 E(IMPR)=179.130 E(VDW )=662.794 E(ELEC)=-14967.701 | | E(HARM)=1700.985 E(CDIH)=14.714 E(NCS )=0.000 E(NOE )=24.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-33.383 E(kin)=7253.287 temperature=501.308 | | Etotal =-7286.670 grad(E)=38.130 E(BOND)=2633.850 E(ANGL)=1863.730 | | E(DIHE)=661.998 E(IMPR)=160.771 E(VDW )=760.523 E(ELEC)=-15097.528 | | E(HARM)=1696.417 E(CDIH)=11.898 E(NCS )=0.000 E(NOE )=21.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.275 E(kin)=70.631 temperature=4.882 | | Etotal =74.597 grad(E)=0.336 E(BOND)=49.605 E(ANGL)=62.318 | | E(DIHE)=6.050 E(IMPR)=7.995 E(VDW )=63.332 E(ELEC)=46.920 | | E(HARM)=10.519 E(CDIH)=4.375 E(NCS )=0.000 E(NOE )=3.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-400.675 E(kin)=7067.700 temperature=488.481 | | Etotal =-7468.375 grad(E)=37.637 E(BOND)=2582.121 E(ANGL)=1834.294 | | E(DIHE)=666.531 E(IMPR)=170.476 E(VDW )=731.729 E(ELEC)=-15128.630 | | E(HARM)=1641.487 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=23.303 | | 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 150 steps ----------------------- | E(kin)+E(total)=907.492 E(kin)=308.868 temperature=21.347 | | Etotal =702.507 grad(E)=1.361 E(BOND)=147.609 E(ANGL)=106.338 | | E(DIHE)=6.662 E(IMPR)=12.672 E(VDW )=62.459 E(ELEC)=151.898 | | E(HARM)=404.537 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=3.601 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 477512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-32.454 E(kin)=7405.245 temperature=511.810 | | Etotal =-7437.699 grad(E)=37.468 E(BOND)=2591.971 E(ANGL)=1837.418 | | E(DIHE)=677.253 E(IMPR)=179.417 E(VDW )=719.884 E(ELEC)=-15092.470 | | E(HARM)=1606.383 E(CDIH)=13.801 E(NCS )=0.000 E(NOE )=28.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=9.292 E(kin)=7233.358 temperature=499.930 | | Etotal =-7224.066 grad(E)=38.172 E(BOND)=2637.644 E(ANGL)=1902.914 | | E(DIHE)=669.488 E(IMPR)=171.187 E(VDW )=723.490 E(ELEC)=-15084.568 | | E(HARM)=1721.735 E(CDIH)=11.162 E(NCS )=0.000 E(NOE )=22.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.176 E(kin)=70.361 temperature=4.863 | | Etotal =70.842 grad(E)=0.394 E(BOND)=60.982 E(ANGL)=47.871 | | E(DIHE)=3.830 E(IMPR)=8.216 E(VDW )=24.062 E(ELEC)=60.845 | | E(HARM)=48.480 E(CDIH)=3.419 E(NCS )=0.000 E(NOE )=3.892 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-298.183 E(kin)=7109.115 temperature=491.343 | | Etotal =-7407.298 grad(E)=37.771 E(BOND)=2596.001 E(ANGL)=1851.449 | | E(DIHE)=667.270 E(IMPR)=170.654 E(VDW )=729.669 E(ELEC)=-15117.614 | | E(HARM)=1661.549 E(CDIH)=10.526 E(NCS )=0.000 E(NOE )=23.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=805.843 E(kin)=279.165 temperature=19.294 | | Etotal =618.533 grad(E)=1.217 E(BOND)=133.600 E(ANGL)=99.683 | | E(DIHE)=6.212 E(IMPR)=11.722 E(VDW )=55.528 E(ELEC)=136.361 | | E(HARM)=352.892 E(CDIH)=3.801 E(NCS )=0.000 E(NOE )=3.681 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.00459 -0.03437 0.04990 ang. mom. [amu A/ps] : 203856.46729 77154.80720 62657.00262 kin. ener. [Kcal/mol] : 1.07110 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: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4854 SELRPN: 0 atoms have been selected out of 4854 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.05357 -0.01385 0.04188 ang. mom. [amu A/ps] : 103400.19576-351938.26364 5241.26692 kin. ener. [Kcal/mol] : 1.39663 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 12574 exclusions, 4287 interactions(1-4) and 8287 GB exclusions NBONDS: found 477564 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)=-413.070 E(kin)=7276.508 temperature=502.912 | | Etotal =-7689.577 grad(E)=37.013 E(BOND)=2591.971 E(ANGL)=1837.418 | | E(DIHE)=2031.758 E(IMPR)=179.417 E(VDW )=719.884 E(ELEC)=-15092.470 | | E(HARM)=0.000 E(CDIH)=13.801 E(NCS )=0.000 E(NOE )=28.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477848 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-318.857 E(kin)=7230.389 temperature=499.725 | | Etotal =-7549.247 grad(E)=37.266 E(BOND)=2548.327 E(ANGL)=1946.073 | | E(DIHE)=1694.440 E(IMPR)=218.462 E(VDW )=506.612 E(ELEC)=-14502.504 | | E(HARM)=0.000 E(CDIH)=8.121 E(NCS )=0.000 E(NOE )=31.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-338.119 E(kin)=7222.192 temperature=499.158 | | Etotal =-7560.311 grad(E)=36.947 E(BOND)=2533.986 E(ANGL)=1943.702 | | E(DIHE)=1843.336 E(IMPR)=192.474 E(VDW )=707.774 E(ELEC)=-14826.869 | | E(HARM)=0.000 E(CDIH)=12.139 E(NCS )=0.000 E(NOE )=33.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=75.950 E(kin)=72.904 temperature=5.039 | | Etotal =94.009 grad(E)=0.200 E(BOND)=48.201 E(ANGL)=47.044 | | E(DIHE)=81.646 E(IMPR)=10.311 E(VDW )=135.540 E(ELEC)=214.901 | | E(HARM)=0.000 E(CDIH)=2.932 E(NCS )=0.000 E(NOE )=4.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 478090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-605.179 E(kin)=7310.463 temperature=505.259 | | Etotal =-7915.642 grad(E)=36.696 E(BOND)=2445.733 E(ANGL)=2007.928 | | E(DIHE)=1606.908 E(IMPR)=199.195 E(VDW )=364.271 E(ELEC)=-14569.804 | | E(HARM)=0.000 E(CDIH)=3.627 E(NCS )=0.000 E(NOE )=26.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-471.205 E(kin)=7271.190 temperature=502.545 | | Etotal =-7742.394 grad(E)=36.834 E(BOND)=2493.937 E(ANGL)=1974.427 | | E(DIHE)=1642.538 E(IMPR)=207.466 E(VDW )=412.132 E(ELEC)=-14517.325 | | E(HARM)=0.000 E(CDIH)=11.413 E(NCS )=0.000 E(NOE )=33.018 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.187 E(kin)=44.575 temperature=3.081 | | Etotal =88.598 grad(E)=0.314 E(BOND)=38.565 E(ANGL)=33.535 | | E(DIHE)=32.184 E(IMPR)=16.805 E(VDW )=44.762 E(ELEC)=36.990 | | E(HARM)=0.000 E(CDIH)=3.886 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-404.662 E(kin)=7246.691 temperature=500.852 | | Etotal =-7651.353 grad(E)=36.891 E(BOND)=2513.962 E(ANGL)=1959.065 | | E(DIHE)=1742.937 E(IMPR)=199.970 E(VDW )=559.953 E(ELEC)=-14672.097 | | E(HARM)=0.000 E(CDIH)=11.776 E(NCS )=0.000 E(NOE )=33.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=102.602 E(kin)=65.201 temperature=4.506 | | Etotal =128.966 grad(E)=0.269 E(BOND)=48.023 E(ANGL)=43.645 | | E(DIHE)=118.029 E(IMPR)=15.829 E(VDW )=178.993 E(ELEC)=218.472 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=5.532 | | 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 481583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 482503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-962.470 E(kin)=7216.617 temperature=498.773 | | Etotal =-8179.087 grad(E)=36.764 E(BOND)=2457.538 E(ANGL)=2034.763 | | E(DIHE)=1590.975 E(IMPR)=209.081 E(VDW )=563.265 E(ELEC)=-15080.075 | | E(HARM)=0.000 E(CDIH)=10.340 E(NCS )=0.000 E(NOE )=35.026 | | 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)=-799.478 E(kin)=7277.163 temperature=502.958 | | Etotal =-8076.641 grad(E)=36.437 E(BOND)=2451.683 E(ANGL)=2008.144 | | E(DIHE)=1597.160 E(IMPR)=211.736 E(VDW )=446.854 E(ELEC)=-14838.080 | | E(HARM)=0.000 E(CDIH)=11.246 E(NCS )=0.000 E(NOE )=34.616 | | 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)=109.754 E(kin)=48.077 temperature=3.323 | | Etotal =114.670 grad(E)=0.274 E(BOND)=39.762 E(ANGL)=34.735 | | E(DIHE)=11.559 E(IMPR)=8.137 E(VDW )=72.220 E(ELEC)=164.928 | | E(HARM)=0.000 E(CDIH)=3.930 E(NCS )=0.000 E(NOE )=5.733 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-536.267 E(kin)=7256.848 temperature=501.554 | | Etotal =-7793.116 grad(E)=36.739 E(BOND)=2493.202 E(ANGL)=1975.424 | | E(DIHE)=1694.345 E(IMPR)=203.892 E(VDW )=522.253 E(ELEC)=-14727.425 | | E(HARM)=0.000 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=33.594 | | 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 150 steps ----------------------- | E(kin)+E(total)=213.713 E(kin)=61.733 temperature=4.267 | | Etotal =235.934 grad(E)=0.345 E(BOND)=54.096 E(ANGL)=46.983 | | E(DIHE)=118.550 E(IMPR)=14.828 E(VDW )=161.059 E(ELEC)=216.816 | | E(HARM)=0.000 E(CDIH)=3.633 E(NCS )=0.000 E(NOE )=5.646 | | 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 486311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1261.590 E(kin)=7258.157 temperature=501.644 | | Etotal =-8519.747 grad(E)=35.929 E(BOND)=2360.254 E(ANGL)=1985.647 | | E(DIHE)=1561.464 E(IMPR)=217.867 E(VDW )=588.333 E(ELEC)=-15290.436 | | E(HARM)=0.000 E(CDIH)=19.957 E(NCS )=0.000 E(NOE )=37.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1158.409 E(kin)=7271.087 temperature=502.538 | | Etotal =-8429.496 grad(E)=36.033 E(BOND)=2413.366 E(ANGL)=1979.451 | | E(DIHE)=1563.204 E(IMPR)=223.881 E(VDW )=552.613 E(ELEC)=-15214.261 | | E(HARM)=0.000 E(CDIH)=14.007 E(NCS )=0.000 E(NOE )=38.243 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=89.926 E(kin)=55.009 temperature=3.802 | | Etotal =89.551 grad(E)=0.505 E(BOND)=38.653 E(ANGL)=37.300 | | E(DIHE)=8.173 E(IMPR)=12.121 E(VDW )=37.198 E(ELEC)=107.392 | | E(HARM)=0.000 E(CDIH)=3.748 E(NCS )=0.000 E(NOE )=8.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-691.803 E(kin)=7260.408 temperature=501.800 | | Etotal =-7952.211 grad(E)=36.563 E(BOND)=2473.243 E(ANGL)=1976.431 | | E(DIHE)=1661.560 E(IMPR)=208.889 E(VDW )=529.843 E(ELEC)=-14849.134 | | E(HARM)=0.000 E(CDIH)=12.201 E(NCS )=0.000 E(NOE )=34.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=329.925 E(kin)=60.437 temperature=4.177 | | Etotal =345.958 grad(E)=0.497 E(BOND)=61.347 E(ANGL)=44.793 | | E(DIHE)=117.396 E(IMPR)=16.630 E(VDW )=141.329 E(ELEC)=287.367 | | E(HARM)=0.000 E(CDIH)=3.808 E(NCS )=0.000 E(NOE )=6.738 | | 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 492715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494105 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 495460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1290.256 E(kin)=7199.217 temperature=497.570 | | Etotal =-8489.473 grad(E)=36.111 E(BOND)=2443.685 E(ANGL)=1966.194 | | E(DIHE)=1560.383 E(IMPR)=239.942 E(VDW )=485.550 E(ELEC)=-15247.109 | | E(HARM)=0.000 E(CDIH)=24.996 E(NCS )=0.000 E(NOE )=36.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1247.055 E(kin)=7237.161 temperature=500.193 | | Etotal =-8484.216 grad(E)=35.971 E(BOND)=2398.194 E(ANGL)=2003.692 | | E(DIHE)=1569.383 E(IMPR)=234.277 E(VDW )=517.578 E(ELEC)=-15259.832 | | E(HARM)=0.000 E(CDIH)=17.542 E(NCS )=0.000 E(NOE )=34.950 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.468 E(kin)=51.152 temperature=3.535 | | Etotal =56.685 grad(E)=0.261 E(BOND)=40.456 E(ANGL)=44.112 | | E(DIHE)=6.610 E(IMPR)=5.121 E(VDW )=30.349 E(ELEC)=33.266 | | E(HARM)=0.000 E(CDIH)=4.944 E(NCS )=0.000 E(NOE )=3.054 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-802.853 E(kin)=7255.758 temperature=501.478 | | Etotal =-8058.612 grad(E)=36.444 E(BOND)=2458.233 E(ANGL)=1981.883 | | E(DIHE)=1643.124 E(IMPR)=213.967 E(VDW )=527.390 E(ELEC)=-14931.273 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=34.795 | | 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 250 steps ----------------------- | E(kin)+E(total)=369.556 E(kin)=59.430 temperature=4.107 | | Etotal =376.400 grad(E)=0.517 E(BOND)=65.109 E(ANGL)=45.970 | | E(DIHE)=111.327 E(IMPR)=18.155 E(VDW )=127.229 E(ELEC)=305.406 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=6.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 498250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501604 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 503011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1273.493 E(kin)=7285.498 temperature=503.534 | | Etotal =-8558.991 grad(E)=35.333 E(BOND)=2344.952 E(ANGL)=2015.853 | | E(DIHE)=1542.412 E(IMPR)=242.294 E(VDW )=506.629 E(ELEC)=-15287.717 | | E(HARM)=0.000 E(CDIH)=26.151 E(NCS )=0.000 E(NOE )=50.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1270.522 E(kin)=7232.100 temperature=499.843 | | Etotal =-8502.622 grad(E)=35.998 E(BOND)=2398.420 E(ANGL)=2009.622 | | E(DIHE)=1532.753 E(IMPR)=234.701 E(VDW )=555.197 E(ELEC)=-15287.739 | | E(HARM)=0.000 E(CDIH)=17.352 E(NCS )=0.000 E(NOE )=37.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.071 E(kin)=46.758 temperature=3.232 | | Etotal =51.253 grad(E)=0.418 E(BOND)=32.815 E(ANGL)=40.712 | | E(DIHE)=10.496 E(IMPR)=7.258 E(VDW )=36.264 E(ELEC)=50.256 | | E(HARM)=0.000 E(CDIH)=5.603 E(NCS )=0.000 E(NOE )=5.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-880.798 E(kin)=7251.815 temperature=501.206 | | Etotal =-8132.613 grad(E)=36.370 E(BOND)=2448.264 E(ANGL)=1986.506 | | E(DIHE)=1624.729 E(IMPR)=217.422 E(VDW )=532.025 E(ELEC)=-14990.684 | | E(HARM)=0.000 E(CDIH)=13.950 E(NCS )=0.000 E(NOE )=35.175 | | 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 300 steps ----------------------- | E(kin)+E(total)=379.790 E(kin)=58.184 temperature=4.021 | | Etotal =381.947 grad(E)=0.528 E(BOND)=64.877 E(ANGL)=46.305 | | E(DIHE)=109.720 E(IMPR)=18.525 E(VDW )=117.541 E(ELEC)=309.510 | | E(HARM)=0.000 E(CDIH)=5.009 E(NCS )=0.000 E(NOE )=6.179 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 506246 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1294.274 E(kin)=7328.211 temperature=506.486 | | Etotal =-8622.485 grad(E)=35.132 E(BOND)=2314.258 E(ANGL)=1987.662 | | E(DIHE)=1522.478 E(IMPR)=224.656 E(VDW )=462.237 E(ELEC)=-15191.212 | | E(HARM)=0.000 E(CDIH)=20.393 E(NCS )=0.000 E(NOE )=37.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1254.255 E(kin)=7238.287 temperature=500.271 | | Etotal =-8492.542 grad(E)=35.906 E(BOND)=2391.200 E(ANGL)=2005.595 | | E(DIHE)=1532.616 E(IMPR)=241.375 E(VDW )=502.635 E(ELEC)=-15230.632 | | E(HARM)=0.000 E(CDIH)=22.403 E(NCS )=0.000 E(NOE )=42.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.826 E(kin)=41.368 temperature=2.859 | | Etotal =46.619 grad(E)=0.326 E(BOND)=29.800 E(ANGL)=44.625 | | E(DIHE)=8.608 E(IMPR)=11.918 E(VDW )=26.586 E(ELEC)=53.696 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=4.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-934.149 E(kin)=7249.883 temperature=501.072 | | Etotal =-8184.032 grad(E)=36.304 E(BOND)=2440.112 E(ANGL)=1989.233 | | E(DIHE)=1611.570 E(IMPR)=220.844 E(VDW )=527.826 E(ELEC)=-15024.963 | | E(HARM)=0.000 E(CDIH)=15.157 E(NCS )=0.000 E(NOE )=36.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=375.178 E(kin)=56.291 temperature=3.891 | | Etotal =375.788 grad(E)=0.530 E(BOND)=64.291 E(ANGL)=46.550 | | E(DIHE)=106.621 E(IMPR)=19.614 E(VDW )=109.768 E(ELEC)=299.288 | | E(HARM)=0.000 E(CDIH)=5.778 E(NCS )=0.000 E(NOE )=6.507 | | 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 512896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 519262 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1468.184 E(kin)=7364.864 temperature=509.019 | | Etotal =-8833.048 grad(E)=34.816 E(BOND)=2267.698 E(ANGL)=2004.144 | | E(DIHE)=1540.220 E(IMPR)=235.502 E(VDW )=446.126 E(ELEC)=-15364.850 | | E(HARM)=0.000 E(CDIH)=12.951 E(NCS )=0.000 E(NOE )=25.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1351.808 E(kin)=7257.130 temperature=501.573 | | Etotal =-8608.938 grad(E)=35.725 E(BOND)=2369.893 E(ANGL)=1992.287 | | E(DIHE)=1527.420 E(IMPR)=229.959 E(VDW )=444.512 E(ELEC)=-15226.600 | | E(HARM)=0.000 E(CDIH)=17.443 E(NCS )=0.000 E(NOE )=36.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.510 E(kin)=37.772 temperature=2.611 | | Etotal =74.327 grad(E)=0.323 E(BOND)=36.503 E(ANGL)=35.452 | | E(DIHE)=12.229 E(IMPR)=10.345 E(VDW )=22.843 E(ELEC)=58.773 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=7.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-986.356 E(kin)=7250.789 temperature=501.135 | | Etotal =-8237.145 grad(E)=36.231 E(BOND)=2431.335 E(ANGL)=1989.615 | | E(DIHE)=1601.051 E(IMPR)=221.984 E(VDW )=517.412 E(ELEC)=-15050.167 | | E(HARM)=0.000 E(CDIH)=15.443 E(NCS )=0.000 E(NOE )=36.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=377.574 E(kin)=54.375 temperature=3.758 | | Etotal =379.476 grad(E)=0.544 E(BOND)=65.746 E(ANGL)=45.323 | | E(DIHE)=103.636 E(IMPR)=18.949 E(VDW )=106.618 E(ELEC)=288.540 | | E(HARM)=0.000 E(CDIH)=5.683 E(NCS )=0.000 E(NOE )=6.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 521188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526324 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527941 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1477.443 E(kin)=7306.352 temperature=504.975 | | Etotal =-8783.795 grad(E)=35.065 E(BOND)=2277.859 E(ANGL)=2003.457 | | E(DIHE)=1526.789 E(IMPR)=240.009 E(VDW )=461.963 E(ELEC)=-15346.010 | | E(HARM)=0.000 E(CDIH)=12.103 E(NCS )=0.000 E(NOE )=40.035 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1463.753 E(kin)=7234.910 temperature=500.037 | | Etotal =-8698.663 grad(E)=35.536 E(BOND)=2357.504 E(ANGL)=2021.731 | | E(DIHE)=1539.126 E(IMPR)=241.255 E(VDW )=499.421 E(ELEC)=-15405.304 | | E(HARM)=0.000 E(CDIH)=15.192 E(NCS )=0.000 E(NOE )=32.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.468 E(kin)=40.359 temperature=2.789 | | Etotal =46.157 grad(E)=0.345 E(BOND)=34.954 E(ANGL)=19.754 | | E(DIHE)=10.890 E(IMPR)=6.108 E(VDW )=32.550 E(ELEC)=38.336 | | E(HARM)=0.000 E(CDIH)=4.869 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1039.400 E(kin)=7249.024 temperature=501.013 | | Etotal =-8288.425 grad(E)=36.154 E(BOND)=2423.132 E(ANGL)=1993.184 | | E(DIHE)=1594.171 E(IMPR)=224.125 E(VDW )=515.413 E(ELEC)=-15089.627 | | E(HARM)=0.000 E(CDIH)=15.415 E(NCS )=0.000 E(NOE )=35.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=386.377 E(kin)=53.235 temperature=3.679 | | Etotal =386.362 grad(E)=0.569 E(BOND)=67.204 E(ANGL)=44.398 | | E(DIHE)=99.694 E(IMPR)=18.974 E(VDW )=101.262 E(ELEC)=294.320 | | E(HARM)=0.000 E(CDIH)=5.599 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 529500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1586.902 E(kin)=7211.284 temperature=498.405 | | Etotal =-8798.187 grad(E)=35.369 E(BOND)=2341.606 E(ANGL)=1996.350 | | E(DIHE)=1501.819 E(IMPR)=235.365 E(VDW )=449.639 E(ELEC)=-15370.006 | | E(HARM)=0.000 E(CDIH)=22.417 E(NCS )=0.000 E(NOE )=24.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1563.857 E(kin)=7245.809 temperature=500.791 | | Etotal =-8809.666 grad(E)=35.482 E(BOND)=2337.228 E(ANGL)=2001.240 | | E(DIHE)=1506.087 E(IMPR)=233.077 E(VDW )=399.448 E(ELEC)=-15341.281 | | E(HARM)=0.000 E(CDIH)=18.763 E(NCS )=0.000 E(NOE )=35.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.600 E(kin)=36.545 temperature=2.526 | | Etotal =55.588 grad(E)=0.141 E(BOND)=23.223 E(ANGL)=27.646 | | E(DIHE)=10.760 E(IMPR)=4.689 E(VDW )=33.683 E(ELEC)=24.422 | | E(HARM)=0.000 E(CDIH)=3.539 E(NCS )=0.000 E(NOE )=5.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1091.846 E(kin)=7248.703 temperature=500.991 | | Etotal =-8340.549 grad(E)=36.087 E(BOND)=2414.541 E(ANGL)=1993.989 | | E(DIHE)=1585.362 E(IMPR)=225.020 E(VDW )=503.816 E(ELEC)=-15114.792 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=35.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=399.250 E(kin)=51.818 temperature=3.581 | | Etotal =398.885 grad(E)=0.578 E(BOND)=69.158 E(ANGL)=43.085 | | E(DIHE)=98.259 E(IMPR)=18.260 E(VDW )=102.725 E(ELEC)=289.346 | | E(HARM)=0.000 E(CDIH)=5.520 E(NCS )=0.000 E(NOE )=6.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 537000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541999 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1740.980 E(kin)=7216.566 temperature=498.770 | | Etotal =-8957.546 grad(E)=35.466 E(BOND)=2373.607 E(ANGL)=1988.270 | | E(DIHE)=1480.067 E(IMPR)=215.124 E(VDW )=420.875 E(ELEC)=-15495.136 | | E(HARM)=0.000 E(CDIH)=20.650 E(NCS )=0.000 E(NOE )=38.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1635.871 E(kin)=7254.556 temperature=501.395 | | Etotal =-8890.427 grad(E)=35.456 E(BOND)=2337.137 E(ANGL)=2003.921 | | E(DIHE)=1498.785 E(IMPR)=236.874 E(VDW )=439.258 E(ELEC)=-15454.171 | | E(HARM)=0.000 E(CDIH)=17.023 E(NCS )=0.000 E(NOE )=30.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.965 E(kin)=37.872 temperature=2.618 | | Etotal =75.079 grad(E)=0.288 E(BOND)=29.379 E(ANGL)=27.658 | | E(DIHE)=9.171 E(IMPR)=11.974 E(VDW )=13.402 E(ELEC)=54.119 | | E(HARM)=0.000 E(CDIH)=3.585 E(NCS )=0.000 E(NOE )=7.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1141.303 E(kin)=7249.235 temperature=501.027 | | Etotal =-8390.538 grad(E)=36.029 E(BOND)=2407.504 E(ANGL)=1994.892 | | E(DIHE)=1577.492 E(IMPR)=226.098 E(VDW )=497.947 E(ELEC)=-15145.645 | | E(HARM)=0.000 E(CDIH)=15.866 E(NCS )=0.000 E(NOE )=35.308 | | 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 550 steps ----------------------- | E(kin)+E(total)=411.929 E(kin)=50.737 temperature=3.507 | | Etotal =412.488 grad(E)=0.587 E(BOND)=70.155 E(ANGL)=42.015 | | E(DIHE)=96.976 E(IMPR)=18.104 E(VDW )=99.769 E(ELEC)=293.079 | | E(HARM)=0.000 E(CDIH)=5.386 E(NCS )=0.000 E(NOE )=6.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 543522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547560 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1727.629 E(kin)=7224.417 temperature=499.312 | | Etotal =-8952.047 grad(E)=35.864 E(BOND)=2322.925 E(ANGL)=2032.270 | | E(DIHE)=1491.731 E(IMPR)=214.129 E(VDW )=443.629 E(ELEC)=-15503.679 | | E(HARM)=0.000 E(CDIH)=13.343 E(NCS )=0.000 E(NOE )=33.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1733.697 E(kin)=7234.134 temperature=499.984 | | Etotal =-8967.831 grad(E)=35.374 E(BOND)=2321.784 E(ANGL)=1999.435 | | E(DIHE)=1497.157 E(IMPR)=220.567 E(VDW )=425.521 E(ELEC)=-15480.362 | | E(HARM)=0.000 E(CDIH)=17.779 E(NCS )=0.000 E(NOE )=30.287 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.014 E(kin)=37.675 temperature=2.604 | | Etotal =42.010 grad(E)=0.262 E(BOND)=34.867 E(ANGL)=37.014 | | E(DIHE)=10.975 E(IMPR)=4.249 E(VDW )=15.816 E(ELEC)=33.147 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=5.486 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1190.669 E(kin)=7247.977 temperature=500.940 | | Etotal =-8438.646 grad(E)=35.975 E(BOND)=2400.361 E(ANGL)=1995.271 | | E(DIHE)=1570.797 E(IMPR)=225.637 E(VDW )=491.912 E(ELEC)=-15173.538 | | E(HARM)=0.000 E(CDIH)=16.025 E(NCS )=0.000 E(NOE )=34.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=427.070 E(kin)=49.954 temperature=3.453 | | Etotal =426.113 grad(E)=0.595 E(BOND)=71.932 E(ANGL)=41.640 | | E(DIHE)=95.517 E(IMPR)=17.444 E(VDW )=97.703 E(ELEC)=295.613 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=6.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550241 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553880 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1740.678 E(kin)=7195.865 temperature=497.339 | | Etotal =-8936.543 grad(E)=35.423 E(BOND)=2288.694 E(ANGL)=2028.171 | | E(DIHE)=1491.496 E(IMPR)=235.653 E(VDW )=486.759 E(ELEC)=-15506.903 | | E(HARM)=0.000 E(CDIH)=11.798 E(NCS )=0.000 E(NOE )=27.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1765.470 E(kin)=7234.507 temperature=500.010 | | Etotal =-8999.977 grad(E)=35.248 E(BOND)=2309.704 E(ANGL)=1994.289 | | E(DIHE)=1495.738 E(IMPR)=228.113 E(VDW )=418.513 E(ELEC)=-15492.273 | | E(HARM)=0.000 E(CDIH)=16.464 E(NCS )=0.000 E(NOE )=29.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.520 E(kin)=46.294 temperature=3.200 | | Etotal =54.146 grad(E)=0.320 E(BOND)=36.646 E(ANGL)=55.566 | | E(DIHE)=8.007 E(IMPR)=7.384 E(VDW )=50.699 E(ELEC)=29.648 | | E(HARM)=0.000 E(CDIH)=4.702 E(NCS )=0.000 E(NOE )=1.373 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1234.884 E(kin)=7246.940 temperature=500.869 | | Etotal =-8481.825 grad(E)=35.919 E(BOND)=2393.387 E(ANGL)=1995.195 | | E(DIHE)=1565.023 E(IMPR)=225.827 E(VDW )=486.266 E(ELEC)=-15198.056 | | E(HARM)=0.000 E(CDIH)=16.059 E(NCS )=0.000 E(NOE )=34.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=438.059 E(kin)=49.812 temperature=3.443 | | Etotal =436.124 grad(E)=0.610 E(BOND)=73.912 E(ANGL)=42.873 | | E(DIHE)=93.951 E(IMPR)=16.897 E(VDW )=96.912 E(ELEC)=296.557 | | E(HARM)=0.000 E(CDIH)=5.211 E(NCS )=0.000 E(NOE )=6.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1687.491 E(kin)=7146.450 temperature=493.924 | | Etotal =-8833.941 grad(E)=35.764 E(BOND)=2356.705 E(ANGL)=2059.332 | | E(DIHE)=1487.552 E(IMPR)=243.899 E(VDW )=421.791 E(ELEC)=-15453.647 | | E(HARM)=0.000 E(CDIH)=19.325 E(NCS )=0.000 E(NOE )=31.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1751.648 E(kin)=7227.048 temperature=499.494 | | Etotal =-8978.696 grad(E)=35.227 E(BOND)=2318.883 E(ANGL)=2012.642 | | E(DIHE)=1496.096 E(IMPR)=238.518 E(VDW )=437.623 E(ELEC)=-15528.177 | | E(HARM)=0.000 E(CDIH)=16.806 E(NCS )=0.000 E(NOE )=28.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.649 E(kin)=40.962 temperature=2.831 | | Etotal =51.730 grad(E)=0.283 E(BOND)=33.276 E(ANGL)=34.214 | | E(DIHE)=6.293 E(IMPR)=2.802 E(VDW )=19.611 E(ELEC)=32.590 | | E(HARM)=0.000 E(CDIH)=3.840 E(NCS )=0.000 E(NOE )=6.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1271.796 E(kin)=7245.519 temperature=500.771 | | Etotal =-8517.316 grad(E)=35.870 E(BOND)=2388.066 E(ANGL)=1996.441 | | E(DIHE)=1560.100 E(IMPR)=226.734 E(VDW )=482.791 E(ELEC)=-15221.636 | | E(HARM)=0.000 E(CDIH)=16.112 E(NCS )=0.000 E(NOE )=34.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=442.652 E(kin)=49.498 temperature=3.421 | | Etotal =439.527 grad(E)=0.619 E(BOND)=74.297 E(ANGL)=42.551 | | E(DIHE)=92.272 E(IMPR)=16.624 E(VDW )=94.368 E(ELEC)=298.276 | | E(HARM)=0.000 E(CDIH)=5.129 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 559972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1812.307 E(kin)=7257.906 temperature=501.627 | | Etotal =-9070.213 grad(E)=35.069 E(BOND)=2288.932 E(ANGL)=1983.914 | | E(DIHE)=1483.783 E(IMPR)=224.140 E(VDW )=394.467 E(ELEC)=-15495.753 | | E(HARM)=0.000 E(CDIH)=20.479 E(NCS )=0.000 E(NOE )=29.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1760.355 E(kin)=7251.347 temperature=501.173 | | Etotal =-9011.702 grad(E)=35.263 E(BOND)=2320.609 E(ANGL)=2000.732 | | E(DIHE)=1481.274 E(IMPR)=233.005 E(VDW )=413.405 E(ELEC)=-15515.276 | | E(HARM)=0.000 E(CDIH)=21.768 E(NCS )=0.000 E(NOE )=32.781 | | 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 50 steps ----------------------- | E(kin)+E(total)=68.636 E(kin)=47.927 temperature=3.312 | | Etotal =79.057 grad(E)=0.338 E(BOND)=33.746 E(ANGL)=45.929 | | E(DIHE)=5.659 E(IMPR)=11.826 E(VDW )=20.010 E(ELEC)=36.966 | | E(HARM)=0.000 E(CDIH)=4.191 E(NCS )=0.000 E(NOE )=4.276 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1304.367 E(kin)=7245.908 temperature=500.798 | | Etotal =-8550.275 grad(E)=35.829 E(BOND)=2383.569 E(ANGL)=1996.727 | | E(DIHE)=1554.845 E(IMPR)=227.152 E(VDW )=478.166 E(ELEC)=-15241.212 | | E(HARM)=0.000 E(CDIH)=16.489 E(NCS )=0.000 E(NOE )=33.990 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=445.021 E(kin)=49.416 temperature=3.415 | | Etotal =442.640 grad(E)=0.623 E(BOND)=74.237 E(ANGL)=42.798 | | E(DIHE)=91.298 E(IMPR)=16.422 E(VDW )=92.941 E(ELEC)=297.479 | | E(HARM)=0.000 E(CDIH)=5.264 E(NCS )=0.000 E(NOE )=6.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565799 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1858.373 E(kin)=7161.516 temperature=494.965 | | Etotal =-9019.889 grad(E)=34.956 E(BOND)=2316.357 E(ANGL)=2020.593 | | E(DIHE)=1507.716 E(IMPR)=220.869 E(VDW )=351.793 E(ELEC)=-15479.591 | | E(HARM)=0.000 E(CDIH)=12.275 E(NCS )=0.000 E(NOE )=30.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1842.959 E(kin)=7236.932 temperature=500.177 | | Etotal =-9079.891 grad(E)=35.157 E(BOND)=2305.599 E(ANGL)=2001.680 | | E(DIHE)=1495.446 E(IMPR)=224.513 E(VDW )=389.060 E(ELEC)=-15545.873 | | E(HARM)=0.000 E(CDIH)=18.620 E(NCS )=0.000 E(NOE )=31.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.414 E(kin)=48.775 temperature=3.371 | | Etotal =62.638 grad(E)=0.326 E(BOND)=37.472 E(ANGL)=26.435 | | E(DIHE)=12.268 E(IMPR)=9.603 E(VDW )=34.391 E(ELEC)=47.056 | | E(HARM)=0.000 E(CDIH)=4.146 E(NCS )=0.000 E(NOE )=3.993 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1338.029 E(kin)=7245.347 temperature=500.759 | | Etotal =-8583.376 grad(E)=35.787 E(BOND)=2378.695 E(ANGL)=1997.037 | | E(DIHE)=1551.133 E(IMPR)=226.987 E(VDW )=472.596 E(ELEC)=-15260.253 | | E(HARM)=0.000 E(CDIH)=16.623 E(NCS )=0.000 E(NOE )=33.807 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=450.312 E(kin)=49.424 temperature=3.416 | | Etotal =447.621 grad(E)=0.630 E(BOND)=74.904 E(ANGL)=41.980 | | E(DIHE)=89.613 E(IMPR)=16.094 E(VDW )=92.937 E(ELEC)=297.556 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1922.564 E(kin)=7302.496 temperature=504.709 | | Etotal =-9225.060 grad(E)=34.636 E(BOND)=2217.125 E(ANGL)=1945.893 | | E(DIHE)=1467.022 E(IMPR)=248.221 E(VDW )=251.175 E(ELEC)=-15405.347 | | E(HARM)=0.000 E(CDIH)=19.118 E(NCS )=0.000 E(NOE )=31.733 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1809.640 E(kin)=7246.697 temperature=500.852 | | Etotal =-9056.337 grad(E)=35.140 E(BOND)=2298.079 E(ANGL)=2005.672 | | E(DIHE)=1499.570 E(IMPR)=229.966 E(VDW )=303.960 E(ELEC)=-15437.807 | | E(HARM)=0.000 E(CDIH)=14.664 E(NCS )=0.000 E(NOE )=29.560 | | 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 50 steps ----------------------- | E(kin)+E(total)=48.075 E(kin)=54.503 temperature=3.767 | | Etotal =79.965 grad(E)=0.246 E(BOND)=35.607 E(ANGL)=27.549 | | E(DIHE)=18.575 E(IMPR)=12.776 E(VDW )=40.228 E(ELEC)=39.801 | | E(HARM)=0.000 E(CDIH)=3.923 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1365.771 E(kin)=7245.426 temperature=500.764 | | Etotal =-8611.197 grad(E)=35.749 E(BOND)=2373.953 E(ANGL)=1997.545 | | E(DIHE)=1548.099 E(IMPR)=227.162 E(VDW )=462.677 E(ELEC)=-15270.698 | | E(HARM)=0.000 E(CDIH)=16.507 E(NCS )=0.000 E(NOE )=33.557 | | 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 850 steps ----------------------- | E(kin)+E(total)=450.891 E(kin)=49.738 temperature=3.438 | | Etotal =448.708 grad(E)=0.633 E(BOND)=75.597 E(ANGL)=41.321 | | E(DIHE)=87.896 E(IMPR)=15.933 E(VDW )=98.989 E(ELEC)=291.839 | | E(HARM)=0.000 E(CDIH)=5.180 E(NCS )=0.000 E(NOE )=6.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571770 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1853.872 E(kin)=7257.306 temperature=501.585 | | Etotal =-9111.178 grad(E)=34.936 E(BOND)=2272.762 E(ANGL)=1921.081 | | E(DIHE)=1481.028 E(IMPR)=226.626 E(VDW )=267.204 E(ELEC)=-15336.999 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=45.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1855.759 E(kin)=7224.719 temperature=499.333 | | Etotal =-9080.477 grad(E)=35.118 E(BOND)=2289.652 E(ANGL)=1971.198 | | E(DIHE)=1471.228 E(IMPR)=235.714 E(VDW )=269.646 E(ELEC)=-15372.713 | | E(HARM)=0.000 E(CDIH)=17.749 E(NCS )=0.000 E(NOE )=37.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.088 E(kin)=44.522 temperature=3.077 | | Etotal =54.965 grad(E)=0.224 E(BOND)=36.410 E(ANGL)=43.180 | | E(DIHE)=12.308 E(IMPR)=8.246 E(VDW )=26.929 E(ELEC)=30.845 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=5.590 | | 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 900 steps ----------------------------- | E(kin)+E(total)=-1392.992 E(kin)=7244.276 temperature=500.685 | | Etotal =-8637.268 grad(E)=35.714 E(BOND)=2369.270 E(ANGL)=1996.081 | | E(DIHE)=1543.829 E(IMPR)=227.637 E(VDW )=451.953 E(ELEC)=-15276.365 | | E(HARM)=0.000 E(CDIH)=16.576 E(NCS )=0.000 E(NOE )=33.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=452.463 E(kin)=49.690 temperature=3.434 | | Etotal =449.307 grad(E)=0.634 E(BOND)=76.446 E(ANGL)=41.864 | | E(DIHE)=87.263 E(IMPR)=15.728 E(VDW )=106.065 E(ELEC)=284.670 | | E(HARM)=0.000 E(CDIH)=5.170 E(NCS )=0.000 E(NOE )=6.693 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 572682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1904.137 E(kin)=7195.511 temperature=497.314 | | Etotal =-9099.648 grad(E)=35.349 E(BOND)=2287.506 E(ANGL)=1984.000 | | E(DIHE)=1474.178 E(IMPR)=228.469 E(VDW )=342.919 E(ELEC)=-15456.205 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=24.968 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1898.221 E(kin)=7240.543 temperature=500.427 | | Etotal =-9138.764 grad(E)=35.050 E(BOND)=2280.671 E(ANGL)=1933.140 | | E(DIHE)=1479.458 E(IMPR)=224.538 E(VDW )=367.529 E(ELEC)=-15476.634 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=35.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.933 E(kin)=37.709 temperature=2.606 | | Etotal =40.217 grad(E)=0.223 E(BOND)=30.944 E(ANGL)=25.456 | | E(DIHE)=4.070 E(IMPR)=4.565 E(VDW )=34.517 E(ELEC)=56.321 | | E(HARM)=0.000 E(CDIH)=3.865 E(NCS )=0.000 E(NOE )=6.339 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1419.583 E(kin)=7244.079 temperature=500.671 | | Etotal =-8663.663 grad(E)=35.679 E(BOND)=2364.607 E(ANGL)=1992.768 | | E(DIHE)=1540.441 E(IMPR)=227.474 E(VDW )=447.509 E(ELEC)=-15286.906 | | E(HARM)=0.000 E(CDIH)=16.591 E(NCS )=0.000 E(NOE )=33.852 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=454.652 E(kin)=49.139 temperature=3.396 | | Etotal =451.527 grad(E)=0.636 E(BOND)=77.319 E(ANGL)=43.497 | | E(DIHE)=86.149 E(IMPR)=15.360 E(VDW )=105.241 E(ELEC)=280.961 | | E(HARM)=0.000 E(CDIH)=5.110 E(NCS )=0.000 E(NOE )=6.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577538 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1840.580 E(kin)=7170.752 temperature=495.603 | | Etotal =-9011.333 grad(E)=35.019 E(BOND)=2315.174 E(ANGL)=2061.878 | | E(DIHE)=1488.270 E(IMPR)=242.417 E(VDW )=244.070 E(ELEC)=-15404.546 | | E(HARM)=0.000 E(CDIH)=18.649 E(NCS )=0.000 E(NOE )=22.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1835.018 E(kin)=7224.592 temperature=499.324 | | Etotal =-9059.610 grad(E)=35.073 E(BOND)=2296.901 E(ANGL)=2040.253 | | E(DIHE)=1475.794 E(IMPR)=235.470 E(VDW )=306.899 E(ELEC)=-15466.238 | | E(HARM)=0.000 E(CDIH)=16.295 E(NCS )=0.000 E(NOE )=35.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.237 E(kin)=47.663 temperature=3.294 | | Etotal =46.048 grad(E)=0.277 E(BOND)=41.753 E(ANGL)=26.448 | | E(DIHE)=6.916 E(IMPR)=3.981 E(VDW )=31.501 E(ELEC)=25.107 | | E(HARM)=0.000 E(CDIH)=3.129 E(NCS )=0.000 E(NOE )=10.913 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1440.355 E(kin)=7243.105 temperature=500.604 | | Etotal =-8683.460 grad(E)=35.649 E(BOND)=2361.221 E(ANGL)=1995.143 | | E(DIHE)=1537.209 E(IMPR)=227.874 E(VDW )=440.479 E(ELEC)=-15295.872 | | E(HARM)=0.000 E(CDIH)=16.576 E(NCS )=0.000 E(NOE )=33.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=452.336 E(kin)=49.250 temperature=3.404 | | Etotal =448.593 grad(E)=0.637 E(BOND)=77.358 E(ANGL)=44.039 | | E(DIHE)=85.155 E(IMPR)=15.099 E(VDW )=107.288 E(ELEC)=276.679 | | E(HARM)=0.000 E(CDIH)=5.030 E(NCS )=0.000 E(NOE )=6.966 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578320 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1938.103 E(kin)=7246.475 temperature=500.837 | | Etotal =-9184.579 grad(E)=34.947 E(BOND)=2240.870 E(ANGL)=2029.188 | | E(DIHE)=1495.517 E(IMPR)=234.162 E(VDW )=271.384 E(ELEC)=-15495.414 | | E(HARM)=0.000 E(CDIH)=16.287 E(NCS )=0.000 E(NOE )=23.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1881.186 E(kin)=7249.103 temperature=501.018 | | Etotal =-9130.289 grad(E)=34.888 E(BOND)=2267.484 E(ANGL)=1988.910 | | E(DIHE)=1493.480 E(IMPR)=235.714 E(VDW )=262.349 E(ELEC)=-15429.643 | | E(HARM)=0.000 E(CDIH)=15.661 E(NCS )=0.000 E(NOE )=35.757 | | 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 50 steps ----------------------- | E(kin)+E(total)=43.576 E(kin)=38.965 temperature=2.693 | | Etotal =56.841 grad(E)=0.243 E(BOND)=37.394 E(ANGL)=32.010 | | E(DIHE)=4.821 E(IMPR)=2.158 E(VDW )=14.855 E(ELEC)=30.191 | | E(HARM)=0.000 E(CDIH)=4.604 E(NCS )=0.000 E(NOE )=8.977 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1461.347 E(kin)=7243.391 temperature=500.624 | | Etotal =-8704.738 grad(E)=35.613 E(BOND)=2356.758 E(ANGL)=1994.846 | | E(DIHE)=1535.126 E(IMPR)=228.247 E(VDW )=431.996 E(ELEC)=-15302.242 | | E(HARM)=0.000 E(CDIH)=16.533 E(NCS )=0.000 E(NOE )=33.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=451.407 E(kin)=48.826 temperature=3.375 | | Etotal =448.176 grad(E)=0.645 E(BOND)=78.513 E(ANGL)=43.562 | | E(DIHE)=83.630 E(IMPR)=14.836 E(VDW )=111.410 E(ELEC)=271.589 | | E(HARM)=0.000 E(CDIH)=5.015 E(NCS )=0.000 E(NOE )=7.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580299 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1851.236 E(kin)=7278.690 temperature=503.063 | | Etotal =-9129.927 grad(E)=34.950 E(BOND)=2274.554 E(ANGL)=1983.712 | | E(DIHE)=1487.316 E(IMPR)=216.013 E(VDW )=340.592 E(ELEC)=-15479.970 | | E(HARM)=0.000 E(CDIH)=21.404 E(NCS )=0.000 E(NOE )=26.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1894.023 E(kin)=7224.147 temperature=499.293 | | Etotal =-9118.169 grad(E)=34.922 E(BOND)=2274.283 E(ANGL)=1987.376 | | E(DIHE)=1479.622 E(IMPR)=231.125 E(VDW )=295.556 E(ELEC)=-15435.262 | | E(HARM)=0.000 E(CDIH)=14.063 E(NCS )=0.000 E(NOE )=35.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.917 E(kin)=53.412 temperature=3.692 | | Etotal =80.735 grad(E)=0.283 E(BOND)=38.352 E(ANGL)=35.704 | | E(DIHE)=9.790 E(IMPR)=10.949 E(VDW )=13.894 E(ELEC)=50.915 | | E(HARM)=0.000 E(CDIH)=5.320 E(NCS )=0.000 E(NOE )=5.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1481.014 E(kin)=7242.516 temperature=500.563 | | Etotal =-8723.530 grad(E)=35.581 E(BOND)=2353.009 E(ANGL)=1994.506 | | E(DIHE)=1532.603 E(IMPR)=228.378 E(VDW )=425.795 E(ELEC)=-15308.289 | | E(HARM)=0.000 E(CDIH)=16.420 E(NCS )=0.000 E(NOE )=34.047 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=450.362 E(kin)=49.207 temperature=3.401 | | Etotal =446.591 grad(E)=0.649 E(BOND)=79.033 E(ANGL)=43.264 | | E(DIHE)=82.547 E(IMPR)=14.694 E(VDW )=112.536 E(ELEC)=267.008 | | E(HARM)=0.000 E(CDIH)=5.055 E(NCS )=0.000 E(NOE )=7.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580468 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580400 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580558 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1942.358 E(kin)=7324.464 temperature=506.227 | | Etotal =-9266.822 grad(E)=34.362 E(BOND)=2188.182 E(ANGL)=2006.147 | | E(DIHE)=1464.409 E(IMPR)=230.875 E(VDW )=317.827 E(ELEC)=-15527.350 | | E(HARM)=0.000 E(CDIH)=19.329 E(NCS )=0.000 E(NOE )=33.759 | | 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)=-1880.927 E(kin)=7245.488 temperature=500.768 | | Etotal =-9126.414 grad(E)=34.938 E(BOND)=2271.434 E(ANGL)=1986.065 | | E(DIHE)=1493.017 E(IMPR)=215.994 E(VDW )=331.245 E(ELEC)=-15470.558 | | E(HARM)=0.000 E(CDIH)=15.759 E(NCS )=0.000 E(NOE )=30.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.092 E(kin)=46.311 temperature=3.201 | | Etotal =61.129 grad(E)=0.238 E(BOND)=46.501 E(ANGL)=31.494 | | E(DIHE)=11.789 E(IMPR)=7.141 E(VDW )=45.497 E(ELEC)=36.123 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=6.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1498.401 E(kin)=7242.645 temperature=500.572 | | Etotal =-8741.047 grad(E)=35.553 E(BOND)=2349.462 E(ANGL)=1994.139 | | E(DIHE)=1530.882 E(IMPR)=227.840 E(VDW )=421.684 E(ELEC)=-15315.344 | | E(HARM)=0.000 E(CDIH)=16.392 E(NCS )=0.000 E(NOE )=33.898 | | 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 1150 steps ----------------------- | E(kin)+E(total)=448.024 E(kin)=49.089 temperature=3.393 | | Etotal =444.618 grad(E)=0.650 E(BOND)=79.658 E(ANGL)=42.854 | | E(DIHE)=81.173 E(IMPR)=14.667 E(VDW )=112.141 E(ELEC)=263.335 | | E(HARM)=0.000 E(CDIH)=5.005 E(NCS )=0.000 E(NOE )=7.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580549 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580689 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1967.565 E(kin)=7178.571 temperature=496.144 | | Etotal =-9146.136 grad(E)=35.055 E(BOND)=2320.171 E(ANGL)=2007.494 | | E(DIHE)=1467.163 E(IMPR)=237.237 E(VDW )=226.756 E(ELEC)=-15433.220 | | E(HARM)=0.000 E(CDIH)=7.315 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1989.656 E(kin)=7236.673 temperature=500.159 | | Etotal =-9226.329 grad(E)=34.892 E(BOND)=2268.648 E(ANGL)=1976.773 | | E(DIHE)=1461.270 E(IMPR)=223.105 E(VDW )=308.956 E(ELEC)=-15511.098 | | E(HARM)=0.000 E(CDIH)=14.147 E(NCS )=0.000 E(NOE )=31.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.873 E(kin)=59.835 temperature=4.135 | | Etotal =67.645 grad(E)=0.444 E(BOND)=53.968 E(ANGL)=31.245 | | E(DIHE)=5.935 E(IMPR)=7.744 E(VDW )=38.649 E(ELEC)=60.248 | | E(HARM)=0.000 E(CDIH)=5.080 E(NCS )=0.000 E(NOE )=7.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1518.870 E(kin)=7242.396 temperature=500.555 | | Etotal =-8761.267 grad(E)=35.526 E(BOND)=2346.095 E(ANGL)=1993.416 | | E(DIHE)=1527.982 E(IMPR)=227.642 E(VDW )=416.987 E(ELEC)=-15323.500 | | E(HARM)=0.000 E(CDIH)=16.298 E(NCS )=0.000 E(NOE )=33.814 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=449.505 E(kin)=49.597 temperature=3.428 | | Etotal =446.142 grad(E)=0.656 E(BOND)=80.393 E(ANGL)=42.575 | | E(DIHE)=80.681 E(IMPR)=14.476 E(VDW )=112.344 E(ELEC)=261.032 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=7.066 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580970 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1798.218 E(kin)=7216.236 temperature=498.747 | | Etotal =-9014.455 grad(E)=35.373 E(BOND)=2237.684 E(ANGL)=1987.630 | | E(DIHE)=1477.153 E(IMPR)=199.534 E(VDW )=290.490 E(ELEC)=-15239.949 | | E(HARM)=0.000 E(CDIH)=11.207 E(NCS )=0.000 E(NOE )=21.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1885.945 E(kin)=7215.018 temperature=498.663 | | Etotal =-9100.964 grad(E)=35.004 E(BOND)=2272.094 E(ANGL)=1956.551 | | E(DIHE)=1480.927 E(IMPR)=214.241 E(VDW )=263.783 E(ELEC)=-15331.223 | | E(HARM)=0.000 E(CDIH)=15.927 E(NCS )=0.000 E(NOE )=26.737 | | 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)=69.034 E(kin)=42.936 temperature=2.968 | | Etotal =79.393 grad(E)=0.229 E(BOND)=36.198 E(ANGL)=28.975 | | E(DIHE)=6.887 E(IMPR)=10.838 E(VDW )=18.354 E(ELEC)=75.937 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=4.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1533.553 E(kin)=7241.301 temperature=500.479 | | Etotal =-8774.855 grad(E)=35.505 E(BOND)=2343.135 E(ANGL)=1991.941 | | E(DIHE)=1526.099 E(IMPR)=227.106 E(VDW )=410.859 E(ELEC)=-15323.809 | | E(HARM)=0.000 E(CDIH)=16.283 E(NCS )=0.000 E(NOE )=33.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=446.472 E(kin)=49.639 temperature=3.431 | | Etotal =442.452 grad(E)=0.653 E(BOND)=80.419 E(ANGL)=42.731 | | E(DIHE)=79.599 E(IMPR)=14.587 E(VDW )=114.154 E(ELEC)=256.213 | | E(HARM)=0.000 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=7.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580603 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1730.276 E(kin)=7198.887 temperature=497.548 | | Etotal =-8929.163 grad(E)=35.598 E(BOND)=2356.182 E(ANGL)=1976.206 | | E(DIHE)=1456.425 E(IMPR)=211.142 E(VDW )=131.116 E(ELEC)=-15104.842 | | E(HARM)=0.000 E(CDIH)=15.036 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.226 E(kin)=7226.727 temperature=499.472 | | Etotal =-9009.952 grad(E)=35.039 E(BOND)=2280.281 E(ANGL)=1953.836 | | E(DIHE)=1476.196 E(IMPR)=201.679 E(VDW )=191.387 E(ELEC)=-15163.662 | | E(HARM)=0.000 E(CDIH)=16.067 E(NCS )=0.000 E(NOE )=34.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.440 E(kin)=52.537 temperature=3.631 | | Etotal =61.571 grad(E)=0.370 E(BOND)=44.378 E(ANGL)=39.811 | | E(DIHE)=6.978 E(IMPR)=12.015 E(VDW )=66.759 E(ELEC)=88.535 | | E(HARM)=0.000 E(CDIH)=3.367 E(NCS )=0.000 E(NOE )=5.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1543.156 E(kin)=7240.741 temperature=500.440 | | Etotal =-8783.897 grad(E)=35.487 E(BOND)=2340.717 E(ANGL)=1990.476 | | E(DIHE)=1524.180 E(IMPR)=226.128 E(VDW )=402.417 E(ELEC)=-15317.650 | | E(HARM)=0.000 E(CDIH)=16.275 E(NCS )=0.000 E(NOE )=33.559 | | 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 1300 steps ----------------------- | E(kin)+E(total)=440.470 E(kin)=49.832 temperature=3.444 | | Etotal =436.377 grad(E)=0.650 E(BOND)=80.252 E(ANGL)=43.248 | | E(DIHE)=78.653 E(IMPR)=15.299 E(VDW )=120.344 E(ELEC)=253.713 | | E(HARM)=0.000 E(CDIH)=4.965 E(NCS )=0.000 E(NOE )=7.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1831.460 E(kin)=7244.744 temperature=500.717 | | Etotal =-9076.204 grad(E)=34.663 E(BOND)=2263.606 E(ANGL)=1982.720 | | E(DIHE)=1478.950 E(IMPR)=208.108 E(VDW )=211.898 E(ELEC)=-15267.342 | | E(HARM)=0.000 E(CDIH)=14.578 E(NCS )=0.000 E(NOE )=31.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1803.486 E(kin)=7245.585 temperature=500.775 | | Etotal =-9049.072 grad(E)=35.020 E(BOND)=2287.194 E(ANGL)=1992.365 | | E(DIHE)=1470.851 E(IMPR)=207.066 E(VDW )=169.875 E(ELEC)=-15221.247 | | E(HARM)=0.000 E(CDIH)=14.117 E(NCS )=0.000 E(NOE )=30.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.483 E(kin)=49.122 temperature=3.395 | | Etotal =48.841 grad(E)=0.377 E(BOND)=40.296 E(ANGL)=40.974 | | E(DIHE)=7.349 E(IMPR)=8.042 E(VDW )=35.637 E(ELEC)=53.979 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=3.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1552.798 E(kin)=7240.920 temperature=500.453 | | Etotal =-8793.718 grad(E)=35.470 E(BOND)=2338.735 E(ANGL)=1990.546 | | E(DIHE)=1522.205 E(IMPR)=225.422 E(VDW )=393.805 E(ELEC)=-15314.079 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=33.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=435.045 E(kin)=49.815 temperature=3.443 | | Etotal =431.240 grad(E)=0.648 E(BOND)=79.776 E(ANGL)=43.167 | | E(DIHE)=77.850 E(IMPR)=15.516 E(VDW )=126.183 E(ELEC)=249.851 | | E(HARM)=0.000 E(CDIH)=4.933 E(NCS )=0.000 E(NOE )=6.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580690 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1797.980 E(kin)=7216.497 temperature=498.765 | | Etotal =-9014.476 grad(E)=34.928 E(BOND)=2296.570 E(ANGL)=1957.494 | | E(DIHE)=1484.888 E(IMPR)=211.563 E(VDW )=152.798 E(ELEC)=-15161.342 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=29.125 | | 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)=-1771.754 E(kin)=7230.415 temperature=499.727 | | Etotal =-9002.169 grad(E)=35.017 E(BOND)=2288.877 E(ANGL)=2001.400 | | E(DIHE)=1492.896 E(IMPR)=214.442 E(VDW )=219.047 E(ELEC)=-15269.871 | | E(HARM)=0.000 E(CDIH)=19.418 E(NCS )=0.000 E(NOE )=31.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.745 E(kin)=44.907 temperature=3.104 | | Etotal =44.274 grad(E)=0.264 E(BOND)=41.902 E(ANGL)=44.465 | | E(DIHE)=11.008 E(IMPR)=8.337 E(VDW )=41.625 E(ELEC)=51.303 | | E(HARM)=0.000 E(CDIH)=4.243 E(NCS )=0.000 E(NOE )=4.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1560.618 E(kin)=7240.545 temperature=500.427 | | Etotal =-8801.163 grad(E)=35.453 E(BOND)=2336.954 E(ANGL)=1990.933 | | E(DIHE)=1521.158 E(IMPR)=225.030 E(VDW )=387.563 E(ELEC)=-15312.500 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=33.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=429.157 E(kin)=49.686 temperature=3.434 | | Etotal =425.315 grad(E)=0.644 E(BOND)=79.279 E(ANGL)=43.261 | | E(DIHE)=76.668 E(IMPR)=15.452 E(VDW )=128.324 E(ELEC)=245.677 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=6.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580534 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1855.523 E(kin)=7214.777 temperature=498.646 | | Etotal =-9070.300 grad(E)=35.050 E(BOND)=2254.738 E(ANGL)=2016.611 | | E(DIHE)=1477.795 E(IMPR)=240.557 E(VDW )=285.937 E(ELEC)=-15386.156 | | E(HARM)=0.000 E(CDIH)=15.822 E(NCS )=0.000 E(NOE )=24.395 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1842.045 E(kin)=7241.616 temperature=500.501 | | Etotal =-9083.661 grad(E)=34.975 E(BOND)=2277.616 E(ANGL)=1975.379 | | E(DIHE)=1491.857 E(IMPR)=215.149 E(VDW )=188.536 E(ELEC)=-15275.652 | | E(HARM)=0.000 E(CDIH)=13.988 E(NCS )=0.000 E(NOE )=29.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.935 E(kin)=39.721 temperature=2.745 | | Etotal =42.124 grad(E)=0.247 E(BOND)=34.082 E(ANGL)=40.709 | | E(DIHE)=9.952 E(IMPR)=14.057 E(VDW )=34.988 E(ELEC)=85.189 | | E(HARM)=0.000 E(CDIH)=5.031 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1570.322 E(kin)=7240.582 temperature=500.429 | | Etotal =-8810.904 grad(E)=35.437 E(BOND)=2334.908 E(ANGL)=1990.397 | | E(DIHE)=1520.148 E(IMPR)=224.689 E(VDW )=380.700 E(ELEC)=-15311.230 | | E(HARM)=0.000 E(CDIH)=16.230 E(NCS )=0.000 E(NOE )=33.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=424.835 E(kin)=49.376 temperature=3.413 | | Etotal =421.157 grad(E)=0.640 E(BOND)=78.903 E(ANGL)=43.269 | | E(DIHE)=75.547 E(IMPR)=15.511 E(VDW )=131.378 E(ELEC)=242.015 | | E(HARM)=0.000 E(CDIH)=4.967 E(NCS )=0.000 E(NOE )=6.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580440 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1830.881 E(kin)=7239.251 temperature=500.337 | | Etotal =-9070.133 grad(E)=34.950 E(BOND)=2283.710 E(ANGL)=2000.506 | | E(DIHE)=1477.066 E(IMPR)=200.859 E(VDW )=257.836 E(ELEC)=-15337.844 | | E(HARM)=0.000 E(CDIH)=12.773 E(NCS )=0.000 E(NOE )=34.962 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.363 E(kin)=7231.527 temperature=499.804 | | Etotal =-9043.891 grad(E)=35.093 E(BOND)=2294.245 E(ANGL)=2007.915 | | E(DIHE)=1473.319 E(IMPR)=212.949 E(VDW )=248.336 E(ELEC)=-15332.347 | | E(HARM)=0.000 E(CDIH)=16.285 E(NCS )=0.000 E(NOE )=35.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.724 E(kin)=39.760 temperature=2.748 | | Etotal =44.398 grad(E)=0.282 E(BOND)=39.829 E(ANGL)=36.002 | | E(DIHE)=4.914 E(IMPR)=8.508 E(VDW )=26.023 E(ELEC)=44.911 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=5.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1578.390 E(kin)=7240.280 temperature=500.409 | | Etotal =-8818.670 grad(E)=35.425 E(BOND)=2333.553 E(ANGL)=1990.981 | | E(DIHE)=1518.587 E(IMPR)=224.298 E(VDW )=376.288 E(ELEC)=-15311.934 | | E(HARM)=0.000 E(CDIH)=16.232 E(NCS )=0.000 E(NOE )=33.325 | | 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 1500 steps ----------------------- | E(kin)+E(total)=419.975 E(kin)=49.113 temperature=3.394 | | Etotal =416.264 grad(E)=0.635 E(BOND)=78.258 E(ANGL)=43.161 | | E(DIHE)=74.757 E(IMPR)=15.474 E(VDW )=131.423 E(ELEC)=238.119 | | E(HARM)=0.000 E(CDIH)=4.956 E(NCS )=0.000 E(NOE )=6.853 | | 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 581132 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1875.653 E(kin)=7238.245 temperature=500.268 | | Etotal =-9113.898 grad(E)=35.041 E(BOND)=2256.453 E(ANGL)=1989.495 | | E(DIHE)=1455.538 E(IMPR)=215.892 E(VDW )=209.586 E(ELEC)=-15287.401 | | E(HARM)=0.000 E(CDIH)=12.121 E(NCS )=0.000 E(NOE )=34.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1864.869 E(kin)=7240.178 temperature=500.402 | | Etotal =-9105.048 grad(E)=35.079 E(BOND)=2282.699 E(ANGL)=1991.808 | | E(DIHE)=1455.788 E(IMPR)=204.807 E(VDW )=207.445 E(ELEC)=-15296.729 | | E(HARM)=0.000 E(CDIH)=15.803 E(NCS )=0.000 E(NOE )=33.331 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.640 E(kin)=61.891 temperature=4.278 | | Etotal =82.758 grad(E)=0.216 E(BOND)=51.103 E(ANGL)=44.000 | | E(DIHE)=10.102 E(IMPR)=5.341 E(VDW )=37.115 E(ELEC)=38.391 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=5.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1587.632 E(kin)=7240.277 temperature=500.408 | | Etotal =-8827.908 grad(E)=35.414 E(BOND)=2331.912 E(ANGL)=1991.008 | | E(DIHE)=1516.561 E(IMPR)=223.669 E(VDW )=370.842 E(ELEC)=-15311.443 | | E(HARM)=0.000 E(CDIH)=16.218 E(NCS )=0.000 E(NOE )=33.325 | | 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 1550 steps ----------------------- | E(kin)+E(total)=416.391 E(kin)=49.577 temperature=3.426 | | Etotal =412.877 grad(E)=0.629 E(BOND)=78.050 E(ANGL)=43.188 | | E(DIHE)=74.395 E(IMPR)=15.636 E(VDW )=132.850 E(ELEC)=234.364 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=6.817 | | 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 581362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1816.843 E(kin)=7212.557 temperature=498.493 | | Etotal =-9029.400 grad(E)=35.416 E(BOND)=2342.932 E(ANGL)=1966.161 | | E(DIHE)=1446.636 E(IMPR)=232.139 E(VDW )=252.860 E(ELEC)=-15319.225 | | E(HARM)=0.000 E(CDIH)=16.341 E(NCS )=0.000 E(NOE )=32.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1852.428 E(kin)=7227.429 temperature=499.520 | | Etotal =-9079.858 grad(E)=35.129 E(BOND)=2292.835 E(ANGL)=1984.365 | | E(DIHE)=1461.889 E(IMPR)=223.597 E(VDW )=224.605 E(ELEC)=-15310.677 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=28.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.071 E(kin)=29.834 temperature=2.062 | | Etotal =37.387 grad(E)=0.219 E(BOND)=37.539 E(ANGL)=30.060 | | E(DIHE)=7.479 E(IMPR)=5.866 E(VDW )=28.639 E(ELEC)=56.590 | | E(HARM)=0.000 E(CDIH)=4.132 E(NCS )=0.000 E(NOE )=4.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1595.906 E(kin)=7239.875 temperature=500.381 | | Etotal =-8835.782 grad(E)=35.405 E(BOND)=2330.691 E(ANGL)=1990.800 | | E(DIHE)=1514.853 E(IMPR)=223.667 E(VDW )=366.272 E(ELEC)=-15311.419 | | E(HARM)=0.000 E(CDIH)=16.174 E(NCS )=0.000 E(NOE )=33.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=412.434 E(kin)=49.131 temperature=3.396 | | Etotal =408.785 grad(E)=0.622 E(BOND)=77.406 E(ANGL)=42.855 | | E(DIHE)=73.851 E(IMPR)=15.425 E(VDW )=133.307 E(ELEC)=230.890 | | E(HARM)=0.000 E(CDIH)=4.903 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1932.937 E(kin)=7181.604 temperature=496.353 | | Etotal =-9114.540 grad(E)=35.046 E(BOND)=2285.073 E(ANGL)=2018.363 | | E(DIHE)=1455.364 E(IMPR)=235.869 E(VDW )=220.533 E(ELEC)=-15382.023 | | E(HARM)=0.000 E(CDIH)=16.124 E(NCS )=0.000 E(NOE )=36.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1897.687 E(kin)=7247.084 temperature=500.879 | | Etotal =-9144.772 grad(E)=35.099 E(BOND)=2292.200 E(ANGL)=1987.665 | | E(DIHE)=1452.665 E(IMPR)=221.175 E(VDW )=257.970 E(ELEC)=-15405.279 | | E(HARM)=0.000 E(CDIH)=16.659 E(NCS )=0.000 E(NOE )=32.173 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=61.948 E(kin)=48.228 temperature=3.333 | | Etotal =70.398 grad(E)=0.259 E(BOND)=32.670 E(ANGL)=34.405 | | E(DIHE)=4.125 E(IMPR)=6.095 E(VDW )=23.318 E(ELEC)=57.558 | | E(HARM)=0.000 E(CDIH)=3.958 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1605.051 E(kin)=7240.094 temperature=500.396 | | Etotal =-8845.145 grad(E)=35.396 E(BOND)=2329.525 E(ANGL)=1990.705 | | E(DIHE)=1512.968 E(IMPR)=223.592 E(VDW )=362.990 E(ELEC)=-15314.263 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=33.150 | | 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 1650 steps ----------------------- | E(kin)+E(total)=409.560 E(kin)=49.119 temperature=3.395 | | Etotal =406.199 grad(E)=0.616 E(BOND)=76.720 E(ANGL)=42.627 | | E(DIHE)=73.504 E(IMPR)=15.232 E(VDW )=132.640 E(ELEC)=228.153 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=6.732 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582734 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582931 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1776.420 E(kin)=7151.992 temperature=494.307 | | Etotal =-8928.412 grad(E)=35.350 E(BOND)=2309.830 E(ANGL)=2037.748 | | E(DIHE)=1471.627 E(IMPR)=238.082 E(VDW )=239.923 E(ELEC)=-15270.892 | | E(HARM)=0.000 E(CDIH)=18.218 E(NCS )=0.000 E(NOE )=27.051 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1866.459 E(kin)=7214.726 temperature=498.642 | | Etotal =-9081.186 grad(E)=35.135 E(BOND)=2280.892 E(ANGL)=2021.304 | | E(DIHE)=1466.697 E(IMPR)=227.312 E(VDW )=275.940 E(ELEC)=-15398.262 | | E(HARM)=0.000 E(CDIH)=15.826 E(NCS )=0.000 E(NOE )=29.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.623 E(kin)=57.756 temperature=3.992 | | Etotal =71.111 grad(E)=0.223 E(BOND)=40.361 E(ANGL)=42.701 | | E(DIHE)=9.405 E(IMPR)=8.683 E(VDW )=31.655 E(ELEC)=59.475 | | E(HARM)=0.000 E(CDIH)=4.091 E(NCS )=0.000 E(NOE )=4.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1612.740 E(kin)=7239.348 temperature=500.344 | | Etotal =-8852.087 grad(E)=35.388 E(BOND)=2328.094 E(ANGL)=1991.605 | | E(DIHE)=1511.607 E(IMPR)=223.701 E(VDW )=360.430 E(ELEC)=-15316.734 | | E(HARM)=0.000 E(CDIH)=16.178 E(NCS )=0.000 E(NOE )=33.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=405.959 E(kin)=49.580 temperature=3.427 | | Etotal =402.348 grad(E)=0.610 E(BOND)=76.343 E(ANGL)=42.941 | | E(DIHE)=72.854 E(IMPR)=15.094 E(VDW )=131.612 E(ELEC)=225.451 | | E(HARM)=0.000 E(CDIH)=4.856 E(NCS )=0.000 E(NOE )=6.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582697 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1863.745 E(kin)=7236.178 temperature=500.125 | | Etotal =-9099.923 grad(E)=35.141 E(BOND)=2287.731 E(ANGL)=1976.477 | | E(DIHE)=1493.805 E(IMPR)=225.700 E(VDW )=343.753 E(ELEC)=-15471.592 | | E(HARM)=0.000 E(CDIH)=18.408 E(NCS )=0.000 E(NOE )=25.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.890 E(kin)=7247.452 temperature=500.904 | | Etotal =-9067.342 grad(E)=35.170 E(BOND)=2292.559 E(ANGL)=1984.925 | | E(DIHE)=1475.366 E(IMPR)=229.449 E(VDW )=271.841 E(ELEC)=-15367.654 | | E(HARM)=0.000 E(CDIH)=15.089 E(NCS )=0.000 E(NOE )=31.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.296 E(kin)=37.099 temperature=2.564 | | Etotal =47.828 grad(E)=0.237 E(BOND)=36.536 E(ANGL)=34.025 | | E(DIHE)=11.702 E(IMPR)=5.921 E(VDW )=52.505 E(ELEC)=74.983 | | E(HARM)=0.000 E(CDIH)=3.833 E(NCS )=0.000 E(NOE )=6.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1618.658 E(kin)=7239.579 temperature=500.360 | | Etotal =-8858.238 grad(E)=35.382 E(BOND)=2327.079 E(ANGL)=1991.414 | | E(DIHE)=1510.572 E(IMPR)=223.865 E(VDW )=357.898 E(ELEC)=-15318.189 | | E(HARM)=0.000 E(CDIH)=16.147 E(NCS )=0.000 E(NOE )=32.976 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=401.653 E(kin)=49.286 temperature=3.406 | | Etotal =398.259 grad(E)=0.604 E(BOND)=75.729 E(ANGL)=42.727 | | E(DIHE)=72.086 E(IMPR)=14.941 E(VDW )=130.856 E(ELEC)=222.730 | | E(HARM)=0.000 E(CDIH)=4.834 E(NCS )=0.000 E(NOE )=6.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1793.345 E(kin)=7225.813 temperature=499.409 | | Etotal =-9019.158 grad(E)=35.376 E(BOND)=2292.533 E(ANGL)=2044.229 | | E(DIHE)=1478.042 E(IMPR)=218.802 E(VDW )=189.687 E(ELEC)=-15289.674 | | E(HARM)=0.000 E(CDIH)=6.008 E(NCS )=0.000 E(NOE )=41.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1866.637 E(kin)=7226.570 temperature=499.461 | | Etotal =-9093.208 grad(E)=35.091 E(BOND)=2288.509 E(ANGL)=2004.958 | | E(DIHE)=1488.981 E(IMPR)=217.677 E(VDW )=251.618 E(ELEC)=-15391.674 | | E(HARM)=0.000 E(CDIH)=17.658 E(NCS )=0.000 E(NOE )=29.064 | | 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)=24.815 E(kin)=46.324 temperature=3.202 | | Etotal =55.892 grad(E)=0.312 E(BOND)=40.556 E(ANGL)=39.955 | | E(DIHE)=7.293 E(IMPR)=5.335 E(VDW )=44.979 E(ELEC)=50.440 | | E(HARM)=0.000 E(CDIH)=5.011 E(NCS )=0.000 E(NOE )=3.951 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1625.547 E(kin)=7239.218 temperature=500.335 | | Etotal =-8864.765 grad(E)=35.374 E(BOND)=2326.008 E(ANGL)=1991.790 | | E(DIHE)=1509.972 E(IMPR)=223.693 E(VDW )=354.946 E(ELEC)=-15320.230 | | E(HARM)=0.000 E(CDIH)=16.189 E(NCS )=0.000 E(NOE )=32.867 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=398.147 E(kin)=49.253 temperature=3.404 | | Etotal =394.692 grad(E)=0.599 E(BOND)=75.243 E(ANGL)=42.710 | | E(DIHE)=71.177 E(IMPR)=14.794 E(VDW )=130.419 E(ELEC)=220.107 | | E(HARM)=0.000 E(CDIH)=4.845 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 | ------------------------------------------------------------------------------- NBONDS: found 581182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579862 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1796.595 E(kin)=7232.028 temperature=499.838 | | Etotal =-9028.623 grad(E)=35.882 E(BOND)=2357.778 E(ANGL)=2041.780 | | E(DIHE)=1456.411 E(IMPR)=221.045 E(VDW )=252.769 E(ELEC)=-15401.820 | | E(HARM)=0.000 E(CDIH)=15.330 E(NCS )=0.000 E(NOE )=28.085 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1798.241 E(kin)=7235.863 temperature=500.103 | | Etotal =-9034.104 grad(E)=35.229 E(BOND)=2302.627 E(ANGL)=1993.267 | | E(DIHE)=1457.410 E(IMPR)=219.970 E(VDW )=260.100 E(ELEC)=-15314.846 | | E(HARM)=0.000 E(CDIH)=17.197 E(NCS )=0.000 E(NOE )=30.170 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.217 E(kin)=65.866 temperature=4.552 | | Etotal =72.998 grad(E)=0.537 E(BOND)=48.126 E(ANGL)=35.423 | | E(DIHE)=6.802 E(IMPR)=4.858 E(VDW )=35.383 E(ELEC)=52.361 | | E(HARM)=0.000 E(CDIH)=6.058 E(NCS )=0.000 E(NOE )=3.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1630.214 E(kin)=7239.127 temperature=500.329 | | Etotal =-8869.341 grad(E)=35.370 E(BOND)=2325.376 E(ANGL)=1991.830 | | E(DIHE)=1508.551 E(IMPR)=223.593 E(VDW )=352.383 E(ELEC)=-15320.085 | | E(HARM)=0.000 E(CDIH)=16.216 E(NCS )=0.000 E(NOE )=32.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=393.765 E(kin)=49.778 temperature=3.440 | | Etotal =390.474 grad(E)=0.598 E(BOND)=74.736 E(ANGL)=42.530 | | E(DIHE)=70.732 E(IMPR)=14.627 E(VDW )=129.691 E(ELEC)=217.285 | | E(HARM)=0.000 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579270 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1816.031 E(kin)=7227.008 temperature=499.491 | | Etotal =-9043.039 grad(E)=35.181 E(BOND)=2300.116 E(ANGL)=1993.856 | | E(DIHE)=1467.372 E(IMPR)=203.267 E(VDW )=188.493 E(ELEC)=-15251.351 | | E(HARM)=0.000 E(CDIH)=13.121 E(NCS )=0.000 E(NOE )=42.088 | | 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)=-1932.922 E(kin)=7235.659 temperature=500.089 | | Etotal =-9168.581 grad(E)=35.074 E(BOND)=2277.310 E(ANGL)=1970.042 | | E(DIHE)=1464.303 E(IMPR)=217.544 E(VDW )=187.136 E(ELEC)=-15329.970 | | E(HARM)=0.000 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=30.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.666 E(kin)=67.264 temperature=4.649 | | Etotal =83.362 grad(E)=0.321 E(BOND)=39.653 E(ANGL)=41.865 | | E(DIHE)=8.134 E(IMPR)=8.509 E(VDW )=27.404 E(ELEC)=60.695 | | E(HARM)=0.000 E(CDIH)=4.899 E(NCS )=0.000 E(NOE )=6.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1638.180 E(kin)=7239.036 temperature=500.323 | | Etotal =-8877.216 grad(E)=35.362 E(BOND)=2324.111 E(ANGL)=1991.257 | | E(DIHE)=1507.387 E(IMPR)=223.434 E(VDW )=348.034 E(ELEC)=-15320.345 | | E(HARM)=0.000 E(CDIH)=16.173 E(NCS )=0.000 E(NOE )=32.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=391.683 E(kin)=50.319 temperature=3.478 | | Etotal =388.503 grad(E)=0.595 E(BOND)=74.425 E(ANGL)=42.656 | | E(DIHE)=70.166 E(IMPR)=14.531 E(VDW )=130.754 E(ELEC)=214.638 | | E(HARM)=0.000 E(CDIH)=4.892 E(NCS )=0.000 E(NOE )=6.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577476 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1865.334 E(kin)=7223.758 temperature=499.267 | | Etotal =-9089.092 grad(E)=34.964 E(BOND)=2343.821 E(ANGL)=1966.113 | | E(DIHE)=1472.767 E(IMPR)=223.360 E(VDW )=153.612 E(ELEC)=-15292.220 | | E(HARM)=0.000 E(CDIH)=12.118 E(NCS )=0.000 E(NOE )=31.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.611 E(kin)=7239.571 temperature=500.360 | | Etotal =-9058.182 grad(E)=35.164 E(BOND)=2291.331 E(ANGL)=2003.818 | | E(DIHE)=1470.475 E(IMPR)=217.045 E(VDW )=155.371 E(ELEC)=-15238.741 | | E(HARM)=0.000 E(CDIH)=11.770 E(NCS )=0.000 E(NOE )=30.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.748 E(kin)=54.214 temperature=3.747 | | Etotal =70.332 grad(E)=0.441 E(BOND)=40.887 E(ANGL)=49.896 | | E(DIHE)=8.298 E(IMPR)=7.444 E(VDW )=22.794 E(ELEC)=31.626 | | E(HARM)=0.000 E(CDIH)=3.254 E(NCS )=0.000 E(NOE )=4.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1642.807 E(kin)=7239.050 temperature=500.324 | | Etotal =-8881.856 grad(E)=35.357 E(BOND)=2323.270 E(ANGL)=1991.579 | | E(DIHE)=1506.441 E(IMPR)=223.270 E(VDW )=343.094 E(ELEC)=-15318.252 | | E(HARM)=0.000 E(CDIH)=16.060 E(NCS )=0.000 E(NOE )=32.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=387.740 E(kin)=50.423 temperature=3.485 | | Etotal =384.720 grad(E)=0.592 E(BOND)=73.937 E(ANGL)=42.903 | | E(DIHE)=69.519 E(IMPR)=14.428 E(VDW )=132.661 E(ELEC)=212.321 | | E(HARM)=0.000 E(CDIH)=4.906 E(NCS )=0.000 E(NOE )=6.629 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 577346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1775.055 E(kin)=7276.340 temperature=502.901 | | Etotal =-9051.396 grad(E)=34.909 E(BOND)=2300.424 E(ANGL)=1980.666 | | E(DIHE)=1450.628 E(IMPR)=216.175 E(VDW )=203.065 E(ELEC)=-15251.804 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=40.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1806.374 E(kin)=7224.825 temperature=499.340 | | Etotal =-9031.199 grad(E)=35.273 E(BOND)=2296.865 E(ANGL)=2001.897 | | E(DIHE)=1465.404 E(IMPR)=221.021 E(VDW )=225.019 E(ELEC)=-15288.046 | | E(HARM)=0.000 E(CDIH)=15.918 E(NCS )=0.000 E(NOE )=30.723 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.909 E(kin)=42.582 temperature=2.943 | | Etotal =54.671 grad(E)=0.394 E(BOND)=42.286 E(ANGL)=40.313 | | E(DIHE)=7.448 E(IMPR)=4.121 E(VDW )=33.456 E(ELEC)=56.146 | | E(HARM)=0.000 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=5.080 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1646.896 E(kin)=7238.694 temperature=500.299 | | Etotal =-8885.590 grad(E)=35.355 E(BOND)=2322.610 E(ANGL)=1991.837 | | E(DIHE)=1505.415 E(IMPR)=223.214 E(VDW )=340.142 E(ELEC)=-15317.497 | | E(HARM)=0.000 E(CDIH)=16.057 E(NCS )=0.000 E(NOE )=32.633 | | 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 2000 steps ----------------------- | E(kin)+E(total)=383.757 E(kin)=50.291 temperature=3.476 | | Etotal =380.694 grad(E)=0.588 E(BOND)=73.429 E(ANGL)=42.870 | | E(DIHE)=68.953 E(IMPR)=14.266 E(VDW )=132.388 E(ELEC)=209.891 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=6.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4854 SELRPN: 0 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.01254 -0.03147 0.02512 ang. mom. [amu A/ps] : 76080.07487-135321.58489 -26995.15616 kin. ener. [Kcal/mol] : 0.51593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 12574 exclusions, 4287 interactions(1-4) and 8287 GB exclusions NBONDS: found 576086 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)=-720.343 E(kin)=7265.836 temperature=502.175 | | Etotal =-7986.179 grad(E)=34.374 E(BOND)=2256.224 E(ANGL)=2036.528 | | E(DIHE)=2417.713 E(IMPR)=302.645 E(VDW )=203.065 E(ELEC)=-15251.804 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=40.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 575910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-793.905 E(kin)=7247.944 temperature=500.938 | | Etotal =-8041.849 grad(E)=34.637 E(BOND)=2226.192 E(ANGL)=2031.890 | | E(DIHE)=2322.222 E(IMPR)=251.975 E(VDW )=176.769 E(ELEC)=-15109.148 | | E(HARM)=0.000 E(CDIH)=18.034 E(NCS )=0.000 E(NOE )=40.217 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-775.411 E(kin)=7243.241 temperature=500.613 | | Etotal =-8018.652 grad(E)=35.072 E(BOND)=2271.591 E(ANGL)=2061.342 | | E(DIHE)=2348.888 E(IMPR)=269.253 E(VDW )=189.604 E(ELEC)=-15208.417 | | E(HARM)=0.000 E(CDIH)=18.868 E(NCS )=0.000 E(NOE )=30.218 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.534 E(kin)=62.310 temperature=4.307 | | Etotal =71.798 grad(E)=0.582 E(BOND)=43.655 E(ANGL)=35.354 | | E(DIHE)=32.719 E(IMPR)=11.399 E(VDW )=33.601 E(ELEC)=38.978 | | E(HARM)=0.000 E(CDIH)=5.709 E(NCS )=0.000 E(NOE )=5.588 | | 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 575693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-828.172 E(kin)=7228.141 temperature=499.570 | | Etotal =-8056.313 grad(E)=35.444 E(BOND)=2312.988 E(ANGL)=2073.121 | | E(DIHE)=2284.120 E(IMPR)=244.027 E(VDW )=148.106 E(ELEC)=-15182.355 | | E(HARM)=0.000 E(CDIH)=17.223 E(NCS )=0.000 E(NOE )=46.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-798.173 E(kin)=7241.275 temperature=500.477 | | Etotal =-8039.448 grad(E)=35.000 E(BOND)=2268.718 E(ANGL)=2021.720 | | E(DIHE)=2300.309 E(IMPR)=245.540 E(VDW )=179.372 E(ELEC)=-15105.580 | | E(HARM)=0.000 E(CDIH)=15.967 E(NCS )=0.000 E(NOE )=34.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.015 E(kin)=45.436 temperature=3.140 | | Etotal =49.216 grad(E)=0.362 E(BOND)=42.219 E(ANGL)=33.311 | | E(DIHE)=13.069 E(IMPR)=5.960 E(VDW )=11.770 E(ELEC)=28.633 | | E(HARM)=0.000 E(CDIH)=4.093 E(NCS )=0.000 E(NOE )=3.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-786.792 E(kin)=7242.258 temperature=500.545 | | Etotal =-8029.050 grad(E)=35.036 E(BOND)=2270.154 E(ANGL)=2041.531 | | E(DIHE)=2324.598 E(IMPR)=257.397 E(VDW )=184.488 E(ELEC)=-15156.998 | | E(HARM)=0.000 E(CDIH)=17.418 E(NCS )=0.000 E(NOE )=32.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=31.380 E(kin)=54.539 temperature=3.769 | | Etotal =62.423 grad(E)=0.486 E(BOND)=42.967 E(ANGL)=39.651 | | E(DIHE)=34.794 E(IMPR)=14.944 E(VDW )=25.690 E(ELEC)=61.753 | | E(HARM)=0.000 E(CDIH)=5.175 E(NCS )=0.000 E(NOE )=5.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-903.834 E(kin)=7242.911 temperature=500.590 | | Etotal =-8146.745 grad(E)=35.086 E(BOND)=2265.827 E(ANGL)=2025.511 | | E(DIHE)=2312.270 E(IMPR)=221.306 E(VDW )=256.152 E(ELEC)=-15279.075 | | E(HARM)=0.000 E(CDIH)=25.218 E(NCS )=0.000 E(NOE )=26.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-926.901 E(kin)=7243.258 temperature=500.614 | | Etotal =-8170.160 grad(E)=34.951 E(BOND)=2266.598 E(ANGL)=2014.307 | | E(DIHE)=2304.213 E(IMPR)=239.787 E(VDW )=243.200 E(ELEC)=-15285.521 | | E(HARM)=0.000 E(CDIH)=17.319 E(NCS )=0.000 E(NOE )=29.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.348 E(kin)=50.811 temperature=3.512 | | Etotal =52.892 grad(E)=0.389 E(BOND)=41.886 E(ANGL)=45.095 | | E(DIHE)=11.516 E(IMPR)=8.432 E(VDW )=42.795 E(ELEC)=60.914 | | E(HARM)=0.000 E(CDIH)=6.517 E(NCS )=0.000 E(NOE )=6.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-833.495 E(kin)=7242.591 temperature=500.568 | | Etotal =-8076.087 grad(E)=35.008 E(BOND)=2268.969 E(ANGL)=2032.456 | | E(DIHE)=2317.803 E(IMPR)=251.527 E(VDW )=204.059 E(ELEC)=-15199.839 | | E(HARM)=0.000 E(CDIH)=17.385 E(NCS )=0.000 E(NOE )=31.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=73.887 E(kin)=53.327 temperature=3.686 | | Etotal =89.192 grad(E)=0.458 E(BOND)=42.643 E(ANGL)=43.482 | | E(DIHE)=30.719 E(IMPR)=15.540 E(VDW )=42.620 E(ELEC)=86.312 | | E(HARM)=0.000 E(CDIH)=5.658 E(NCS )=0.000 E(NOE )=5.640 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-903.999 E(kin)=7232.689 temperature=499.884 | | Etotal =-8136.688 grad(E)=35.018 E(BOND)=2284.566 E(ANGL)=2030.717 | | E(DIHE)=2325.454 E(IMPR)=240.843 E(VDW )=227.025 E(ELEC)=-15289.903 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=34.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-892.869 E(kin)=7234.495 temperature=500.009 | | Etotal =-8127.365 grad(E)=35.035 E(BOND)=2271.961 E(ANGL)=1986.796 | | E(DIHE)=2299.948 E(IMPR)=232.165 E(VDW )=225.656 E(ELEC)=-15197.597 | | E(HARM)=0.000 E(CDIH)=19.545 E(NCS )=0.000 E(NOE )=34.161 | | 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)=30.907 E(kin)=48.388 temperature=3.344 | | Etotal =52.395 grad(E)=0.186 E(BOND)=21.974 E(ANGL)=34.438 | | E(DIHE)=9.943 E(IMPR)=7.595 E(VDW )=34.873 E(ELEC)=42.541 | | E(HARM)=0.000 E(CDIH)=6.142 E(NCS )=0.000 E(NOE )=3.681 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-848.339 E(kin)=7240.567 temperature=500.428 | | Etotal =-8088.906 grad(E)=35.015 E(BOND)=2269.717 E(ANGL)=2021.041 | | E(DIHE)=2313.339 E(IMPR)=246.686 E(VDW )=209.458 E(ELEC)=-15199.279 | | E(HARM)=0.000 E(CDIH)=17.925 E(NCS )=0.000 E(NOE )=32.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=70.670 E(kin)=52.254 temperature=3.612 | | Etotal =84.532 grad(E)=0.407 E(BOND)=38.551 E(ANGL)=45.885 | | E(DIHE)=28.147 E(IMPR)=16.304 E(VDW )=41.879 E(ELEC)=77.722 | | E(HARM)=0.000 E(CDIH)=5.858 E(NCS )=0.000 E(NOE )=5.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.00672 0.05984 -0.02953 ang. mom. [amu A/ps] : 83272.71040 -61522.17463-417128.78501 kin. ener. [Kcal/mol] : 1.30440 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-1293.066 E(kin)=6727.215 temperature=464.948 | | Etotal =-8020.281 grad(E)=34.567 E(BOND)=2243.838 E(ANGL)=2091.515 | | E(DIHE)=2325.454 E(IMPR)=337.181 E(VDW )=227.025 E(ELEC)=-15289.903 | | E(HARM)=0.000 E(CDIH)=10.376 E(NCS )=0.000 E(NOE )=34.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576032 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576723 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1482.102 E(kin)=6835.121 temperature=472.406 | | Etotal =-8317.223 grad(E)=35.193 E(BOND)=2306.708 E(ANGL)=1984.643 | | E(DIHE)=2294.691 E(IMPR)=294.395 E(VDW )=259.580 E(ELEC)=-15506.405 | | E(HARM)=0.000 E(CDIH)=19.057 E(NCS )=0.000 E(NOE )=30.109 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1375.689 E(kin)=6899.639 temperature=476.865 | | Etotal =-8275.328 grad(E)=34.902 E(BOND)=2251.822 E(ANGL)=1979.337 | | E(DIHE)=2296.488 E(IMPR)=290.679 E(VDW )=226.609 E(ELEC)=-15371.188 | | E(HARM)=0.000 E(CDIH)=16.568 E(NCS )=0.000 E(NOE )=34.358 | | 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)=86.632 E(kin)=70.048 temperature=4.841 | | Etotal =106.951 grad(E)=0.487 E(BOND)=40.891 E(ANGL)=62.152 | | E(DIHE)=11.055 E(IMPR)=13.294 E(VDW )=18.716 E(ELEC)=55.485 | | E(HARM)=0.000 E(CDIH)=3.232 E(NCS )=0.000 E(NOE )=5.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578000 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1613.250 E(kin)=6862.111 temperature=474.272 | | Etotal =-8475.362 grad(E)=34.891 E(BOND)=2187.114 E(ANGL)=2007.395 | | E(DIHE)=2292.821 E(IMPR)=295.460 E(VDW )=235.373 E(ELEC)=-15548.351 | | E(HARM)=0.000 E(CDIH)=22.941 E(NCS )=0.000 E(NOE )=31.886 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.576 E(kin)=6889.768 temperature=476.183 | | Etotal =-8499.344 grad(E)=34.579 E(BOND)=2227.609 E(ANGL)=1908.554 | | E(DIHE)=2295.396 E(IMPR)=280.801 E(VDW )=296.458 E(ELEC)=-15560.245 | | E(HARM)=0.000 E(CDIH)=18.067 E(NCS )=0.000 E(NOE )=34.017 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.303 E(kin)=62.081 temperature=4.291 | | Etotal =63.873 grad(E)=0.518 E(BOND)=37.317 E(ANGL)=50.987 | | E(DIHE)=9.811 E(IMPR)=7.453 E(VDW )=39.078 E(ELEC)=53.703 | | E(HARM)=0.000 E(CDIH)=5.830 E(NCS )=0.000 E(NOE )=5.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1492.633 E(kin)=6894.703 temperature=476.524 | | Etotal =-8387.336 grad(E)=34.740 E(BOND)=2239.715 E(ANGL)=1943.945 | | E(DIHE)=2295.942 E(IMPR)=285.740 E(VDW )=261.534 E(ELEC)=-15465.717 | | E(HARM)=0.000 E(CDIH)=17.317 E(NCS )=0.000 E(NOE )=34.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.363 E(kin)=66.368 temperature=4.587 | | Etotal =142.495 grad(E)=0.528 E(BOND)=40.974 E(ANGL)=66.962 | | E(DIHE)=10.466 E(IMPR)=11.855 E(VDW )=46.459 E(ELEC)=109.165 | | E(HARM)=0.000 E(CDIH)=4.773 E(NCS )=0.000 E(NOE )=5.504 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1764.365 E(kin)=6827.373 temperature=471.871 | | Etotal =-8591.738 grad(E)=34.856 E(BOND)=2263.737 E(ANGL)=1913.238 | | E(DIHE)=2278.514 E(IMPR)=271.215 E(VDW )=319.647 E(ELEC)=-15696.788 | | E(HARM)=0.000 E(CDIH)=12.526 E(NCS )=0.000 E(NOE )=46.175 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1712.728 E(kin)=6891.108 temperature=476.276 | | Etotal =-8603.836 grad(E)=34.452 E(BOND)=2204.104 E(ANGL)=1891.897 | | E(DIHE)=2289.531 E(IMPR)=283.045 E(VDW )=244.592 E(ELEC)=-15566.060 | | E(HARM)=0.000 E(CDIH)=16.150 E(NCS )=0.000 E(NOE )=32.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.063 E(kin)=50.283 temperature=3.475 | | Etotal =60.563 grad(E)=0.396 E(BOND)=38.928 E(ANGL)=43.597 | | E(DIHE)=8.445 E(IMPR)=7.814 E(VDW )=45.161 E(ELEC)=61.687 | | E(HARM)=0.000 E(CDIH)=4.553 E(NCS )=0.000 E(NOE )=5.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1565.998 E(kin)=6893.505 temperature=476.441 | | Etotal =-8459.503 grad(E)=34.644 E(BOND)=2227.845 E(ANGL)=1926.596 | | E(DIHE)=2293.805 E(IMPR)=284.842 E(VDW )=255.887 E(ELEC)=-15499.165 | | E(HARM)=0.000 E(CDIH)=16.928 E(NCS )=0.000 E(NOE )=33.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.495 E(kin)=61.499 temperature=4.250 | | Etotal =158.667 grad(E)=0.507 E(BOND)=43.660 E(ANGL)=64.998 | | E(DIHE)=10.292 E(IMPR)=10.754 E(VDW )=46.718 E(ELEC)=107.007 | | E(HARM)=0.000 E(CDIH)=4.733 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 | ------------------------------------------------------------------------------- NBONDS: found 579480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580659 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580865 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1726.181 E(kin)=6809.429 temperature=470.630 | | Etotal =-8535.610 grad(E)=34.840 E(BOND)=2185.457 E(ANGL)=1937.688 | | E(DIHE)=2303.987 E(IMPR)=279.322 E(VDW )=215.853 E(ELEC)=-15501.304 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=35.735 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1772.903 E(kin)=6867.968 temperature=474.676 | | Etotal =-8640.871 grad(E)=34.404 E(BOND)=2198.270 E(ANGL)=1879.904 | | E(DIHE)=2297.336 E(IMPR)=275.083 E(VDW )=304.939 E(ELEC)=-15647.668 | | E(HARM)=0.000 E(CDIH)=15.826 E(NCS )=0.000 E(NOE )=35.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.427 E(kin)=53.377 temperature=3.689 | | Etotal =60.334 grad(E)=0.441 E(BOND)=40.001 E(ANGL)=42.313 | | E(DIHE)=12.224 E(IMPR)=8.976 E(VDW )=35.523 E(ELEC)=67.100 | | E(HARM)=0.000 E(CDIH)=6.626 E(NCS )=0.000 E(NOE )=7.397 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1617.724 E(kin)=6887.121 temperature=476.000 | | Etotal =-8504.845 grad(E)=34.584 E(BOND)=2220.451 E(ANGL)=1914.923 | | E(DIHE)=2294.688 E(IMPR)=282.402 E(VDW )=268.150 E(ELEC)=-15536.290 | | E(HARM)=0.000 E(CDIH)=16.653 E(NCS )=0.000 E(NOE )=34.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=161.413 E(kin)=60.590 temperature=4.188 | | Etotal =161.119 grad(E)=0.502 E(BOND)=44.650 E(ANGL)=63.443 | | E(DIHE)=10.915 E(IMPR)=11.169 E(VDW )=49.026 E(ELEC)=117.679 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=6.029 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.03947 0.05849 0.03314 ang. mom. [amu A/ps] :-201170.37590 -52041.80838-272361.16821 kin. ener. [Kcal/mol] : 1.76270 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-1891.653 E(kin)=6516.550 temperature=450.388 | | Etotal =-8408.203 grad(E)=34.441 E(BOND)=2145.940 E(ANGL)=1992.882 | | E(DIHE)=2303.987 E(IMPR)=391.051 E(VDW )=215.853 E(ELEC)=-15501.304 | | E(HARM)=0.000 E(CDIH)=7.652 E(NCS )=0.000 E(NOE )=35.735 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582201 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2289.860 E(kin)=6536.633 temperature=451.776 | | Etotal =-8826.493 grad(E)=33.536 E(BOND)=2132.145 E(ANGL)=1803.731 | | E(DIHE)=2285.948 E(IMPR)=317.033 E(VDW )=306.638 E(ELEC)=-15712.920 | | E(HARM)=0.000 E(CDIH)=6.731 E(NCS )=0.000 E(NOE )=34.201 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2155.141 E(kin)=6559.503 temperature=453.357 | | Etotal =-8714.644 grad(E)=33.736 E(BOND)=2119.723 E(ANGL)=1877.943 | | E(DIHE)=2275.892 E(IMPR)=327.778 E(VDW )=284.686 E(ELEC)=-15650.372 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=35.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.825 E(kin)=48.310 temperature=3.339 | | Etotal =107.648 grad(E)=0.317 E(BOND)=42.173 E(ANGL)=36.533 | | E(DIHE)=12.116 E(IMPR)=20.649 E(VDW )=24.562 E(ELEC)=59.618 | | E(HARM)=0.000 E(CDIH)=6.411 E(NCS )=0.000 E(NOE )=4.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2365.280 E(kin)=6520.068 temperature=450.631 | | Etotal =-8885.348 grad(E)=33.463 E(BOND)=2098.397 E(ANGL)=1867.506 | | E(DIHE)=2277.944 E(IMPR)=331.329 E(VDW )=226.388 E(ELEC)=-15724.473 | | E(HARM)=0.000 E(CDIH)=9.178 E(NCS )=0.000 E(NOE )=28.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2376.313 E(kin)=6520.540 temperature=450.664 | | Etotal =-8896.854 grad(E)=33.381 E(BOND)=2085.461 E(ANGL)=1827.150 | | E(DIHE)=2285.502 E(IMPR)=319.596 E(VDW )=255.870 E(ELEC)=-15712.727 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=29.122 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.979 E(kin)=47.341 temperature=3.272 | | Etotal =59.138 grad(E)=0.223 E(BOND)=30.293 E(ANGL)=40.691 | | E(DIHE)=6.679 E(IMPR)=15.228 E(VDW )=18.998 E(ELEC)=41.548 | | E(HARM)=0.000 E(CDIH)=3.395 E(NCS )=0.000 E(NOE )=3.396 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2265.727 E(kin)=6540.022 temperature=452.011 | | Etotal =-8805.749 grad(E)=33.559 E(BOND)=2102.592 E(ANGL)=1852.546 | | E(DIHE)=2280.697 E(IMPR)=323.687 E(VDW )=270.278 E(ELEC)=-15681.550 | | E(HARM)=0.000 E(CDIH)=13.846 E(NCS )=0.000 E(NOE )=32.155 | | 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)=146.871 E(kin)=51.643 temperature=3.569 | | Etotal =125.868 grad(E)=0.326 E(BOND)=40.517 E(ANGL)=46.262 | | E(DIHE)=10.899 E(IMPR)=18.598 E(VDW )=26.262 E(ELEC)=60.103 | | E(HARM)=0.000 E(CDIH)=5.173 E(NCS )=0.000 E(NOE )=5.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2476.576 E(kin)=6508.915 temperature=449.861 | | Etotal =-8985.490 grad(E)=33.297 E(BOND)=2065.756 E(ANGL)=1847.815 | | E(DIHE)=2296.689 E(IMPR)=326.519 E(VDW )=304.858 E(ELEC)=-15865.727 | | E(HARM)=0.000 E(CDIH)=20.511 E(NCS )=0.000 E(NOE )=18.088 | | 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)=-2422.634 E(kin)=6524.153 temperature=450.914 | | Etotal =-8946.786 grad(E)=33.320 E(BOND)=2082.914 E(ANGL)=1838.308 | | E(DIHE)=2286.602 E(IMPR)=326.683 E(VDW )=306.469 E(ELEC)=-15828.216 | | E(HARM)=0.000 E(CDIH)=14.817 E(NCS )=0.000 E(NOE )=25.635 | | 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)=33.770 E(kin)=31.447 temperature=2.173 | | Etotal =44.628 grad(E)=0.176 E(BOND)=29.822 E(ANGL)=40.578 | | E(DIHE)=9.651 E(IMPR)=12.419 E(VDW )=45.024 E(ELEC)=74.219 | | E(HARM)=0.000 E(CDIH)=3.786 E(NCS )=0.000 E(NOE )=5.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2318.029 E(kin)=6534.732 temperature=451.645 | | Etotal =-8852.761 grad(E)=33.479 E(BOND)=2096.033 E(ANGL)=1847.800 | | E(DIHE)=2282.665 E(IMPR)=324.686 E(VDW )=282.342 E(ELEC)=-15730.438 | | E(HARM)=0.000 E(CDIH)=14.169 E(NCS )=0.000 E(NOE )=29.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.239 E(kin)=46.515 temperature=3.215 | | Etotal =125.084 grad(E)=0.307 E(BOND)=38.430 E(ANGL)=44.952 | | E(DIHE)=10.862 E(IMPR)=16.852 E(VDW )=37.770 E(ELEC)=94.998 | | E(HARM)=0.000 E(CDIH)=4.778 E(NCS )=0.000 E(NOE )=6.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2534.878 E(kin)=6538.110 temperature=451.878 | | Etotal =-9072.988 grad(E)=33.251 E(BOND)=2090.083 E(ANGL)=1840.061 | | E(DIHE)=2275.172 E(IMPR)=328.276 E(VDW )=370.869 E(ELEC)=-16031.085 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=34.072 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2471.714 E(kin)=6519.159 temperature=450.569 | | Etotal =-8990.873 grad(E)=33.238 E(BOND)=2079.559 E(ANGL)=1858.173 | | E(DIHE)=2286.613 E(IMPR)=325.697 E(VDW )=324.858 E(ELEC)=-15909.060 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=27.347 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.585 E(kin)=44.359 temperature=3.066 | | Etotal =58.794 grad(E)=0.333 E(BOND)=33.797 E(ANGL)=32.459 | | E(DIHE)=8.478 E(IMPR)=11.902 E(VDW )=25.967 E(ELEC)=52.623 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=8.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2356.451 E(kin)=6530.839 temperature=451.376 | | Etotal =-8887.289 grad(E)=33.419 E(BOND)=2091.914 E(ANGL)=1850.394 | | E(DIHE)=2283.652 E(IMPR)=324.939 E(VDW )=292.971 E(ELEC)=-15775.094 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=29.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.897 E(kin)=46.477 temperature=3.212 | | Etotal =127.182 grad(E)=0.330 E(BOND)=38.002 E(ANGL)=42.416 | | E(DIHE)=10.459 E(IMPR)=15.767 E(VDW )=39.717 E(ELEC)=115.944 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=6.900 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.05911 0.02949 -0.03836 ang. mom. [amu A/ps] : -42307.99721 76282.42631 37593.68021 kin. ener. [Kcal/mol] : 1.69226 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-2810.723 E(kin)=6118.727 temperature=422.893 | | Etotal =-8929.449 grad(E)=32.952 E(BOND)=2053.206 E(ANGL)=1889.166 | | E(DIHE)=2275.172 E(IMPR)=459.587 E(VDW )=370.869 E(ELEC)=-16031.085 | | E(HARM)=0.000 E(CDIH)=19.564 E(NCS )=0.000 E(NOE )=34.072 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584784 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3230.012 E(kin)=6152.056 temperature=425.196 | | Etotal =-9382.068 grad(E)=32.576 E(BOND)=2029.872 E(ANGL)=1797.344 | | E(DIHE)=2288.360 E(IMPR)=333.207 E(VDW )=370.582 E(ELEC)=-16244.857 | | E(HARM)=0.000 E(CDIH)=17.857 E(NCS )=0.000 E(NOE )=25.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3044.320 E(kin)=6202.178 temperature=428.661 | | Etotal =-9246.498 grad(E)=32.632 E(BOND)=2034.249 E(ANGL)=1805.546 | | E(DIHE)=2283.307 E(IMPR)=364.883 E(VDW )=333.027 E(ELEC)=-16111.672 | | E(HARM)=0.000 E(CDIH)=15.062 E(NCS )=0.000 E(NOE )=29.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.088 E(kin)=42.071 temperature=2.908 | | Etotal =118.467 grad(E)=0.252 E(BOND)=37.381 E(ANGL)=34.235 | | E(DIHE)=6.421 E(IMPR)=24.310 E(VDW )=35.327 E(ELEC)=87.415 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=4.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3262.684 E(kin)=6217.750 temperature=429.737 | | Etotal =-9480.434 grad(E)=32.305 E(BOND)=1974.475 E(ANGL)=1801.311 | | E(DIHE)=2269.556 E(IMPR)=374.967 E(VDW )=368.418 E(ELEC)=-16304.427 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3244.620 E(kin)=6154.272 temperature=425.350 | | Etotal =-9398.892 grad(E)=32.308 E(BOND)=2012.929 E(ANGL)=1766.284 | | E(DIHE)=2289.214 E(IMPR)=345.979 E(VDW )=396.313 E(ELEC)=-16254.167 | | E(HARM)=0.000 E(CDIH)=11.792 E(NCS )=0.000 E(NOE )=32.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.122 E(kin)=30.205 temperature=2.088 | | Etotal =31.630 grad(E)=0.140 E(BOND)=38.722 E(ANGL)=23.305 | | E(DIHE)=7.648 E(IMPR)=13.211 E(VDW )=23.572 E(ELEC)=33.940 | | E(HARM)=0.000 E(CDIH)=3.322 E(NCS )=0.000 E(NOE )=5.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3144.470 E(kin)=6178.225 temperature=427.005 | | Etotal =-9322.695 grad(E)=32.470 E(BOND)=2023.589 E(ANGL)=1785.915 | | E(DIHE)=2286.261 E(IMPR)=355.431 E(VDW )=364.670 E(ELEC)=-16182.920 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=30.932 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.317 E(kin)=43.760 temperature=3.024 | | Etotal =115.427 grad(E)=0.260 E(BOND)=39.522 E(ANGL)=35.255 | | E(DIHE)=7.654 E(IMPR)=21.728 E(VDW )=43.624 E(ELEC)=97.329 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=5.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3345.357 E(kin)=6121.169 temperature=423.062 | | Etotal =-9466.526 grad(E)=32.374 E(BOND)=1945.721 E(ANGL)=1791.330 | | E(DIHE)=2278.822 E(IMPR)=345.112 E(VDW )=382.682 E(ELEC)=-16263.686 | | E(HARM)=0.000 E(CDIH)=22.768 E(NCS )=0.000 E(NOE )=30.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3393.827 E(kin)=6157.230 temperature=425.554 | | Etotal =-9551.057 grad(E)=32.129 E(BOND)=1994.097 E(ANGL)=1748.751 | | E(DIHE)=2272.429 E(IMPR)=342.903 E(VDW )=402.657 E(ELEC)=-16358.064 | | E(HARM)=0.000 E(CDIH)=14.567 E(NCS )=0.000 E(NOE )=31.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.866 E(kin)=53.309 temperature=3.684 | | Etotal =56.307 grad(E)=0.206 E(BOND)=38.532 E(ANGL)=35.870 | | E(DIHE)=7.311 E(IMPR)=12.214 E(VDW )=21.049 E(ELEC)=56.355 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=3.387 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3227.589 E(kin)=6171.227 temperature=426.521 | | Etotal =-9398.816 grad(E)=32.356 E(BOND)=2013.758 E(ANGL)=1773.527 | | E(DIHE)=2281.650 E(IMPR)=351.255 E(VDW )=377.333 E(ELEC)=-16241.301 | | E(HARM)=0.000 E(CDIH)=13.807 E(NCS )=0.000 E(NOE )=31.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=163.122 E(kin)=48.186 temperature=3.330 | | Etotal =146.724 grad(E)=0.292 E(BOND)=41.587 E(ANGL)=39.553 | | E(DIHE)=9.970 E(IMPR)=19.983 E(VDW )=41.678 E(ELEC)=119.125 | | E(HARM)=0.000 E(CDIH)=4.157 E(NCS )=0.000 E(NOE )=4.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587261 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587265 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3335.721 E(kin)=6179.333 temperature=427.082 | | Etotal =-9515.054 grad(E)=32.080 E(BOND)=1968.709 E(ANGL)=1765.625 | | E(DIHE)=2294.407 E(IMPR)=327.786 E(VDW )=395.769 E(ELEC)=-16303.775 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=27.723 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3355.793 E(kin)=6148.884 temperature=424.977 | | Etotal =-9504.677 grad(E)=32.172 E(BOND)=1993.110 E(ANGL)=1784.073 | | E(DIHE)=2283.164 E(IMPR)=328.815 E(VDW )=394.329 E(ELEC)=-16328.962 | | E(HARM)=0.000 E(CDIH)=14.344 E(NCS )=0.000 E(NOE )=26.448 | | 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)=16.748 E(kin)=33.174 temperature=2.293 | | Etotal =35.821 grad(E)=0.210 E(BOND)=30.495 E(ANGL)=21.386 | | E(DIHE)=14.208 E(IMPR)=7.726 E(VDW )=23.154 E(ELEC)=28.585 | | E(HARM)=0.000 E(CDIH)=4.098 E(NCS )=0.000 E(NOE )=3.484 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3259.640 E(kin)=6165.641 temperature=426.135 | | Etotal =-9425.281 grad(E)=32.310 E(BOND)=2008.596 E(ANGL)=1776.164 | | E(DIHE)=2282.029 E(IMPR)=345.645 E(VDW )=381.582 E(ELEC)=-16263.216 | | E(HARM)=0.000 E(CDIH)=13.941 E(NCS )=0.000 E(NOE )=29.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.015 E(kin)=45.936 temperature=3.175 | | Etotal =136.264 grad(E)=0.285 E(BOND)=40.119 E(ANGL)=36.174 | | E(DIHE)=11.200 E(IMPR)=20.220 E(VDW )=38.614 E(ELEC)=110.852 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=4.992 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.04654 0.00524 -0.00721 ang. mom. [amu A/ps] :-190997.49697 41585.15150-140995.96185 kin. ener. [Kcal/mol] : 0.65127 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-3608.491 E(kin)=5757.656 temperature=397.938 | | Etotal =-9366.147 grad(E)=31.873 E(BOND)=1932.512 E(ANGL)=1819.614 | | E(DIHE)=2294.407 E(IMPR)=458.901 E(VDW )=395.769 E(ELEC)=-16303.775 | | E(HARM)=0.000 E(CDIH)=8.701 E(NCS )=0.000 E(NOE )=27.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587672 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3986.787 E(kin)=5759.682 temperature=398.078 | | Etotal =-9746.469 grad(E)=31.523 E(BOND)=1940.020 E(ANGL)=1665.809 | | E(DIHE)=2281.053 E(IMPR)=369.710 E(VDW )=260.085 E(ELEC)=-16314.122 | | E(HARM)=0.000 E(CDIH)=22.155 E(NCS )=0.000 E(NOE )=28.820 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3862.829 E(kin)=5833.428 temperature=403.175 | | Etotal =-9696.257 grad(E)=31.401 E(BOND)=1929.980 E(ANGL)=1704.215 | | E(DIHE)=2296.301 E(IMPR)=368.962 E(VDW )=281.061 E(ELEC)=-16321.596 | | E(HARM)=0.000 E(CDIH)=12.411 E(NCS )=0.000 E(NOE )=32.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.969 E(kin)=55.182 temperature=3.814 | | Etotal =127.438 grad(E)=0.299 E(BOND)=36.038 E(ANGL)=50.007 | | E(DIHE)=6.987 E(IMPR)=27.662 E(VDW )=51.878 E(ELEC)=26.062 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=3.893 | | 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 587590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588889 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4070.659 E(kin)=5845.665 temperature=404.020 | | Etotal =-9916.324 grad(E)=31.202 E(BOND)=1924.870 E(ANGL)=1709.913 | | E(DIHE)=2281.527 E(IMPR)=353.402 E(VDW )=451.464 E(ELEC)=-16673.300 | | E(HARM)=0.000 E(CDIH)=12.448 E(NCS )=0.000 E(NOE )=23.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4061.671 E(kin)=5800.919 temperature=400.928 | | Etotal =-9862.591 grad(E)=31.131 E(BOND)=1913.710 E(ANGL)=1695.866 | | E(DIHE)=2281.879 E(IMPR)=359.135 E(VDW )=355.533 E(ELEC)=-16511.987 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=29.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.267 E(kin)=40.260 temperature=2.783 | | Etotal =34.129 grad(E)=0.220 E(BOND)=21.049 E(ANGL)=32.159 | | E(DIHE)=5.900 E(IMPR)=22.249 E(VDW )=43.614 E(ELEC)=72.309 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=3.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3962.250 E(kin)=5817.174 temperature=402.051 | | Etotal =-9779.424 grad(E)=31.266 E(BOND)=1921.845 E(ANGL)=1700.041 | | E(DIHE)=2289.090 E(IMPR)=364.049 E(VDW )=318.297 E(ELEC)=-16416.792 | | E(HARM)=0.000 E(CDIH)=13.013 E(NCS )=0.000 E(NOE )=31.034 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.830 E(kin)=50.962 temperature=3.522 | | Etotal =124.978 grad(E)=0.296 E(BOND)=30.612 E(ANGL)=42.248 | | E(DIHE)=9.686 E(IMPR)=25.578 E(VDW )=60.690 E(ELEC)=109.618 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=3.880 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590750 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4185.724 E(kin)=5780.564 temperature=399.521 | | Etotal =-9966.288 grad(E)=31.147 E(BOND)=1899.722 E(ANGL)=1666.169 | | E(DIHE)=2282.310 E(IMPR)=328.506 E(VDW )=442.651 E(ELEC)=-16637.485 | | E(HARM)=0.000 E(CDIH)=17.858 E(NCS )=0.000 E(NOE )=33.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4120.239 E(kin)=5799.878 temperature=400.856 | | Etotal =-9920.117 grad(E)=31.053 E(BOND)=1920.280 E(ANGL)=1668.816 | | E(DIHE)=2295.744 E(IMPR)=336.161 E(VDW )=486.835 E(ELEC)=-16671.164 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=28.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.160 E(kin)=36.231 temperature=2.504 | | Etotal =48.266 grad(E)=0.190 E(BOND)=29.875 E(ANGL)=38.116 | | E(DIHE)=10.104 E(IMPR)=9.637 E(VDW )=43.425 E(ELEC)=30.303 | | E(HARM)=0.000 E(CDIH)=3.080 E(NCS )=0.000 E(NOE )=3.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4014.913 E(kin)=5811.408 temperature=401.653 | | Etotal =-9826.322 grad(E)=31.195 E(BOND)=1921.323 E(ANGL)=1689.632 | | E(DIHE)=2291.308 E(IMPR)=354.753 E(VDW )=374.476 E(ELEC)=-16501.582 | | E(HARM)=0.000 E(CDIH)=13.488 E(NCS )=0.000 E(NOE )=30.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.077 E(kin)=47.281 temperature=3.268 | | Etotal =124.853 grad(E)=0.283 E(BOND)=30.377 E(ANGL)=43.484 | | E(DIHE)=10.316 E(IMPR)=25.297 E(VDW )=96.935 E(ELEC)=150.651 | | E(HARM)=0.000 E(CDIH)=3.949 E(NCS )=0.000 E(NOE )=3.929 | | 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 591059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592408 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4148.711 E(kin)=5817.501 temperature=402.074 | | Etotal =-9966.211 grad(E)=30.840 E(BOND)=1937.467 E(ANGL)=1660.878 | | E(DIHE)=2296.805 E(IMPR)=346.670 E(VDW )=344.464 E(ELEC)=-16599.264 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=33.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4149.797 E(kin)=5783.730 temperature=399.740 | | Etotal =-9933.527 grad(E)=30.960 E(BOND)=1905.430 E(ANGL)=1669.060 | | E(DIHE)=2288.621 E(IMPR)=341.264 E(VDW )=421.413 E(ELEC)=-16610.937 | | E(HARM)=0.000 E(CDIH)=14.381 E(NCS )=0.000 E(NOE )=37.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.338 E(kin)=47.436 temperature=3.279 | | Etotal =47.038 grad(E)=0.295 E(BOND)=31.114 E(ANGL)=32.292 | | E(DIHE)=9.164 E(IMPR)=9.287 E(VDW )=37.334 E(ELEC)=31.466 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=4.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4048.634 E(kin)=5804.489 temperature=401.175 | | Etotal =-9853.123 grad(E)=31.136 E(BOND)=1917.350 E(ANGL)=1684.489 | | E(DIHE)=2290.636 E(IMPR)=351.381 E(VDW )=386.210 E(ELEC)=-16528.921 | | E(HARM)=0.000 E(CDIH)=13.711 E(NCS )=0.000 E(NOE )=32.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.060 E(kin)=48.814 temperature=3.374 | | Etotal =119.997 grad(E)=0.304 E(BOND)=31.328 E(ANGL)=41.931 | | E(DIHE)=10.107 E(IMPR)=23.144 E(VDW )=88.367 E(ELEC)=139.684 | | E(HARM)=0.000 E(CDIH)=3.947 E(NCS )=0.000 E(NOE )=5.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.02744 0.04768 0.06616 ang. mom. [amu A/ps] : -91956.34710-267211.18783 94758.18712 kin. ener. [Kcal/mol] : 2.14726 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-4367.477 E(kin)=5444.543 temperature=376.297 | | Etotal =-9812.020 grad(E)=30.714 E(BOND)=1902.872 E(ANGL)=1710.996 | | E(DIHE)=2296.805 E(IMPR)=485.338 E(VDW )=344.464 E(ELEC)=-16599.264 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=33.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592947 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593485 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4713.887 E(kin)=5477.379 temperature=378.566 | | Etotal =-10191.266 grad(E)=30.141 E(BOND)=1859.413 E(ANGL)=1518.604 | | E(DIHE)=2302.629 E(IMPR)=359.147 E(VDW )=444.190 E(ELEC)=-16715.550 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=22.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4632.785 E(kin)=5468.973 temperature=377.986 | | Etotal =-10101.758 grad(E)=30.361 E(BOND)=1846.688 E(ANGL)=1575.348 | | E(DIHE)=2294.974 E(IMPR)=378.331 E(VDW )=402.057 E(ELEC)=-16645.585 | | E(HARM)=0.000 E(CDIH)=15.758 E(NCS )=0.000 E(NOE )=30.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.454 E(kin)=54.901 temperature=3.794 | | Etotal =77.817 grad(E)=0.279 E(BOND)=30.772 E(ANGL)=40.586 | | E(DIHE)=13.179 E(IMPR)=23.250 E(VDW )=39.871 E(ELEC)=40.469 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=9.868 | | 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 593415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4843.559 E(kin)=5482.290 temperature=378.906 | | Etotal =-10325.848 grad(E)=29.919 E(BOND)=1812.813 E(ANGL)=1520.701 | | E(DIHE)=2288.103 E(IMPR)=361.129 E(VDW )=376.360 E(ELEC)=-16720.535 | | E(HARM)=0.000 E(CDIH)=10.969 E(NCS )=0.000 E(NOE )=24.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4809.572 E(kin)=5441.872 temperature=376.112 | | Etotal =-10251.444 grad(E)=30.129 E(BOND)=1828.633 E(ANGL)=1534.668 | | E(DIHE)=2296.614 E(IMPR)=347.953 E(VDW )=402.968 E(ELEC)=-16705.135 | | E(HARM)=0.000 E(CDIH)=13.346 E(NCS )=0.000 E(NOE )=29.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.718 E(kin)=36.101 temperature=2.495 | | Etotal =39.988 grad(E)=0.265 E(BOND)=31.816 E(ANGL)=29.563 | | E(DIHE)=10.443 E(IMPR)=9.989 E(VDW )=26.205 E(ELEC)=33.353 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=5.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4721.178 E(kin)=5455.423 temperature=377.049 | | Etotal =-10176.601 grad(E)=30.245 E(BOND)=1837.660 E(ANGL)=1555.008 | | E(DIHE)=2295.794 E(IMPR)=363.142 E(VDW )=402.512 E(ELEC)=-16675.360 | | E(HARM)=0.000 E(CDIH)=14.552 E(NCS )=0.000 E(NOE )=30.091 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.571 E(kin)=48.397 temperature=3.345 | | Etotal =97.102 grad(E)=0.296 E(BOND)=32.574 E(ANGL)=40.919 | | E(DIHE)=11.918 E(IMPR)=23.471 E(VDW )=33.740 E(ELEC)=47.556 | | E(HARM)=0.000 E(CDIH)=3.247 E(NCS )=0.000 E(NOE )=7.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593790 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4894.287 E(kin)=5437.664 temperature=375.822 | | Etotal =-10331.951 grad(E)=30.033 E(BOND)=1822.265 E(ANGL)=1469.408 | | E(DIHE)=2269.341 E(IMPR)=339.709 E(VDW )=414.041 E(ELEC)=-16689.556 | | E(HARM)=0.000 E(CDIH)=10.660 E(NCS )=0.000 E(NOE )=32.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4888.294 E(kin)=5431.616 temperature=375.404 | | Etotal =-10319.910 grad(E)=30.004 E(BOND)=1821.217 E(ANGL)=1529.757 | | E(DIHE)=2279.908 E(IMPR)=350.285 E(VDW )=386.853 E(ELEC)=-16727.978 | | E(HARM)=0.000 E(CDIH)=11.459 E(NCS )=0.000 E(NOE )=28.590 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.173 E(kin)=37.883 temperature=2.618 | | Etotal =39.697 grad(E)=0.173 E(BOND)=27.179 E(ANGL)=28.517 | | E(DIHE)=7.150 E(IMPR)=9.421 E(VDW )=14.204 E(ELEC)=31.849 | | E(HARM)=0.000 E(CDIH)=1.896 E(NCS )=0.000 E(NOE )=6.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4776.884 E(kin)=5447.487 temperature=376.501 | | Etotal =-10224.371 grad(E)=30.165 E(BOND)=1832.179 E(ANGL)=1546.591 | | E(DIHE)=2290.499 E(IMPR)=358.856 E(VDW )=397.292 E(ELEC)=-16692.899 | | E(HARM)=0.000 E(CDIH)=13.521 E(NCS )=0.000 E(NOE )=29.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.224 E(kin)=46.539 temperature=3.217 | | Etotal =106.653 grad(E)=0.285 E(BOND)=31.839 E(ANGL)=39.102 | | E(DIHE)=12.954 E(IMPR)=20.823 E(VDW )=29.676 E(ELEC)=49.610 | | E(HARM)=0.000 E(CDIH)=3.218 E(NCS )=0.000 E(NOE )=7.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596782 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4971.799 E(kin)=5436.881 temperature=375.767 | | Etotal =-10408.680 grad(E)=29.864 E(BOND)=1833.847 E(ANGL)=1549.315 | | E(DIHE)=2263.986 E(IMPR)=336.110 E(VDW )=512.451 E(ELEC)=-16948.116 | | E(HARM)=0.000 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=26.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4902.553 E(kin)=5434.756 temperature=375.621 | | Etotal =-10337.309 grad(E)=30.037 E(BOND)=1837.221 E(ANGL)=1548.451 | | E(DIHE)=2280.300 E(IMPR)=333.710 E(VDW )=459.521 E(ELEC)=-16838.957 | | E(HARM)=0.000 E(CDIH)=12.031 E(NCS )=0.000 E(NOE )=30.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.644 E(kin)=33.616 temperature=2.323 | | Etotal =54.689 grad(E)=0.126 E(BOND)=28.102 E(ANGL)=30.434 | | E(DIHE)=8.298 E(IMPR)=5.635 E(VDW )=38.038 E(ELEC)=81.834 | | E(HARM)=0.000 E(CDIH)=2.593 E(NCS )=0.000 E(NOE )=4.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4808.301 E(kin)=5444.304 temperature=376.281 | | Etotal =-10252.605 grad(E)=30.133 E(BOND)=1833.439 E(ANGL)=1547.056 | | E(DIHE)=2287.949 E(IMPR)=352.570 E(VDW )=412.850 E(ELEC)=-16729.414 | | E(HARM)=0.000 E(CDIH)=13.149 E(NCS )=0.000 E(NOE )=29.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.707 E(kin)=44.015 temperature=3.042 | | Etotal =108.030 grad(E)=0.260 E(BOND)=31.024 E(ANGL)=37.134 | | E(DIHE)=12.751 E(IMPR)=21.253 E(VDW )=41.813 E(ELEC)=86.718 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=6.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.00238 0.02699 -0.06844 ang. mom. [amu A/ps] : 16933.16173-189418.37512 -2135.16732 kin. ener. [Kcal/mol] : 1.57141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-5220.752 E(kin)=5036.248 temperature=348.078 | | Etotal =-10257.000 grad(E)=29.816 E(BOND)=1801.680 E(ANGL)=1598.718 | | E(DIHE)=2263.986 E(IMPR)=470.554 E(VDW )=512.451 E(ELEC)=-16948.116 | | E(HARM)=0.000 E(CDIH)=17.022 E(NCS )=0.000 E(NOE )=26.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596822 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596469 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5613.276 E(kin)=5108.635 temperature=353.081 | | Etotal =-10721.911 grad(E)=28.812 E(BOND)=1739.509 E(ANGL)=1418.516 | | E(DIHE)=2287.580 E(IMPR)=326.744 E(VDW )=459.726 E(ELEC)=-16997.134 | | E(HARM)=0.000 E(CDIH)=14.257 E(NCS )=0.000 E(NOE )=28.891 | | 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)=-5453.294 E(kin)=5113.398 temperature=353.410 | | Etotal =-10566.692 grad(E)=29.261 E(BOND)=1766.048 E(ANGL)=1500.496 | | E(DIHE)=2274.281 E(IMPR)=366.981 E(VDW )=458.322 E(ELEC)=-16976.772 | | E(HARM)=0.000 E(CDIH)=12.865 E(NCS )=0.000 E(NOE )=31.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.423 E(kin)=40.304 temperature=2.786 | | Etotal =120.706 grad(E)=0.251 E(BOND)=34.530 E(ANGL)=44.121 | | E(DIHE)=8.449 E(IMPR)=32.854 E(VDW )=24.710 E(ELEC)=28.033 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=2.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596117 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5774.733 E(kin)=5074.070 temperature=350.692 | | Etotal =-10848.803 grad(E)=29.039 E(BOND)=1744.862 E(ANGL)=1462.122 | | E(DIHE)=2279.417 E(IMPR)=339.199 E(VDW )=519.861 E(ELEC)=-17227.929 | | E(HARM)=0.000 E(CDIH)=10.834 E(NCS )=0.000 E(NOE )=22.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5692.370 E(kin)=5083.788 temperature=351.364 | | Etotal =-10776.158 grad(E)=28.917 E(BOND)=1737.127 E(ANGL)=1442.818 | | E(DIHE)=2286.268 E(IMPR)=335.598 E(VDW )=482.081 E(ELEC)=-17096.864 | | E(HARM)=0.000 E(CDIH)=12.834 E(NCS )=0.000 E(NOE )=23.980 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.504 E(kin)=39.161 temperature=2.707 | | Etotal =66.748 grad(E)=0.228 E(BOND)=33.653 E(ANGL)=24.784 | | E(DIHE)=4.671 E(IMPR)=10.478 E(VDW )=23.496 E(ELEC)=70.170 | | E(HARM)=0.000 E(CDIH)=3.120 E(NCS )=0.000 E(NOE )=2.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5572.832 E(kin)=5098.593 temperature=352.387 | | Etotal =-10671.425 grad(E)=29.089 E(BOND)=1751.587 E(ANGL)=1471.657 | | E(DIHE)=2280.274 E(IMPR)=351.290 E(VDW )=470.202 E(ELEC)=-17036.818 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=27.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=156.239 E(kin)=42.405 temperature=2.931 | | Etotal =143.114 grad(E)=0.295 E(BOND)=37.034 E(ANGL)=45.958 | | E(DIHE)=9.084 E(IMPR)=28.997 E(VDW )=26.878 E(ELEC)=80.376 | | E(HARM)=0.000 E(CDIH)=3.125 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596455 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5786.191 E(kin)=5044.753 temperature=348.666 | | Etotal =-10830.944 grad(E)=28.939 E(BOND)=1764.113 E(ANGL)=1414.476 | | E(DIHE)=2301.245 E(IMPR)=350.235 E(VDW )=501.215 E(ELEC)=-17207.366 | | E(HARM)=0.000 E(CDIH)=11.802 E(NCS )=0.000 E(NOE )=33.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5798.197 E(kin)=5064.903 temperature=350.058 | | Etotal =-10863.100 grad(E)=28.775 E(BOND)=1732.405 E(ANGL)=1436.673 | | E(DIHE)=2283.215 E(IMPR)=339.849 E(VDW )=517.031 E(ELEC)=-17213.434 | | E(HARM)=0.000 E(CDIH)=12.703 E(NCS )=0.000 E(NOE )=28.458 | | 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)=14.038 E(kin)=36.673 temperature=2.535 | | Etotal =36.087 grad(E)=0.198 E(BOND)=30.381 E(ANGL)=20.567 | | E(DIHE)=8.562 E(IMPR)=10.634 E(VDW )=21.491 E(ELEC)=18.679 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=4.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5647.954 E(kin)=5087.363 temperature=351.611 | | Etotal =-10735.317 grad(E)=28.984 E(BOND)=1745.193 E(ANGL)=1459.996 | | E(DIHE)=2281.255 E(IMPR)=347.476 E(VDW )=485.812 E(ELEC)=-17095.690 | | E(HARM)=0.000 E(CDIH)=12.800 E(NCS )=0.000 E(NOE )=27.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.211 E(kin)=43.581 temperature=3.012 | | Etotal =149.174 grad(E)=0.305 E(BOND)=36.108 E(ANGL)=42.674 | | E(DIHE)=9.021 E(IMPR)=25.046 E(VDW )=33.510 E(ELEC)=106.560 | | E(HARM)=0.000 E(CDIH)=3.086 E(NCS )=0.000 E(NOE )=4.415 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598402 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5840.727 E(kin)=5078.294 temperature=350.984 | | Etotal =-10919.022 grad(E)=28.312 E(BOND)=1722.454 E(ANGL)=1429.717 | | E(DIHE)=2264.480 E(IMPR)=334.300 E(VDW )=603.743 E(ELEC)=-17328.675 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=39.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5787.265 E(kin)=5070.187 temperature=350.424 | | Etotal =-10857.451 grad(E)=28.746 E(BOND)=1727.173 E(ANGL)=1431.709 | | E(DIHE)=2278.211 E(IMPR)=350.492 E(VDW )=561.515 E(ELEC)=-17255.034 | | E(HARM)=0.000 E(CDIH)=13.086 E(NCS )=0.000 E(NOE )=35.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.959 E(kin)=26.865 temperature=1.857 | | Etotal =36.734 grad(E)=0.181 E(BOND)=27.328 E(ANGL)=22.186 | | E(DIHE)=12.367 E(IMPR)=9.146 E(VDW )=26.019 E(ELEC)=30.544 | | E(HARM)=0.000 E(CDIH)=3.264 E(NCS )=0.000 E(NOE )=2.994 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5682.781 E(kin)=5083.069 temperature=351.314 | | Etotal =-10765.850 grad(E)=28.925 E(BOND)=1740.688 E(ANGL)=1452.924 | | E(DIHE)=2280.494 E(IMPR)=348.230 E(VDW )=504.737 E(ELEC)=-17135.526 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=29.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.423 E(kin)=40.746 temperature=2.816 | | Etotal =140.797 grad(E)=0.298 E(BOND)=35.006 E(ANGL)=40.483 | | E(DIHE)=10.050 E(IMPR)=22.206 E(VDW )=45.673 E(ELEC)=116.233 | | E(HARM)=0.000 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=5.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.00269 -0.02590 -0.01837 ang. mom. [amu A/ps] : 188308.33361 -22773.77557 137770.93184 kin. ener. [Kcal/mol] : 0.29456 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-6010.562 E(kin)=4758.076 temperature=328.852 | | Etotal =-10768.638 grad(E)=28.400 E(BOND)=1694.259 E(ANGL)=1474.575 | | E(DIHE)=2264.480 E(IMPR)=468.020 E(VDW )=603.743 E(ELEC)=-17328.675 | | E(HARM)=0.000 E(CDIH)=15.750 E(NCS )=0.000 E(NOE )=39.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 598973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599317 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6460.226 E(kin)=4730.273 temperature=326.931 | | Etotal =-11190.499 grad(E)=27.910 E(BOND)=1675.884 E(ANGL)=1345.418 | | E(DIHE)=2289.717 E(IMPR)=316.441 E(VDW )=552.654 E(ELEC)=-17421.300 | | E(HARM)=0.000 E(CDIH)=11.771 E(NCS )=0.000 E(NOE )=38.915 | | 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)=-6295.708 E(kin)=4757.425 temperature=328.807 | | Etotal =-11053.133 grad(E)=28.169 E(BOND)=1676.943 E(ANGL)=1390.695 | | E(DIHE)=2281.233 E(IMPR)=346.040 E(VDW )=514.595 E(ELEC)=-17311.847 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=33.652 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=133.675 E(kin)=38.694 temperature=2.674 | | Etotal =109.991 grad(E)=0.244 E(BOND)=30.058 E(ANGL)=34.321 | | E(DIHE)=8.110 E(IMPR)=34.720 E(VDW )=36.779 E(ELEC)=36.857 | | E(HARM)=0.000 E(CDIH)=6.419 E(NCS )=0.000 E(NOE )=5.423 | | 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 599460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600945 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6656.696 E(kin)=4720.770 temperature=326.274 | | Etotal =-11377.466 grad(E)=27.517 E(BOND)=1672.401 E(ANGL)=1308.750 | | E(DIHE)=2283.978 E(IMPR)=319.655 E(VDW )=636.634 E(ELEC)=-17634.009 | | E(HARM)=0.000 E(CDIH)=9.369 E(NCS )=0.000 E(NOE )=25.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6532.433 E(kin)=4725.679 temperature=326.613 | | Etotal =-11258.111 grad(E)=27.857 E(BOND)=1661.795 E(ANGL)=1353.785 | | E(DIHE)=2293.231 E(IMPR)=320.240 E(VDW )=611.990 E(ELEC)=-17544.394 | | E(HARM)=0.000 E(CDIH)=14.970 E(NCS )=0.000 E(NOE )=30.270 | | 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 50 steps ----------------------- | E(kin)+E(total)=55.011 E(kin)=34.392 temperature=2.377 | | Etotal =71.932 grad(E)=0.218 E(BOND)=24.644 E(ANGL)=25.380 | | E(DIHE)=6.577 E(IMPR)=11.777 E(VDW )=34.110 E(ELEC)=68.142 | | E(HARM)=0.000 E(CDIH)=3.642 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6414.070 E(kin)=4741.552 temperature=327.710 | | Etotal =-11155.622 grad(E)=28.013 E(BOND)=1669.369 E(ANGL)=1372.240 | | E(DIHE)=2287.232 E(IMPR)=333.140 E(VDW )=563.293 E(ELEC)=-17428.120 | | E(HARM)=0.000 E(CDIH)=15.263 E(NCS )=0.000 E(NOE )=31.961 | | 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 100 steps ----------------------- | E(kin)+E(total)=156.388 E(kin)=39.900 temperature=2.758 | | Etotal =138.348 grad(E)=0.279 E(BOND)=28.509 E(ANGL)=35.378 | | E(DIHE)=9.514 E(IMPR)=28.957 E(VDW )=60.246 E(ELEC)=128.532 | | E(HARM)=0.000 E(CDIH)=5.227 E(NCS )=0.000 E(NOE )=6.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6649.733 E(kin)=4694.448 temperature=324.455 | | Etotal =-11344.180 grad(E)=27.603 E(BOND)=1657.374 E(ANGL)=1345.796 | | E(DIHE)=2289.781 E(IMPR)=325.439 E(VDW )=617.896 E(ELEC)=-17621.772 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=29.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6671.025 E(kin)=4700.960 temperature=324.905 | | Etotal =-11371.985 grad(E)=27.629 E(BOND)=1643.280 E(ANGL)=1341.460 | | E(DIHE)=2290.516 E(IMPR)=323.115 E(VDW )=601.939 E(ELEC)=-17611.247 | | E(HARM)=0.000 E(CDIH)=12.506 E(NCS )=0.000 E(NOE )=26.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.840 E(kin)=29.253 temperature=2.022 | | Etotal =31.911 grad(E)=0.147 E(BOND)=26.962 E(ANGL)=26.012 | | E(DIHE)=4.295 E(IMPR)=9.448 E(VDW )=15.697 E(ELEC)=15.365 | | E(HARM)=0.000 E(CDIH)=3.016 E(NCS )=0.000 E(NOE )=2.819 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6499.722 E(kin)=4728.021 temperature=326.775 | | Etotal =-11227.743 grad(E)=27.885 E(BOND)=1660.673 E(ANGL)=1361.980 | | E(DIHE)=2288.327 E(IMPR)=329.798 E(VDW )=576.175 E(ELEC)=-17489.163 | | E(HARM)=0.000 E(CDIH)=14.344 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 150 steps ----------------------- | E(kin)+E(total)=176.272 E(kin)=41.385 temperature=2.860 | | Etotal =153.305 grad(E)=0.303 E(BOND)=30.584 E(ANGL)=35.644 | | E(DIHE)=8.300 E(IMPR)=24.720 E(VDW )=53.233 E(ELEC)=136.179 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=6.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604240 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605418 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6692.906 E(kin)=4711.543 temperature=325.636 | | Etotal =-11404.449 grad(E)=27.744 E(BOND)=1663.158 E(ANGL)=1398.077 | | E(DIHE)=2262.595 E(IMPR)=302.340 E(VDW )=694.580 E(ELEC)=-17772.489 | | E(HARM)=0.000 E(CDIH)=12.675 E(NCS )=0.000 E(NOE )=34.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6673.846 E(kin)=4709.220 temperature=325.476 | | Etotal =-11383.066 grad(E)=27.608 E(BOND)=1646.242 E(ANGL)=1354.045 | | E(DIHE)=2268.943 E(IMPR)=316.003 E(VDW )=628.023 E(ELEC)=-17636.300 | | E(HARM)=0.000 E(CDIH)=12.527 E(NCS )=0.000 E(NOE )=27.451 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.033 E(kin)=34.524 temperature=2.386 | | Etotal =38.582 grad(E)=0.282 E(BOND)=30.371 E(ANGL)=22.510 | | E(DIHE)=7.743 E(IMPR)=11.842 E(VDW )=31.399 E(ELEC)=59.029 | | E(HARM)=0.000 E(CDIH)=2.923 E(NCS )=0.000 E(NOE )=3.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6543.253 E(kin)=4723.321 temperature=326.450 | | Etotal =-11266.574 grad(E)=27.816 E(BOND)=1657.065 E(ANGL)=1359.996 | | E(DIHE)=2283.481 E(IMPR)=326.350 E(VDW )=589.137 E(ELEC)=-17525.947 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=29.455 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=170.585 E(kin)=40.605 temperature=2.806 | | Etotal =150.075 grad(E)=0.321 E(BOND)=31.164 E(ANGL)=33.036 | | E(DIHE)=11.709 E(IMPR)=23.001 E(VDW )=53.627 E(ELEC)=137.255 | | E(HARM)=0.000 E(CDIH)=4.467 E(NCS )=0.000 E(NOE )=5.900 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.01857 -0.00665 -0.03942 ang. mom. [amu A/ps] : 79823.12601 145122.71170 14926.01423 kin. ener. [Kcal/mol] : 0.56365 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-6941.721 E(kin)=4325.484 temperature=298.954 | | Etotal =-11267.205 grad(E)=27.934 E(BOND)=1635.140 E(ANGL)=1444.973 | | E(DIHE)=2262.595 E(IMPR)=420.706 E(VDW )=694.580 E(ELEC)=-17772.489 | | E(HARM)=0.000 E(CDIH)=12.675 E(NCS )=0.000 E(NOE )=34.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606022 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7483.723 E(kin)=4367.910 temperature=301.886 | | Etotal =-11851.632 grad(E)=26.790 E(BOND)=1530.264 E(ANGL)=1259.371 | | E(DIHE)=2289.955 E(IMPR)=313.678 E(VDW )=561.121 E(ELEC)=-17841.817 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=26.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7261.329 E(kin)=4407.892 temperature=304.649 | | Etotal =-11669.220 grad(E)=26.926 E(BOND)=1582.104 E(ANGL)=1301.170 | | E(DIHE)=2277.040 E(IMPR)=328.622 E(VDW )=571.175 E(ELEC)=-17767.710 | | E(HARM)=0.000 E(CDIH)=12.816 E(NCS )=0.000 E(NOE )=25.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=170.843 E(kin)=37.098 temperature=2.564 | | Etotal =152.990 grad(E)=0.345 E(BOND)=35.119 E(ANGL)=48.663 | | E(DIHE)=8.496 E(IMPR)=21.334 E(VDW )=53.557 E(ELEC)=44.919 | | E(HARM)=0.000 E(CDIH)=3.286 E(NCS )=0.000 E(NOE )=2.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7495.065 E(kin)=4373.161 temperature=302.249 | | Etotal =-11868.226 grad(E)=26.696 E(BOND)=1559.923 E(ANGL)=1269.709 | | E(DIHE)=2303.666 E(IMPR)=309.986 E(VDW )=730.071 E(ELEC)=-18084.461 | | E(HARM)=0.000 E(CDIH)=14.999 E(NCS )=0.000 E(NOE )=27.881 | | 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)=-7484.591 E(kin)=4341.995 temperature=300.095 | | Etotal =-11826.585 grad(E)=26.633 E(BOND)=1555.039 E(ANGL)=1256.483 | | E(DIHE)=2296.124 E(IMPR)=305.942 E(VDW )=642.975 E(ELEC)=-17924.616 | | E(HARM)=0.000 E(CDIH)=14.162 E(NCS )=0.000 E(NOE )=27.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.594 E(kin)=27.315 temperature=1.888 | | Etotal =28.287 grad(E)=0.152 E(BOND)=30.503 E(ANGL)=24.413 | | E(DIHE)=6.814 E(IMPR)=12.677 E(VDW )=70.261 E(ELEC)=90.285 | | E(HARM)=0.000 E(CDIH)=2.848 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7372.960 E(kin)=4374.943 temperature=302.372 | | Etotal =-11747.903 grad(E)=26.779 E(BOND)=1568.572 E(ANGL)=1278.827 | | E(DIHE)=2286.582 E(IMPR)=317.282 E(VDW )=607.075 E(ELEC)=-17846.163 | | E(HARM)=0.000 E(CDIH)=13.489 E(NCS )=0.000 E(NOE )=26.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=164.725 E(kin)=46.334 temperature=3.202 | | Etotal =135.255 grad(E)=0.304 E(BOND)=35.567 E(ANGL)=44.512 | | E(DIHE)=12.262 E(IMPR)=20.893 E(VDW )=72.051 E(ELEC)=106.016 | | E(HARM)=0.000 E(CDIH)=3.148 E(NCS )=0.000 E(NOE )=3.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608045 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608400 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7634.432 E(kin)=4309.484 temperature=297.848 | | Etotal =-11943.915 grad(E)=26.314 E(BOND)=1542.538 E(ANGL)=1211.922 | | E(DIHE)=2283.286 E(IMPR)=267.437 E(VDW )=708.745 E(ELEC)=-18003.389 | | E(HARM)=0.000 E(CDIH)=17.866 E(NCS )=0.000 E(NOE )=27.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7581.843 E(kin)=4356.020 temperature=301.064 | | Etotal =-11937.863 grad(E)=26.499 E(BOND)=1558.856 E(ANGL)=1248.643 | | E(DIHE)=2286.435 E(IMPR)=292.212 E(VDW )=735.555 E(ELEC)=-18102.312 | | E(HARM)=0.000 E(CDIH)=14.721 E(NCS )=0.000 E(NOE )=28.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.192 E(kin)=23.083 temperature=1.595 | | Etotal =38.664 grad(E)=0.261 E(BOND)=29.962 E(ANGL)=32.645 | | E(DIHE)=7.955 E(IMPR)=13.411 E(VDW )=24.795 E(ELEC)=40.491 | | E(HARM)=0.000 E(CDIH)=2.525 E(NCS )=0.000 E(NOE )=3.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7442.588 E(kin)=4368.635 temperature=301.936 | | Etotal =-11811.223 grad(E)=26.686 E(BOND)=1565.333 E(ANGL)=1268.765 | | E(DIHE)=2286.533 E(IMPR)=308.925 E(VDW )=649.902 E(ELEC)=-17931.546 | | E(HARM)=0.000 E(CDIH)=13.900 E(NCS )=0.000 E(NOE )=26.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=168.143 E(kin)=41.090 temperature=2.840 | | Etotal =143.921 grad(E)=0.319 E(BOND)=34.111 E(ANGL)=43.342 | | E(DIHE)=11.015 E(IMPR)=22.150 E(VDW )=85.639 E(ELEC)=150.399 | | E(HARM)=0.000 E(CDIH)=3.011 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608794 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7562.970 E(kin)=4301.568 temperature=297.301 | | Etotal =-11864.538 grad(E)=26.335 E(BOND)=1490.532 E(ANGL)=1303.490 | | E(DIHE)=2266.627 E(IMPR)=301.252 E(VDW )=757.560 E(ELEC)=-18021.068 | | E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=25.784 | | 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)=-7581.497 E(kin)=4330.772 temperature=299.319 | | Etotal =-11912.269 grad(E)=26.511 E(BOND)=1555.396 E(ANGL)=1251.642 | | E(DIHE)=2267.096 E(IMPR)=297.500 E(VDW )=713.562 E(ELEC)=-18038.653 | | E(HARM)=0.000 E(CDIH)=12.765 E(NCS )=0.000 E(NOE )=28.423 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.783 E(kin)=35.928 temperature=2.483 | | Etotal =33.642 grad(E)=0.275 E(BOND)=29.831 E(ANGL)=22.532 | | E(DIHE)=7.735 E(IMPR)=15.870 E(VDW )=17.744 E(ELEC)=26.902 | | E(HARM)=0.000 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7477.315 E(kin)=4359.169 temperature=301.282 | | Etotal =-11836.484 grad(E)=26.642 E(BOND)=1562.849 E(ANGL)=1264.484 | | E(DIHE)=2281.674 E(IMPR)=306.069 E(VDW )=665.817 E(ELEC)=-17958.322 | | E(HARM)=0.000 E(CDIH)=13.616 E(NCS )=0.000 E(NOE )=27.329 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=157.723 E(kin)=43.102 temperature=2.979 | | Etotal =133.162 grad(E)=0.318 E(BOND)=33.371 E(ANGL)=39.885 | | E(DIHE)=13.296 E(IMPR)=21.340 E(VDW )=79.619 E(ELEC)=138.913 | | E(HARM)=0.000 E(CDIH)=3.056 E(NCS )=0.000 E(NOE )=3.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.01952 0.07030 0.01392 ang. mom. [amu A/ps] :-141309.74217 107958.01354 -48351.30707 kin. ener. [Kcal/mol] : 1.60009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-7789.122 E(kin)=3952.760 temperature=273.193 | | Etotal =-11741.883 grad(E)=26.688 E(BOND)=1467.311 E(ANGL)=1349.106 | | E(DIHE)=2266.627 E(IMPR)=401.512 E(VDW )=757.560 E(ELEC)=-18021.068 | | E(HARM)=0.000 E(CDIH)=11.284 E(NCS )=0.000 E(NOE )=25.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609858 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8252.627 E(kin)=4049.634 temperature=279.889 | | Etotal =-12302.262 grad(E)=25.444 E(BOND)=1430.155 E(ANGL)=1177.443 | | E(DIHE)=2265.956 E(IMPR)=270.100 E(VDW )=657.045 E(ELEC)=-18133.831 | | E(HARM)=0.000 E(CDIH)=10.174 E(NCS )=0.000 E(NOE )=20.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8048.113 E(kin)=4037.295 temperature=279.036 | | Etotal =-12085.409 grad(E)=26.051 E(BOND)=1511.828 E(ANGL)=1194.788 | | E(DIHE)=2272.595 E(IMPR)=295.688 E(VDW )=654.666 E(ELEC)=-18056.289 | | E(HARM)=0.000 E(CDIH)=12.517 E(NCS )=0.000 E(NOE )=28.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.181 E(kin)=32.536 temperature=2.249 | | Etotal =118.506 grad(E)=0.249 E(BOND)=36.939 E(ANGL)=35.353 | | E(DIHE)=4.209 E(IMPR)=22.659 E(VDW )=33.756 E(ELEC)=41.466 | | E(HARM)=0.000 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=5.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610688 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8317.161 E(kin)=4017.681 temperature=277.680 | | Etotal =-12334.842 grad(E)=25.707 E(BOND)=1460.202 E(ANGL)=1148.196 | | E(DIHE)=2287.525 E(IMPR)=255.156 E(VDW )=715.425 E(ELEC)=-18241.414 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=30.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8270.181 E(kin)=3987.312 temperature=275.581 | | Etotal =-12257.492 grad(E)=25.712 E(BOND)=1498.151 E(ANGL)=1154.506 | | E(DIHE)=2279.858 E(IMPR)=269.938 E(VDW )=696.749 E(ELEC)=-18194.211 | | E(HARM)=0.000 E(CDIH)=10.143 E(NCS )=0.000 E(NOE )=27.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.512 E(kin)=26.285 temperature=1.817 | | Etotal =33.811 grad(E)=0.148 E(BOND)=36.534 E(ANGL)=21.884 | | E(DIHE)=5.050 E(IMPR)=10.639 E(VDW )=24.512 E(ELEC)=35.936 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8159.147 E(kin)=4012.303 temperature=277.308 | | Etotal =-12171.450 grad(E)=25.881 E(BOND)=1504.990 E(ANGL)=1174.647 | | E(DIHE)=2276.227 E(IMPR)=282.813 E(VDW )=675.708 E(ELEC)=-18125.250 | | E(HARM)=0.000 E(CDIH)=11.330 E(NCS )=0.000 E(NOE )=28.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.500 E(kin)=38.721 temperature=2.676 | | Etotal =122.461 grad(E)=0.266 E(BOND)=37.368 E(ANGL)=35.638 | | E(DIHE)=5.899 E(IMPR)=21.888 E(VDW )=36.235 E(ELEC)=79.127 | | E(HARM)=0.000 E(CDIH)=2.742 E(NCS )=0.000 E(NOE )=4.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 611642 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612487 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8372.204 E(kin)=3988.108 temperature=275.636 | | Etotal =-12360.312 grad(E)=25.480 E(BOND)=1508.785 E(ANGL)=1137.129 | | E(DIHE)=2277.897 E(IMPR)=248.261 E(VDW )=695.446 E(ELEC)=-18258.939 | | E(HARM)=0.000 E(CDIH)=5.771 E(NCS )=0.000 E(NOE )=25.337 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8344.411 E(kin)=3983.839 temperature=275.341 | | Etotal =-12328.250 grad(E)=25.627 E(BOND)=1489.863 E(ANGL)=1129.103 | | E(DIHE)=2285.389 E(IMPR)=263.878 E(VDW )=713.223 E(ELEC)=-18248.545 | | E(HARM)=0.000 E(CDIH)=12.364 E(NCS )=0.000 E(NOE )=26.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.546 E(kin)=19.462 temperature=1.345 | | Etotal =26.969 grad(E)=0.177 E(BOND)=32.021 E(ANGL)=21.067 | | E(DIHE)=7.607 E(IMPR)=8.638 E(VDW )=9.933 E(ELEC)=23.567 | | E(HARM)=0.000 E(CDIH)=3.317 E(NCS )=0.000 E(NOE )=3.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8220.902 E(kin)=4002.815 temperature=276.653 | | Etotal =-12223.717 grad(E)=25.797 E(BOND)=1499.947 E(ANGL)=1159.466 | | E(DIHE)=2279.281 E(IMPR)=276.501 E(VDW )=688.213 E(ELEC)=-18166.348 | | E(HARM)=0.000 E(CDIH)=11.674 E(NCS )=0.000 E(NOE )=27.549 | | 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 150 steps ----------------------- | E(kin)+E(total)=147.140 E(kin)=36.137 temperature=2.498 | | Etotal =125.315 grad(E)=0.268 E(BOND)=36.381 E(ANGL)=38.152 | | E(DIHE)=7.820 E(IMPR)=20.590 E(VDW )=34.942 E(ELEC)=87.962 | | E(HARM)=0.000 E(CDIH)=2.986 E(NCS )=0.000 E(NOE )=4.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8461.156 E(kin)=3966.203 temperature=274.122 | | Etotal =-12427.359 grad(E)=25.319 E(BOND)=1520.505 E(ANGL)=1143.052 | | E(DIHE)=2266.992 E(IMPR)=257.175 E(VDW )=737.830 E(ELEC)=-18386.179 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=27.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8455.035 E(kin)=3989.365 temperature=275.723 | | Etotal =-12444.400 grad(E)=25.460 E(BOND)=1481.437 E(ANGL)=1146.105 | | E(DIHE)=2271.389 E(IMPR)=260.586 E(VDW )=708.478 E(ELEC)=-18346.536 | | E(HARM)=0.000 E(CDIH)=10.599 E(NCS )=0.000 E(NOE )=23.542 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.835 E(kin)=34.207 temperature=2.364 | | Etotal =40.709 grad(E)=0.204 E(BOND)=37.681 E(ANGL)=21.755 | | E(DIHE)=4.920 E(IMPR)=9.215 E(VDW )=40.566 E(ELEC)=57.919 | | E(HARM)=0.000 E(CDIH)=3.006 E(NCS )=0.000 E(NOE )=2.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8279.435 E(kin)=3999.453 temperature=276.420 | | Etotal =-12278.888 grad(E)=25.712 E(BOND)=1495.320 E(ANGL)=1156.125 | | E(DIHE)=2277.308 E(IMPR)=272.522 E(VDW )=693.279 E(ELEC)=-18211.395 | | E(HARM)=0.000 E(CDIH)=11.406 E(NCS )=0.000 E(NOE )=26.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.051 E(kin)=36.137 temperature=2.498 | | Etotal =146.026 grad(E)=0.293 E(BOND)=37.575 E(ANGL)=35.263 | | E(DIHE)=7.974 E(IMPR)=19.664 E(VDW )=37.471 E(ELEC)=112.824 | | E(HARM)=0.000 E(CDIH)=3.027 E(NCS )=0.000 E(NOE )=4.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.00530 -0.00113 -0.00339 ang. mom. [amu A/ps] :-146606.69111 6236.68784 89925.60320 kin. ener. [Kcal/mol] : 0.01187 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-8756.439 E(kin)=3574.177 temperature=247.028 | | Etotal =-12330.616 grad(E)=25.839 E(BOND)=1496.008 E(ANGL)=1181.302 | | E(DIHE)=2266.992 E(IMPR)=340.164 E(VDW )=737.830 E(ELEC)=-18386.179 | | E(HARM)=0.000 E(CDIH)=6.079 E(NCS )=0.000 E(NOE )=27.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615196 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9159.552 E(kin)=3658.381 temperature=252.847 | | Etotal =-12817.933 grad(E)=24.415 E(BOND)=1456.284 E(ANGL)=1033.472 | | E(DIHE)=2293.645 E(IMPR)=225.930 E(VDW )=719.156 E(ELEC)=-18574.744 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=23.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8982.524 E(kin)=3667.664 temperature=253.489 | | Etotal =-12650.188 grad(E)=25.161 E(BOND)=1444.660 E(ANGL)=1085.156 | | E(DIHE)=2270.947 E(IMPR)=258.221 E(VDW )=745.214 E(ELEC)=-18486.746 | | E(HARM)=0.000 E(CDIH)=9.883 E(NCS )=0.000 E(NOE )=22.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.574 E(kin)=39.188 temperature=2.708 | | Etotal =124.676 grad(E)=0.492 E(BOND)=29.432 E(ANGL)=37.187 | | E(DIHE)=10.024 E(IMPR)=21.059 E(VDW )=24.459 E(ELEC)=92.311 | | E(HARM)=0.000 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=1.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614884 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9229.137 E(kin)=3643.183 temperature=251.797 | | Etotal =-12872.319 grad(E)=24.511 E(BOND)=1445.633 E(ANGL)=1010.984 | | E(DIHE)=2281.964 E(IMPR)=247.704 E(VDW )=753.935 E(ELEC)=-18653.448 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=32.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9185.489 E(kin)=3625.484 temperature=250.574 | | Etotal =-12810.973 grad(E)=24.847 E(BOND)=1417.089 E(ANGL)=1043.811 | | E(DIHE)=2280.499 E(IMPR)=247.570 E(VDW )=744.476 E(ELEC)=-18582.487 | | E(HARM)=0.000 E(CDIH)=10.952 E(NCS )=0.000 E(NOE )=27.117 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.392 E(kin)=31.217 temperature=2.158 | | Etotal =40.542 grad(E)=0.399 E(BOND)=28.411 E(ANGL)=32.616 | | E(DIHE)=5.625 E(IMPR)=10.405 E(VDW )=28.551 E(ELEC)=43.825 | | E(HARM)=0.000 E(CDIH)=2.418 E(NCS )=0.000 E(NOE )=2.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9084.007 E(kin)=3646.574 temperature=252.031 | | Etotal =-12730.580 grad(E)=25.004 E(BOND)=1430.875 E(ANGL)=1064.484 | | E(DIHE)=2275.723 E(IMPR)=252.895 E(VDW )=744.845 E(ELEC)=-18534.616 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=24.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.504 E(kin)=41.229 temperature=2.850 | | Etotal =122.706 grad(E)=0.475 E(BOND)=32.043 E(ANGL)=40.629 | | E(DIHE)=9.427 E(IMPR)=17.442 E(VDW )=26.587 E(ELEC)=86.675 | | E(HARM)=0.000 E(CDIH)=2.768 E(NCS )=0.000 E(NOE )=3.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 614957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615165 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9292.172 E(kin)=3627.273 temperature=250.697 | | Etotal =-12919.445 grad(E)=24.434 E(BOND)=1434.338 E(ANGL)=1038.133 | | E(DIHE)=2272.207 E(IMPR)=255.828 E(VDW )=726.825 E(ELEC)=-18680.472 | | E(HARM)=0.000 E(CDIH)=12.736 E(NCS )=0.000 E(NOE )=20.961 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9264.061 E(kin)=3624.625 temperature=250.514 | | Etotal =-12888.686 grad(E)=24.684 E(BOND)=1402.989 E(ANGL)=1040.785 | | E(DIHE)=2282.414 E(IMPR)=250.052 E(VDW )=756.189 E(ELEC)=-18658.593 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=26.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.604 E(kin)=29.317 temperature=2.026 | | Etotal =34.213 grad(E)=0.355 E(BOND)=25.936 E(ANGL)=25.122 | | E(DIHE)=8.477 E(IMPR)=11.160 E(VDW )=18.581 E(ELEC)=32.439 | | E(HARM)=0.000 E(CDIH)=2.846 E(NCS )=0.000 E(NOE )=3.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9144.025 E(kin)=3639.258 temperature=251.526 | | Etotal =-12783.282 grad(E)=24.897 E(BOND)=1421.579 E(ANGL)=1056.584 | | E(DIHE)=2277.953 E(IMPR)=251.948 E(VDW )=748.626 E(ELEC)=-18575.942 | | E(HARM)=0.000 E(CDIH)=10.619 E(NCS )=0.000 E(NOE )=25.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=141.850 E(kin)=39.074 temperature=2.701 | | Etotal =126.424 grad(E)=0.464 E(BOND)=32.887 E(ANGL)=37.890 | | E(DIHE)=9.651 E(IMPR)=15.689 E(VDW )=24.797 E(ELEC)=93.674 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=3.410 | | 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 615469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615975 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9340.126 E(kin)=3614.357 temperature=249.805 | | Etotal =-12954.483 grad(E)=24.808 E(BOND)=1403.333 E(ANGL)=1054.684 | | E(DIHE)=2263.703 E(IMPR)=236.841 E(VDW )=762.008 E(ELEC)=-18716.485 | | E(HARM)=0.000 E(CDIH)=15.379 E(NCS )=0.000 E(NOE )=26.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9337.912 E(kin)=3624.125 temperature=250.480 | | Etotal =-12962.037 grad(E)=24.573 E(BOND)=1398.541 E(ANGL)=1024.350 | | E(DIHE)=2264.481 E(IMPR)=249.784 E(VDW )=745.936 E(ELEC)=-18685.103 | | E(HARM)=0.000 E(CDIH)=9.887 E(NCS )=0.000 E(NOE )=30.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.905 E(kin)=30.883 temperature=2.134 | | Etotal =41.066 grad(E)=0.292 E(BOND)=25.934 E(ANGL)=24.085 | | E(DIHE)=6.180 E(IMPR)=7.831 E(VDW )=11.728 E(ELEC)=30.177 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=4.123 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9192.496 E(kin)=3635.474 temperature=251.264 | | Etotal =-12827.971 grad(E)=24.816 E(BOND)=1415.820 E(ANGL)=1048.525 | | E(DIHE)=2274.585 E(IMPR)=251.407 E(VDW )=747.954 E(ELEC)=-18603.232 | | E(HARM)=0.000 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=26.534 | | 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)=149.756 E(kin)=37.769 temperature=2.610 | | Etotal =135.647 grad(E)=0.450 E(BOND)=32.845 E(ANGL)=37.637 | | E(DIHE)=10.651 E(IMPR)=14.171 E(VDW )=22.292 E(ELEC)=95.095 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=4.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.01489 -0.00543 -0.01118 ang. mom. [amu A/ps] : 87313.60821 -16943.80478 898.06098 kin. ener. [Kcal/mol] : 0.10913 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-9556.250 E(kin)=3310.103 temperature=228.776 | | Etotal =-12866.354 grad(E)=25.528 E(BOND)=1379.934 E(ANGL)=1092.107 | | E(DIHE)=2263.703 E(IMPR)=310.946 E(VDW )=762.008 E(ELEC)=-18716.485 | | E(HARM)=0.000 E(CDIH)=15.379 E(NCS )=0.000 E(NOE )=26.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9986.797 E(kin)=3286.574 temperature=227.150 | | Etotal =-13273.370 grad(E)=24.268 E(BOND)=1332.083 E(ANGL)=986.750 | | E(DIHE)=2267.766 E(IMPR)=236.677 E(VDW )=742.215 E(ELEC)=-18871.672 | | E(HARM)=0.000 E(CDIH)=7.503 E(NCS )=0.000 E(NOE )=25.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9848.128 E(kin)=3307.394 temperature=228.589 | | Etotal =-13155.522 grad(E)=24.554 E(BOND)=1336.353 E(ANGL)=990.252 | | E(DIHE)=2271.070 E(IMPR)=246.138 E(VDW )=755.806 E(ELEC)=-18798.705 | | E(HARM)=0.000 E(CDIH)=10.774 E(NCS )=0.000 E(NOE )=32.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.045 E(kin)=40.135 temperature=2.774 | | Etotal =88.925 grad(E)=0.251 E(BOND)=25.226 E(ANGL)=35.169 | | E(DIHE)=4.197 E(IMPR)=14.417 E(VDW )=15.855 E(ELEC)=37.644 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=3.391 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10135.845 E(kin)=3250.394 temperature=224.649 | | Etotal =-13386.238 grad(E)=23.789 E(BOND)=1372.959 E(ANGL)=944.871 | | E(DIHE)=2269.163 E(IMPR)=221.560 E(VDW )=872.275 E(ELEC)=-19099.612 | | E(HARM)=0.000 E(CDIH)=7.812 E(NCS )=0.000 E(NOE )=24.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10074.176 E(kin)=3272.274 temperature=226.162 | | Etotal =-13346.450 grad(E)=24.076 E(BOND)=1326.527 E(ANGL)=965.295 | | E(DIHE)=2274.856 E(IMPR)=224.624 E(VDW )=813.219 E(ELEC)=-18987.282 | | E(HARM)=0.000 E(CDIH)=9.081 E(NCS )=0.000 E(NOE )=27.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.968 E(kin)=20.051 temperature=1.386 | | Etotal =37.522 grad(E)=0.186 E(BOND)=24.171 E(ANGL)=18.855 | | E(DIHE)=5.846 E(IMPR)=9.961 E(VDW )=44.669 E(ELEC)=62.152 | | E(HARM)=0.000 E(CDIH)=3.002 E(NCS )=0.000 E(NOE )=3.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9961.152 E(kin)=3289.834 temperature=227.375 | | Etotal =-13250.986 grad(E)=24.315 E(BOND)=1331.440 E(ANGL)=977.773 | | E(DIHE)=2272.963 E(IMPR)=235.381 E(VDW )=784.512 E(ELEC)=-18892.993 | | E(HARM)=0.000 E(CDIH)=9.927 E(NCS )=0.000 E(NOE )=30.010 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.010 E(kin)=36.260 temperature=2.506 | | Etotal =117.350 grad(E)=0.325 E(BOND)=25.188 E(ANGL)=30.853 | | E(DIHE)=5.430 E(IMPR)=16.409 E(VDW )=44.130 E(ELEC)=107.379 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=4.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617334 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618354 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10144.968 E(kin)=3242.970 temperature=224.136 | | Etotal =-13387.938 grad(E)=24.051 E(BOND)=1372.238 E(ANGL)=962.241 | | E(DIHE)=2273.944 E(IMPR)=227.926 E(VDW )=888.466 E(ELEC)=-19145.227 | | E(HARM)=0.000 E(CDIH)=6.099 E(NCS )=0.000 E(NOE )=26.375 | | 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)=-10144.528 E(kin)=3256.695 temperature=225.085 | | Etotal =-13401.223 grad(E)=23.924 E(BOND)=1319.765 E(ANGL)=964.951 | | E(DIHE)=2276.612 E(IMPR)=221.274 E(VDW )=883.287 E(ELEC)=-19104.331 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=26.759 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.243 E(kin)=21.451 temperature=1.483 | | Etotal =22.555 grad(E)=0.131 E(BOND)=25.827 E(ANGL)=19.427 | | E(DIHE)=3.960 E(IMPR)=8.966 E(VDW )=12.864 E(ELEC)=31.310 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=4.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10022.277 E(kin)=3278.788 temperature=226.612 | | Etotal =-13301.065 grad(E)=24.185 E(BOND)=1327.548 E(ANGL)=973.499 | | E(DIHE)=2274.180 E(IMPR)=230.679 E(VDW )=817.437 E(ELEC)=-18963.439 | | E(HARM)=0.000 E(CDIH)=10.105 E(NCS )=0.000 E(NOE )=28.926 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.112 E(kin)=35.692 temperature=2.467 | | Etotal =119.859 grad(E)=0.332 E(BOND)=25.992 E(ANGL)=28.230 | | E(DIHE)=5.276 E(IMPR)=15.828 E(VDW )=59.343 E(ELEC)=133.936 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=4.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621312 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10101.951 E(kin)=3256.693 temperature=225.085 | | Etotal =-13358.644 grad(E)=24.104 E(BOND)=1347.303 E(ANGL)=987.009 | | E(DIHE)=2260.599 E(IMPR)=222.503 E(VDW )=903.078 E(ELEC)=-19120.577 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=29.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10137.148 E(kin)=3250.714 temperature=224.672 | | Etotal =-13387.862 grad(E)=23.964 E(BOND)=1326.183 E(ANGL)=959.013 | | E(DIHE)=2270.127 E(IMPR)=218.803 E(VDW )=883.169 E(ELEC)=-19081.653 | | E(HARM)=0.000 E(CDIH)=9.047 E(NCS )=0.000 E(NOE )=27.448 | | 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)=20.001 E(kin)=20.386 temperature=1.409 | | Etotal =30.013 grad(E)=0.201 E(BOND)=21.613 E(ANGL)=17.922 | | E(DIHE)=5.607 E(IMPR)=7.708 E(VDW )=22.893 E(ELEC)=23.590 | | E(HARM)=0.000 E(CDIH)=1.796 E(NCS )=0.000 E(NOE )=2.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10050.995 E(kin)=3271.769 temperature=226.127 | | Etotal =-13322.764 grad(E)=24.129 E(BOND)=1327.207 E(ANGL)=969.878 | | E(DIHE)=2273.166 E(IMPR)=227.710 E(VDW )=833.870 E(ELEC)=-18992.993 | | E(HARM)=0.000 E(CDIH)=9.840 E(NCS )=0.000 E(NOE )=28.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=136.329 E(kin)=34.744 temperature=2.401 | | Etotal =111.411 grad(E)=0.319 E(BOND)=24.976 E(ANGL)=26.783 | | E(DIHE)=5.641 E(IMPR)=15.139 E(VDW )=59.853 E(ELEC)=127.332 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=4.526 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.00183 0.00308 0.00041 ang. mom. [amu A/ps] : 38358.47178 -74650.51590 51664.18412 kin. ener. [Kcal/mol] : 0.00377 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-10467.619 E(kin)=2860.978 temperature=197.735 | | Etotal =-13328.597 grad(E)=24.250 E(BOND)=1326.406 E(ANGL)=1021.182 | | E(DIHE)=2260.599 E(IMPR)=239.275 E(VDW )=903.078 E(ELEC)=-19120.577 | | E(HARM)=0.000 E(CDIH)=12.357 E(NCS )=0.000 E(NOE )=29.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10804.476 E(kin)=2925.256 temperature=202.178 | | Etotal =-13729.733 grad(E)=23.079 E(BOND)=1235.757 E(ANGL)=919.138 | | E(DIHE)=2270.512 E(IMPR)=198.039 E(VDW )=867.243 E(ELEC)=-19248.629 | | E(HARM)=0.000 E(CDIH)=6.687 E(NCS )=0.000 E(NOE )=21.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10688.425 E(kin)=2936.490 temperature=202.954 | | Etotal =-13624.915 grad(E)=22.915 E(BOND)=1254.332 E(ANGL)=902.889 | | E(DIHE)=2270.869 E(IMPR)=205.929 E(VDW )=878.549 E(ELEC)=-19173.507 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=26.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=102.040 E(kin)=39.301 temperature=2.716 | | Etotal =87.365 grad(E)=0.454 E(BOND)=31.132 E(ANGL)=27.542 | | E(DIHE)=4.311 E(IMPR)=7.874 E(VDW )=19.151 E(ELEC)=48.653 | | E(HARM)=0.000 E(CDIH)=1.727 E(NCS )=0.000 E(NOE )=2.567 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623176 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10951.599 E(kin)=2915.211 temperature=201.483 | | Etotal =-13866.810 grad(E)=22.093 E(BOND)=1230.056 E(ANGL)=862.113 | | E(DIHE)=2280.960 E(IMPR)=194.983 E(VDW )=827.541 E(ELEC)=-19289.336 | | E(HARM)=0.000 E(CDIH)=8.002 E(NCS )=0.000 E(NOE )=18.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10883.541 E(kin)=2910.205 temperature=201.137 | | Etotal =-13793.746 grad(E)=22.554 E(BOND)=1224.231 E(ANGL)=886.739 | | E(DIHE)=2273.163 E(IMPR)=199.740 E(VDW )=857.497 E(ELEC)=-19270.308 | | E(HARM)=0.000 E(CDIH)=11.173 E(NCS )=0.000 E(NOE )=24.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.160 E(kin)=26.099 temperature=1.804 | | Etotal =46.955 grad(E)=0.396 E(BOND)=29.644 E(ANGL)=23.134 | | E(DIHE)=4.348 E(IMPR)=8.189 E(VDW )=21.517 E(ELEC)=30.740 | | E(HARM)=0.000 E(CDIH)=1.883 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10785.983 E(kin)=2923.347 temperature=202.046 | | Etotal =-13709.331 grad(E)=22.734 E(BOND)=1239.282 E(ANGL)=894.814 | | E(DIHE)=2272.016 E(IMPR)=202.834 E(VDW )=868.023 E(ELEC)=-19221.907 | | E(HARM)=0.000 E(CDIH)=10.139 E(NCS )=0.000 E(NOE )=25.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.305 E(kin)=35.855 temperature=2.478 | | Etotal =109.748 grad(E)=0.463 E(BOND)=33.919 E(ANGL)=26.685 | | E(DIHE)=4.479 E(IMPR)=8.608 E(VDW )=22.928 E(ELEC)=63.235 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625589 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10964.155 E(kin)=2937.634 temperature=203.033 | | Etotal =-13901.789 grad(E)=21.922 E(BOND)=1194.106 E(ANGL)=861.265 | | E(DIHE)=2281.389 E(IMPR)=197.975 E(VDW )=968.483 E(ELEC)=-19436.636 | | E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=20.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10955.801 E(kin)=2895.672 temperature=200.133 | | Etotal =-13851.473 grad(E)=22.446 E(BOND)=1225.577 E(ANGL)=886.819 | | E(DIHE)=2275.662 E(IMPR)=207.822 E(VDW )=925.870 E(ELEC)=-19407.684 | | E(HARM)=0.000 E(CDIH)=10.049 E(NCS )=0.000 E(NOE )=24.412 | | 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)=8.348 E(kin)=28.788 temperature=1.990 | | Etotal =31.594 grad(E)=0.430 E(BOND)=32.146 E(ANGL)=22.802 | | E(DIHE)=5.121 E(IMPR)=9.596 E(VDW )=36.952 E(ELEC)=53.831 | | E(HARM)=0.000 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=3.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10842.589 E(kin)=2914.122 temperature=201.408 | | Etotal =-13756.711 grad(E)=22.638 E(BOND)=1234.713 E(ANGL)=892.149 | | E(DIHE)=2273.231 E(IMPR)=204.497 E(VDW )=887.305 E(ELEC)=-19283.833 | | E(HARM)=0.000 E(CDIH)=10.109 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 150 steps ----------------------- | E(kin)+E(total)=129.356 E(kin)=36.104 temperature=2.495 | | Etotal =113.368 grad(E)=0.472 E(BOND)=33.959 E(ANGL)=25.734 | | E(DIHE)=5.007 E(IMPR)=9.253 E(VDW )=39.360 E(ELEC)=106.307 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=3.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626528 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628572 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11028.568 E(kin)=2887.631 temperature=199.577 | | Etotal =-13916.198 grad(E)=22.277 E(BOND)=1182.761 E(ANGL)=906.624 | | E(DIHE)=2275.675 E(IMPR)=202.359 E(VDW )=956.719 E(ELEC)=-19478.380 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=24.916 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11026.704 E(kin)=2901.020 temperature=200.503 | | Etotal =-13927.724 grad(E)=22.349 E(BOND)=1214.662 E(ANGL)=868.469 | | E(DIHE)=2277.393 E(IMPR)=204.649 E(VDW )=977.705 E(ELEC)=-19508.249 | | E(HARM)=0.000 E(CDIH)=11.553 E(NCS )=0.000 E(NOE )=26.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.030 E(kin)=26.866 temperature=1.857 | | Etotal =39.052 grad(E)=0.272 E(BOND)=31.379 E(ANGL)=20.769 | | E(DIHE)=4.051 E(IMPR)=5.797 E(VDW )=16.277 E(ELEC)=54.386 | | E(HARM)=0.000 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=2.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10888.618 E(kin)=2910.847 temperature=201.182 | | Etotal =-13799.465 grad(E)=22.566 E(BOND)=1229.701 E(ANGL)=886.229 | | E(DIHE)=2274.272 E(IMPR)=204.535 E(VDW )=909.905 E(ELEC)=-19339.937 | | E(HARM)=0.000 E(CDIH)=10.470 E(NCS )=0.000 E(NOE )=25.361 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.739 E(kin)=34.500 temperature=2.384 | | Etotal =124.515 grad(E)=0.449 E(BOND)=34.445 E(ANGL)=26.639 | | E(DIHE)=5.114 E(IMPR)=8.522 E(VDW )=52.540 E(ELEC)=136.596 | | E(HARM)=0.000 E(CDIH)=2.160 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.02461 -0.00941 0.00583 ang. mom. [amu A/ps] : 133726.20177-195833.91374-119347.21839 kin. ener. [Kcal/mol] : 0.21122 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-11385.197 E(kin)=2506.827 temperature=173.258 | | Etotal =-13892.023 grad(E)=22.360 E(BOND)=1164.851 E(ANGL)=940.093 | | E(DIHE)=2275.675 E(IMPR)=210.974 E(VDW )=956.719 E(ELEC)=-19478.380 | | E(HARM)=0.000 E(CDIH)=13.129 E(NCS )=0.000 E(NOE )=24.916 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11733.785 E(kin)=2539.315 temperature=175.504 | | Etotal =-14273.100 grad(E)=21.629 E(BOND)=1129.490 E(ANGL)=798.315 | | E(DIHE)=2273.742 E(IMPR)=198.228 E(VDW )=948.125 E(ELEC)=-19651.532 | | E(HARM)=0.000 E(CDIH)=6.966 E(NCS )=0.000 E(NOE )=23.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11593.417 E(kin)=2575.750 temperature=178.022 | | Etotal =-14169.167 grad(E)=21.602 E(BOND)=1157.185 E(ANGL)=817.614 | | E(DIHE)=2270.193 E(IMPR)=202.592 E(VDW )=926.529 E(ELEC)=-19578.832 | | E(HARM)=0.000 E(CDIH)=9.666 E(NCS )=0.000 E(NOE )=25.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.238 E(kin)=25.512 temperature=1.763 | | Etotal =102.586 grad(E)=0.317 E(BOND)=18.276 E(ANGL)=32.970 | | E(DIHE)=4.204 E(IMPR)=6.558 E(VDW )=24.910 E(ELEC)=43.571 | | E(HARM)=0.000 E(CDIH)=2.236 E(NCS )=0.000 E(NOE )=4.293 | | 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 628989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629362 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629755 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11832.041 E(kin)=2558.179 temperature=176.807 | | Etotal =-14390.221 grad(E)=20.646 E(BOND)=1126.908 E(ANGL)=772.140 | | E(DIHE)=2281.587 E(IMPR)=178.940 E(VDW )=991.015 E(ELEC)=-19770.117 | | E(HARM)=0.000 E(CDIH)=10.681 E(NCS )=0.000 E(NOE )=18.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11784.632 E(kin)=2543.445 temperature=175.789 | | Etotal =-14328.078 grad(E)=21.172 E(BOND)=1146.701 E(ANGL)=797.739 | | E(DIHE)=2277.578 E(IMPR)=192.592 E(VDW )=990.227 E(ELEC)=-19765.833 | | E(HARM)=0.000 E(CDIH)=8.236 E(NCS )=0.000 E(NOE )=24.683 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.071 E(kin)=21.107 temperature=1.459 | | Etotal =34.864 grad(E)=0.308 E(BOND)=17.643 E(ANGL)=18.603 | | E(DIHE)=7.285 E(IMPR)=6.628 E(VDW )=10.445 E(ELEC)=32.869 | | E(HARM)=0.000 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=3.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11689.024 E(kin)=2559.598 temperature=176.905 | | Etotal =-14248.622 grad(E)=21.387 E(BOND)=1151.943 E(ANGL)=807.676 | | E(DIHE)=2273.885 E(IMPR)=197.592 E(VDW )=958.378 E(ELEC)=-19672.332 | | E(HARM)=0.000 E(CDIH)=8.951 E(NCS )=0.000 E(NOE )=25.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.072 E(kin)=28.444 temperature=1.966 | | Etotal =110.376 grad(E)=0.379 E(BOND)=18.712 E(ANGL)=28.554 | | E(DIHE)=7.000 E(IMPR)=8.275 E(VDW )=37.137 E(ELEC)=101.152 | | E(HARM)=0.000 E(CDIH)=2.058 E(NCS )=0.000 E(NOE )=3.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630787 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11888.095 E(kin)=2550.834 temperature=176.300 | | Etotal =-14438.929 grad(E)=20.810 E(BOND)=1106.808 E(ANGL)=781.792 | | E(DIHE)=2280.905 E(IMPR)=190.852 E(VDW )=982.969 E(ELEC)=-19814.798 | | E(HARM)=0.000 E(CDIH)=7.612 E(NCS )=0.000 E(NOE )=24.931 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11856.466 E(kin)=2538.961 temperature=175.479 | | Etotal =-14395.427 grad(E)=21.037 E(BOND)=1129.579 E(ANGL)=784.149 | | E(DIHE)=2278.594 E(IMPR)=185.617 E(VDW )=1005.288 E(ELEC)=-19812.965 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=25.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.148 E(kin)=18.151 temperature=1.255 | | Etotal =24.326 grad(E)=0.234 E(BOND)=16.422 E(ANGL)=15.088 | | E(DIHE)=4.218 E(IMPR)=6.036 E(VDW )=14.797 E(ELEC)=17.251 | | E(HARM)=0.000 E(CDIH)=1.405 E(NCS )=0.000 E(NOE )=3.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11744.838 E(kin)=2552.719 temperature=176.430 | | Etotal =-14297.557 grad(E)=21.270 E(BOND)=1144.488 E(ANGL)=799.834 | | E(DIHE)=2275.455 E(IMPR)=193.600 E(VDW )=974.015 E(ELEC)=-19719.210 | | E(HARM)=0.000 E(CDIH)=8.836 E(NCS )=0.000 E(NOE )=25.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=130.659 E(kin)=27.274 temperature=1.885 | | Etotal =114.492 grad(E)=0.376 E(BOND)=20.843 E(ANGL)=27.248 | | E(DIHE)=6.598 E(IMPR)=9.469 E(VDW )=38.490 E(ELEC)=106.374 | | E(HARM)=0.000 E(CDIH)=1.873 E(NCS )=0.000 E(NOE )=3.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 631542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633261 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11917.992 E(kin)=2503.085 temperature=173.000 | | Etotal =-14421.077 grad(E)=21.002 E(BOND)=1121.076 E(ANGL)=806.034 | | E(DIHE)=2284.089 E(IMPR)=186.231 E(VDW )=1093.289 E(ELEC)=-19944.723 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=24.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11917.118 E(kin)=2535.001 temperature=175.205 | | Etotal =-14452.120 grad(E)=20.904 E(BOND)=1127.827 E(ANGL)=773.680 | | E(DIHE)=2284.153 E(IMPR)=186.343 E(VDW )=1044.736 E(ELEC)=-19903.250 | | E(HARM)=0.000 E(CDIH)=9.187 E(NCS )=0.000 E(NOE )=25.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.301 E(kin)=19.104 temperature=1.320 | | Etotal =20.738 grad(E)=0.244 E(BOND)=17.666 E(ANGL)=16.316 | | E(DIHE)=2.921 E(IMPR)=5.363 E(VDW )=37.160 E(ELEC)=44.147 | | E(HARM)=0.000 E(CDIH)=1.515 E(NCS )=0.000 E(NOE )=1.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11787.908 E(kin)=2548.289 temperature=176.124 | | Etotal =-14336.198 grad(E)=21.179 E(BOND)=1140.323 E(ANGL)=793.296 | | E(DIHE)=2277.629 E(IMPR)=191.786 E(VDW )=991.695 E(ELEC)=-19765.220 | | E(HARM)=0.000 E(CDIH)=8.924 E(NCS )=0.000 E(NOE )=25.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.695 E(kin)=26.608 temperature=1.839 | | Etotal =120.075 grad(E)=0.382 E(BOND)=21.352 E(ANGL)=27.416 | | E(DIHE)=6.997 E(IMPR)=9.182 E(VDW )=48.929 E(ELEC)=123.792 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=3.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.01173 -0.00025 0.02451 ang. mom. [amu A/ps] : -13691.29221 1579.48732 -29366.03907 kin. ener. [Kcal/mol] : 0.21412 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-12215.191 E(kin)=2180.123 temperature=150.678 | | Etotal =-14395.314 grad(E)=21.130 E(BOND)=1111.809 E(ANGL)=835.658 | | E(DIHE)=2284.089 E(IMPR)=191.637 E(VDW )=1093.289 E(ELEC)=-19944.723 | | E(HARM)=0.000 E(CDIH)=8.256 E(NCS )=0.000 E(NOE )=24.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633456 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12661.618 E(kin)=2183.782 temperature=150.931 | | Etotal =-14845.400 grad(E)=19.480 E(BOND)=1044.264 E(ANGL)=698.446 | | E(DIHE)=2276.309 E(IMPR)=173.328 E(VDW )=1030.185 E(ELEC)=-20098.287 | | E(HARM)=0.000 E(CDIH)=7.971 E(NCS )=0.000 E(NOE )=22.384 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12483.021 E(kin)=2224.314 temperature=153.732 | | Etotal =-14707.335 grad(E)=20.062 E(BOND)=1083.910 E(ANGL)=722.881 | | E(DIHE)=2280.872 E(IMPR)=172.577 E(VDW )=1026.010 E(ELEC)=-20026.555 | | E(HARM)=0.000 E(CDIH)=8.345 E(NCS )=0.000 E(NOE )=24.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=145.816 E(kin)=30.025 temperature=2.075 | | Etotal =128.861 grad(E)=0.391 E(BOND)=32.105 E(ANGL)=27.029 | | E(DIHE)=9.052 E(IMPR)=7.127 E(VDW )=20.468 E(ELEC)=69.660 | | E(HARM)=0.000 E(CDIH)=1.567 E(NCS )=0.000 E(NOE )=2.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12671.898 E(kin)=2196.878 temperature=151.836 | | Etotal =-14868.776 grad(E)=19.643 E(BOND)=1056.243 E(ANGL)=691.522 | | E(DIHE)=2267.942 E(IMPR)=168.044 E(VDW )=1065.853 E(ELEC)=-20151.685 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=22.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12666.709 E(kin)=2172.318 temperature=150.139 | | Etotal =-14839.027 grad(E)=19.672 E(BOND)=1067.281 E(ANGL)=697.808 | | E(DIHE)=2268.783 E(IMPR)=165.687 E(VDW )=1024.704 E(ELEC)=-20097.185 | | E(HARM)=0.000 E(CDIH)=8.245 E(NCS )=0.000 E(NOE )=25.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.414 E(kin)=13.358 temperature=0.923 | | Etotal =14.641 grad(E)=0.161 E(BOND)=16.633 E(ANGL)=16.679 | | E(DIHE)=2.516 E(IMPR)=6.748 E(VDW )=33.052 E(ELEC)=27.615 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=3.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12574.865 E(kin)=2198.316 temperature=151.936 | | Etotal =-14773.181 grad(E)=19.867 E(BOND)=1075.595 E(ANGL)=710.345 | | E(DIHE)=2274.827 E(IMPR)=169.132 E(VDW )=1025.357 E(ELEC)=-20061.870 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=25.137 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=138.156 E(kin)=34.869 temperature=2.410 | | Etotal =112.896 grad(E)=0.357 E(BOND)=26.886 E(ANGL)=25.721 | | E(DIHE)=8.982 E(IMPR)=7.748 E(VDW )=27.498 E(ELEC)=63.676 | | E(HARM)=0.000 E(CDIH)=1.359 E(NCS )=0.000 E(NOE )=3.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633931 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12708.019 E(kin)=2170.753 temperature=150.031 | | Etotal =-14878.772 grad(E)=19.670 E(BOND)=1061.864 E(ANGL)=689.457 | | E(DIHE)=2270.684 E(IMPR)=159.445 E(VDW )=1055.770 E(ELEC)=-20145.981 | | E(HARM)=0.000 E(CDIH)=6.404 E(NCS )=0.000 E(NOE )=23.585 | | 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)=-12704.746 E(kin)=2174.121 temperature=150.263 | | Etotal =-14878.867 grad(E)=19.581 E(BOND)=1062.433 E(ANGL)=700.396 | | E(DIHE)=2269.664 E(IMPR)=169.732 E(VDW )=1029.826 E(ELEC)=-20142.976 | | E(HARM)=0.000 E(CDIH)=8.271 E(NCS )=0.000 E(NOE )=23.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.792 E(kin)=12.184 temperature=0.842 | | Etotal =14.794 grad(E)=0.098 E(BOND)=19.590 E(ANGL)=11.721 | | E(DIHE)=3.635 E(IMPR)=6.232 E(VDW )=22.155 E(ELEC)=22.529 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=1.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12618.159 E(kin)=2190.251 temperature=151.378 | | Etotal =-14808.410 grad(E)=19.772 E(BOND)=1071.208 E(ANGL)=707.029 | | E(DIHE)=2273.106 E(IMPR)=169.332 E(VDW )=1026.847 E(ELEC)=-20088.906 | | E(HARM)=0.000 E(CDIH)=8.287 E(NCS )=0.000 E(NOE )=24.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.595 E(kin)=31.466 temperature=2.175 | | Etotal =105.129 grad(E)=0.326 E(BOND)=25.462 E(ANGL)=22.557 | | E(DIHE)=8.007 E(IMPR)=7.283 E(VDW )=25.926 E(ELEC)=65.834 | | E(HARM)=0.000 E(CDIH)=1.396 E(NCS )=0.000 E(NOE )=2.656 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12752.319 E(kin)=2178.492 temperature=150.565 | | Etotal =-14930.812 grad(E)=19.416 E(BOND)=1061.427 E(ANGL)=702.674 | | E(DIHE)=2258.094 E(IMPR)=162.463 E(VDW )=1149.673 E(ELEC)=-20299.639 | | E(HARM)=0.000 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=24.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12737.413 E(kin)=2175.796 temperature=150.379 | | Etotal =-14913.209 grad(E)=19.495 E(BOND)=1062.337 E(ANGL)=700.288 | | E(DIHE)=2264.834 E(IMPR)=165.354 E(VDW )=1120.669 E(ELEC)=-20258.411 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=23.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.890 E(kin)=11.381 temperature=0.787 | | Etotal =14.224 grad(E)=0.112 E(BOND)=21.688 E(ANGL)=11.428 | | E(DIHE)=7.659 E(IMPR)=6.413 E(VDW )=35.191 E(ELEC)=42.391 | | E(HARM)=0.000 E(CDIH)=1.690 E(NCS )=0.000 E(NOE )=4.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12647.972 E(kin)=2186.637 temperature=151.128 | | Etotal =-14834.610 grad(E)=19.703 E(BOND)=1068.990 E(ANGL)=705.343 | | E(DIHE)=2271.038 E(IMPR)=168.338 E(VDW )=1050.302 E(ELEC)=-20131.282 | | E(HARM)=0.000 E(CDIH)=8.236 E(NCS )=0.000 E(NOE )=24.424 | | 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 200 steps ----------------------- | E(kin)+E(total)=122.925 E(kin)=28.534 temperature=1.972 | | Etotal =101.975 grad(E)=0.312 E(BOND)=24.871 E(ANGL)=20.562 | | E(DIHE)=8.694 E(IMPR)=7.283 E(VDW )=49.641 E(ELEC)=95.326 | | E(HARM)=0.000 E(CDIH)=1.477 E(NCS )=0.000 E(NOE )=3.213 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.00306 0.01291 -0.01718 ang. mom. [amu A/ps] : 61937.79510 68439.96033 43371.95039 kin. ener. [Kcal/mol] : 0.13668 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-13084.886 E(kin)=1813.488 temperature=125.338 | | Etotal =-14898.374 grad(E)=19.613 E(BOND)=1061.427 E(ANGL)=730.938 | | E(DIHE)=2258.094 E(IMPR)=166.636 E(VDW )=1149.673 E(ELEC)=-20299.639 | | E(HARM)=0.000 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=24.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636698 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636813 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13451.251 E(kin)=1814.802 temperature=125.429 | | Etotal =-15266.053 grad(E)=18.135 E(BOND)=1006.858 E(ANGL)=611.777 | | E(DIHE)=2278.563 E(IMPR)=155.098 E(VDW )=1105.729 E(ELEC)=-20448.985 | | E(HARM)=0.000 E(CDIH)=5.049 E(NCS )=0.000 E(NOE )=19.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13320.731 E(kin)=1852.985 temperature=128.068 | | Etotal =-15173.716 grad(E)=18.409 E(BOND)=1001.269 E(ANGL)=643.127 | | E(DIHE)=2269.808 E(IMPR)=160.833 E(VDW )=1107.406 E(ELEC)=-20385.154 | | E(HARM)=0.000 E(CDIH)=7.504 E(NCS )=0.000 E(NOE )=21.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.930 E(kin)=28.479 temperature=1.968 | | Etotal =93.380 grad(E)=0.327 E(BOND)=22.217 E(ANGL)=23.576 | | E(DIHE)=6.667 E(IMPR)=5.920 E(VDW )=18.933 E(ELEC)=45.717 | | E(HARM)=0.000 E(CDIH)=1.581 E(NCS )=0.000 E(NOE )=3.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637556 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13540.668 E(kin)=1813.532 temperature=125.341 | | Etotal =-15354.201 grad(E)=18.046 E(BOND)=1007.158 E(ANGL)=593.788 | | E(DIHE)=2272.380 E(IMPR)=155.330 E(VDW )=1165.179 E(ELEC)=-20575.936 | | E(HARM)=0.000 E(CDIH)=6.716 E(NCS )=0.000 E(NOE )=21.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13491.185 E(kin)=1819.531 temperature=125.756 | | Etotal =-15310.716 grad(E)=18.015 E(BOND)=983.406 E(ANGL)=617.463 | | E(DIHE)=2271.334 E(IMPR)=154.314 E(VDW )=1125.343 E(ELEC)=-20492.551 | | E(HARM)=0.000 E(CDIH)=7.450 E(NCS )=0.000 E(NOE )=22.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.764 E(kin)=10.791 temperature=0.746 | | Etotal =34.130 grad(E)=0.130 E(BOND)=14.769 E(ANGL)=10.126 | | E(DIHE)=5.143 E(IMPR)=5.869 E(VDW )=14.759 E(ELEC)=36.799 | | E(HARM)=0.000 E(CDIH)=1.097 E(NCS )=0.000 E(NOE )=1.621 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13405.958 E(kin)=1836.258 temperature=126.912 | | Etotal =-15242.216 grad(E)=18.212 E(BOND)=992.338 E(ANGL)=630.295 | | E(DIHE)=2270.571 E(IMPR)=157.574 E(VDW )=1116.375 E(ELEC)=-20438.852 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=22.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.276 E(kin)=27.268 temperature=1.885 | | Etotal =98.156 grad(E)=0.318 E(BOND)=20.872 E(ANGL)=22.223 | | E(DIHE)=6.003 E(IMPR)=6.735 E(VDW )=19.198 E(ELEC)=67.865 | | E(HARM)=0.000 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=2.685 | | 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 638206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638926 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13549.953 E(kin)=1813.086 temperature=125.311 | | Etotal =-15363.040 grad(E)=17.965 E(BOND)=986.355 E(ANGL)=626.687 | | E(DIHE)=2270.264 E(IMPR)=142.155 E(VDW )=1165.592 E(ELEC)=-20583.067 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=20.928 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13541.738 E(kin)=1809.756 temperature=125.080 | | Etotal =-15351.494 grad(E)=17.896 E(BOND)=978.799 E(ANGL)=606.800 | | E(DIHE)=2267.149 E(IMPR)=148.500 E(VDW )=1159.904 E(ELEC)=-20544.059 | | E(HARM)=0.000 E(CDIH)=7.251 E(NCS )=0.000 E(NOE )=24.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.437 E(kin)=15.151 temperature=1.047 | | Etotal =16.307 grad(E)=0.119 E(BOND)=14.537 E(ANGL)=9.490 | | E(DIHE)=3.390 E(IMPR)=4.882 E(VDW )=18.357 E(ELEC)=18.453 | | E(HARM)=0.000 E(CDIH)=1.430 E(NCS )=0.000 E(NOE )=1.865 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13451.218 E(kin)=1827.424 temperature=126.302 | | Etotal =-15278.642 grad(E)=18.107 E(BOND)=987.825 E(ANGL)=622.463 | | E(DIHE)=2269.430 E(IMPR)=154.549 E(VDW )=1130.884 E(ELEC)=-20473.921 | | E(HARM)=0.000 E(CDIH)=7.402 E(NCS )=0.000 E(NOE )=22.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=116.642 E(kin)=26.987 temperature=1.865 | | Etotal =95.736 grad(E)=0.307 E(BOND)=20.040 E(ANGL)=21.953 | | E(DIHE)=5.519 E(IMPR)=7.516 E(VDW )=27.913 E(ELEC)=75.124 | | E(HARM)=0.000 E(CDIH)=1.388 E(NCS )=0.000 E(NOE )=2.645 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639926 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13526.956 E(kin)=1802.330 temperature=124.567 | | Etotal =-15329.286 grad(E)=18.193 E(BOND)=995.742 E(ANGL)=626.683 | | E(DIHE)=2267.746 E(IMPR)=157.388 E(VDW )=1175.512 E(ELEC)=-20583.191 | | E(HARM)=0.000 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=23.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13543.304 E(kin)=1805.896 temperature=124.814 | | Etotal =-15349.200 grad(E)=17.904 E(BOND)=978.998 E(ANGL)=617.267 | | E(DIHE)=2268.952 E(IMPR)=150.889 E(VDW )=1161.527 E(ELEC)=-20558.345 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=24.608 | | 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)=9.982 E(kin)=11.649 temperature=0.805 | | Etotal =15.769 grad(E)=0.207 E(BOND)=10.220 E(ANGL)=12.936 | | E(DIHE)=5.199 E(IMPR)=5.552 E(VDW )=9.917 E(ELEC)=17.911 | | E(HARM)=0.000 E(CDIH)=1.169 E(NCS )=0.000 E(NOE )=2.169 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13474.240 E(kin)=1822.042 temperature=125.930 | | Etotal =-15296.282 grad(E)=18.056 E(BOND)=985.618 E(ANGL)=621.164 | | E(DIHE)=2269.311 E(IMPR)=153.634 E(VDW )=1138.545 E(ELEC)=-20495.027 | | E(HARM)=0.000 E(CDIH)=7.277 E(NCS )=0.000 E(NOE )=23.196 | | 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 200 steps ----------------------- | E(kin)+E(total)=108.714 E(kin)=25.827 temperature=1.785 | | Etotal =88.711 grad(E)=0.299 E(BOND)=18.491 E(ANGL)=20.207 | | E(DIHE)=5.444 E(IMPR)=7.251 E(VDW )=28.017 E(ELEC)=75.162 | | E(HARM)=0.000 E(CDIH)=1.354 E(NCS )=0.000 E(NOE )=2.662 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.00353 -0.00437 -0.01459 ang. mom. [amu A/ps] : 42518.02372 69445.63292 -39118.47429 kin. ener. [Kcal/mol] : 0.07092 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-13851.579 E(kin)=1456.081 temperature=100.636 | | Etotal =-15307.660 grad(E)=18.320 E(BOND)=995.742 E(ANGL)=648.309 | | E(DIHE)=2267.746 E(IMPR)=157.388 E(VDW )=1175.512 E(ELEC)=-20583.191 | | E(HARM)=0.000 E(CDIH)=7.437 E(NCS )=0.000 E(NOE )=23.396 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641304 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14277.977 E(kin)=1473.897 temperature=101.868 | | Etotal =-15751.874 grad(E)=16.340 E(BOND)=921.057 E(ANGL)=524.329 | | E(DIHE)=2262.071 E(IMPR)=127.962 E(VDW )=1236.606 E(ELEC)=-20850.939 | | E(HARM)=0.000 E(CDIH)=5.964 E(NCS )=0.000 E(NOE )=21.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14119.207 E(kin)=1498.784 temperature=103.588 | | Etotal =-15617.991 grad(E)=16.860 E(BOND)=919.294 E(ANGL)=554.216 | | E(DIHE)=2265.848 E(IMPR)=139.732 E(VDW )=1182.264 E(ELEC)=-20710.095 | | E(HARM)=0.000 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=24.399 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.198 E(kin)=28.218 temperature=1.950 | | Etotal =109.636 grad(E)=0.403 E(BOND)=18.081 E(ANGL)=25.177 | | E(DIHE)=6.290 E(IMPR)=5.535 E(VDW )=33.846 E(ELEC)=90.724 | | E(HARM)=0.000 E(CDIH)=1.289 E(NCS )=0.000 E(NOE )=1.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641966 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14337.133 E(kin)=1476.507 temperature=102.048 | | Etotal =-15813.640 grad(E)=16.011 E(BOND)=897.298 E(ANGL)=488.151 | | E(DIHE)=2266.975 E(IMPR)=136.871 E(VDW )=1260.182 E(ELEC)=-20888.745 | | E(HARM)=0.000 E(CDIH)=6.280 E(NCS )=0.000 E(NOE )=19.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14321.294 E(kin)=1453.812 temperature=100.480 | | Etotal =-15775.106 grad(E)=16.333 E(BOND)=899.805 E(ANGL)=520.300 | | E(DIHE)=2262.610 E(IMPR)=132.167 E(VDW )=1246.378 E(ELEC)=-20863.746 | | E(HARM)=0.000 E(CDIH)=6.293 E(NCS )=0.000 E(NOE )=21.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.649 E(kin)=15.250 temperature=1.054 | | Etotal =15.795 grad(E)=0.223 E(BOND)=14.048 E(ANGL)=13.009 | | E(DIHE)=3.661 E(IMPR)=4.818 E(VDW )=18.817 E(ELEC)=27.695 | | E(HARM)=0.000 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=0.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14220.251 E(kin)=1476.298 temperature=102.034 | | Etotal =-15696.549 grad(E)=16.596 E(BOND)=909.549 E(ANGL)=537.258 | | E(DIHE)=2264.229 E(IMPR)=135.950 E(VDW )=1214.321 E(ELEC)=-20786.920 | | E(HARM)=0.000 E(CDIH)=6.322 E(NCS )=0.000 E(NOE )=22.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=137.512 E(kin)=31.938 temperature=2.207 | | Etotal =110.933 grad(E)=0.419 E(BOND)=18.897 E(ANGL)=26.251 | | E(DIHE)=5.395 E(IMPR)=6.421 E(VDW )=42.160 E(ELEC)=101.986 | | E(HARM)=0.000 E(CDIH)=1.179 E(NCS )=0.000 E(NOE )=2.150 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14352.304 E(kin)=1458.859 temperature=100.828 | | Etotal =-15811.163 grad(E)=16.233 E(BOND)=899.174 E(ANGL)=530.911 | | E(DIHE)=2259.414 E(IMPR)=121.831 E(VDW )=1252.940 E(ELEC)=-20903.284 | | E(HARM)=0.000 E(CDIH)=8.319 E(NCS )=0.000 E(NOE )=19.532 | | 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)=-14349.910 E(kin)=1448.762 temperature=100.131 | | Etotal =-15798.673 grad(E)=16.254 E(BOND)=900.694 E(ANGL)=522.700 | | E(DIHE)=2265.348 E(IMPR)=132.952 E(VDW )=1256.117 E(ELEC)=-20905.139 | | E(HARM)=0.000 E(CDIH)=7.338 E(NCS )=0.000 E(NOE )=21.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.106 E(kin)=14.241 temperature=0.984 | | Etotal =14.671 grad(E)=0.279 E(BOND)=12.233 E(ANGL)=11.916 | | E(DIHE)=4.681 E(IMPR)=5.544 E(VDW )=15.493 E(ELEC)=19.322 | | E(HARM)=0.000 E(CDIH)=1.037 E(NCS )=0.000 E(NOE )=0.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14263.471 E(kin)=1467.119 temperature=101.399 | | Etotal =-15730.590 grad(E)=16.482 E(BOND)=906.598 E(ANGL)=532.405 | | E(DIHE)=2264.602 E(IMPR)=134.950 E(VDW )=1228.253 E(ELEC)=-20826.327 | | E(HARM)=0.000 E(CDIH)=6.661 E(NCS )=0.000 E(NOE )=22.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.859 E(kin)=30.267 temperature=2.092 | | Etotal =102.924 grad(E)=0.411 E(BOND)=17.475 E(ANGL)=23.534 | | E(DIHE)=5.195 E(IMPR)=6.303 E(VDW )=40.659 E(ELEC)=100.818 | | E(HARM)=0.000 E(CDIH)=1.231 E(NCS )=0.000 E(NOE )=1.957 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643834 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14367.891 E(kin)=1450.636 temperature=100.260 | | Etotal =-15818.526 grad(E)=16.501 E(BOND)=886.189 E(ANGL)=540.343 | | E(DIHE)=2262.314 E(IMPR)=136.067 E(VDW )=1262.565 E(ELEC)=-20940.234 | | E(HARM)=0.000 E(CDIH)=10.236 E(NCS )=0.000 E(NOE )=23.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14366.889 E(kin)=1449.222 temperature=100.162 | | Etotal =-15816.111 grad(E)=16.175 E(BOND)=900.056 E(ANGL)=528.017 | | E(DIHE)=2257.950 E(IMPR)=134.219 E(VDW )=1247.231 E(ELEC)=-20913.077 | | E(HARM)=0.000 E(CDIH)=8.223 E(NCS )=0.000 E(NOE )=21.270 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.844 E(kin)=14.574 temperature=1.007 | | Etotal =15.828 grad(E)=0.311 E(BOND)=13.367 E(ANGL)=12.167 | | E(DIHE)=2.883 E(IMPR)=3.667 E(VDW )=24.045 E(ELEC)=30.666 | | E(HARM)=0.000 E(CDIH)=1.473 E(NCS )=0.000 E(NOE )=2.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14289.325 E(kin)=1462.645 temperature=101.090 | | Etotal =-15751.970 grad(E)=16.405 E(BOND)=904.962 E(ANGL)=531.308 | | E(DIHE)=2262.939 E(IMPR)=134.767 E(VDW )=1232.997 E(ELEC)=-20848.014 | | E(HARM)=0.000 E(CDIH)=7.051 E(NCS )=0.000 E(NOE )=22.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.477 E(kin)=28.289 temperature=1.955 | | Etotal =96.845 grad(E)=0.411 E(BOND)=16.785 E(ANGL)=21.354 | | E(DIHE)=5.533 E(IMPR)=5.767 E(VDW )=38.105 E(ELEC)=96.277 | | E(HARM)=0.000 E(CDIH)=1.461 E(NCS )=0.000 E(NOE )=2.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.01060 -0.00231 -0.00496 ang. mom. [amu A/ps] : -54805.81784 -7646.24138 -26092.02132 kin. ener. [Kcal/mol] : 0.04129 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-14744.028 E(kin)=1074.498 temperature=74.263 | | Etotal =-15818.526 grad(E)=16.501 E(BOND)=886.189 E(ANGL)=540.343 | | E(DIHE)=2262.314 E(IMPR)=136.067 E(VDW )=1262.565 E(ELEC)=-20940.234 | | E(HARM)=0.000 E(CDIH)=10.236 E(NCS )=0.000 E(NOE )=23.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 644592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15102.305 E(kin)=1107.167 temperature=76.521 | | Etotal =-16209.472 grad(E)=14.130 E(BOND)=810.331 E(ANGL)=464.291 | | E(DIHE)=2252.767 E(IMPR)=104.585 E(VDW )=1255.066 E(ELEC)=-21127.637 | | E(HARM)=0.000 E(CDIH)=6.156 E(NCS )=0.000 E(NOE )=24.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14963.776 E(kin)=1128.896 temperature=78.023 | | Etotal =-16092.672 grad(E)=14.761 E(BOND)=831.246 E(ANGL)=470.814 | | E(DIHE)=2253.107 E(IMPR)=119.798 E(VDW )=1225.936 E(ELEC)=-21024.212 | | E(HARM)=0.000 E(CDIH)=7.539 E(NCS )=0.000 E(NOE )=23.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.054 E(kin)=24.575 temperature=1.698 | | Etotal =95.841 grad(E)=0.507 E(BOND)=12.641 E(ANGL)=18.592 | | E(DIHE)=3.462 E(IMPR)=6.090 E(VDW )=22.036 E(ELEC)=64.143 | | E(HARM)=0.000 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=1.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15168.287 E(kin)=1094.401 temperature=75.639 | | Etotal =-16262.688 grad(E)=13.915 E(BOND)=811.505 E(ANGL)=433.954 | | E(DIHE)=2266.076 E(IMPR)=119.492 E(VDW )=1265.194 E(ELEC)=-21179.707 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=16.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15137.950 E(kin)=1092.800 temperature=75.528 | | Etotal =-16230.751 grad(E)=14.231 E(BOND)=811.900 E(ANGL)=447.208 | | E(DIHE)=2263.408 E(IMPR)=116.336 E(VDW )=1278.130 E(ELEC)=-21174.551 | | E(HARM)=0.000 E(CDIH)=6.116 E(NCS )=0.000 E(NOE )=20.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.528 E(kin)=10.395 temperature=0.718 | | Etotal =19.800 grad(E)=0.238 E(BOND)=9.256 E(ANGL)=9.796 | | E(DIHE)=3.283 E(IMPR)=4.718 E(VDW )=10.804 E(ELEC)=23.906 | | E(HARM)=0.000 E(CDIH)=1.307 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15050.863 E(kin)=1110.848 temperature=76.776 | | Etotal =-16161.712 grad(E)=14.496 E(BOND)=821.573 E(ANGL)=459.011 | | E(DIHE)=2258.257 E(IMPR)=118.067 E(VDW )=1252.033 E(ELEC)=-21099.382 | | E(HARM)=0.000 E(CDIH)=6.827 E(NCS )=0.000 E(NOE )=21.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=117.916 E(kin)=26.110 temperature=1.805 | | Etotal =97.750 grad(E)=0.476 E(BOND)=14.708 E(ANGL)=18.977 | | E(DIHE)=6.157 E(IMPR)=5.716 E(VDW )=31.340 E(ELEC)=89.405 | | E(HARM)=0.000 E(CDIH)=1.509 E(NCS )=0.000 E(NOE )=2.453 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15159.037 E(kin)=1091.098 temperature=75.411 | | Etotal =-16250.135 grad(E)=14.247 E(BOND)=797.916 E(ANGL)=449.498 | | E(DIHE)=2250.969 E(IMPR)=115.133 E(VDW )=1269.866 E(ELEC)=-21160.856 | | E(HARM)=0.000 E(CDIH)=5.760 E(NCS )=0.000 E(NOE )=21.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15165.378 E(kin)=1084.231 temperature=74.936 | | Etotal =-16249.608 grad(E)=14.163 E(BOND)=810.527 E(ANGL)=443.202 | | E(DIHE)=2260.130 E(IMPR)=116.254 E(VDW )=1279.234 E(ELEC)=-21185.063 | | E(HARM)=0.000 E(CDIH)=6.038 E(NCS )=0.000 E(NOE )=20.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.799 E(kin)=7.959 temperature=0.550 | | Etotal =10.380 grad(E)=0.161 E(BOND)=7.918 E(ANGL)=7.605 | | E(DIHE)=6.272 E(IMPR)=2.536 E(VDW )=6.371 E(ELEC)=12.171 | | E(HARM)=0.000 E(CDIH)=0.844 E(NCS )=0.000 E(NOE )=1.100 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15089.035 E(kin)=1101.976 temperature=76.163 | | Etotal =-16191.011 grad(E)=14.385 E(BOND)=817.891 E(ANGL)=453.741 | | E(DIHE)=2258.882 E(IMPR)=117.462 E(VDW )=1261.100 E(ELEC)=-21127.942 | | E(HARM)=0.000 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=21.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.449 E(kin)=25.160 temperature=1.739 | | Etotal =90.127 grad(E)=0.430 E(BOND)=13.864 E(ANGL)=17.745 | | E(DIHE)=6.258 E(IMPR)=4.965 E(VDW )=28.858 E(ELEC)=83.724 | | E(HARM)=0.000 E(CDIH)=1.377 E(NCS )=0.000 E(NOE )=2.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 647100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15159.574 E(kin)=1079.024 temperature=74.576 | | Etotal =-16238.599 grad(E)=14.260 E(BOND)=820.286 E(ANGL)=465.226 | | E(DIHE)=2259.514 E(IMPR)=118.852 E(VDW )=1312.900 E(ELEC)=-21239.478 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15158.503 E(kin)=1084.979 temperature=74.988 | | Etotal =-16243.482 grad(E)=14.194 E(BOND)=812.580 E(ANGL)=449.658 | | E(DIHE)=2256.063 E(IMPR)=117.749 E(VDW )=1289.488 E(ELEC)=-21197.312 | | E(HARM)=0.000 E(CDIH)=6.582 E(NCS )=0.000 E(NOE )=21.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.643 E(kin)=5.215 temperature=0.360 | | Etotal =5.343 grad(E)=0.117 E(BOND)=10.221 E(ANGL)=9.012 | | E(DIHE)=3.885 E(IMPR)=2.985 E(VDW )=14.968 E(ELEC)=28.423 | | E(HARM)=0.000 E(CDIH)=1.117 E(NCS )=0.000 E(NOE )=2.542 | | 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)=-15106.402 E(kin)=1097.727 temperature=75.869 | | Etotal =-16204.128 grad(E)=14.337 E(BOND)=816.563 E(ANGL)=452.721 | | E(DIHE)=2258.177 E(IMPR)=117.534 E(VDW )=1268.197 E(ELEC)=-21145.285 | | E(HARM)=0.000 E(CDIH)=6.569 E(NCS )=0.000 E(NOE )=21.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.274 E(kin)=23.146 temperature=1.600 | | Etotal =81.336 grad(E)=0.386 E(BOND)=13.250 E(ANGL)=16.112 | | E(DIHE)=5.885 E(IMPR)=4.553 E(VDW )=28.839 E(ELEC)=79.759 | | E(HARM)=0.000 E(CDIH)=1.316 E(NCS )=0.000 E(NOE )=2.349 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : -0.00494 0.01179 -0.00133 ang. mom. [amu A/ps] : 27003.53383 -38289.30392 33095.43531 kin. ener. [Kcal/mol] : 0.04792 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-15508.508 E(kin)=730.091 temperature=50.460 | | Etotal =-16238.599 grad(E)=14.260 E(BOND)=820.286 E(ANGL)=465.226 | | E(DIHE)=2259.514 E(IMPR)=118.852 E(VDW )=1312.900 E(ELEC)=-21239.478 | | E(HARM)=0.000 E(CDIH)=6.648 E(NCS )=0.000 E(NOE )=17.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648421 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15910.665 E(kin)=746.000 temperature=51.559 | | Etotal =-16656.664 grad(E)=11.406 E(BOND)=725.944 E(ANGL)=364.331 | | E(DIHE)=2247.111 E(IMPR)=91.318 E(VDW )=1327.756 E(ELEC)=-21440.605 | | E(HARM)=0.000 E(CDIH)=5.862 E(NCS )=0.000 E(NOE )=21.620 | | 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)=-15763.786 E(kin)=772.216 temperature=53.371 | | Etotal =-16536.002 grad(E)=12.137 E(BOND)=744.651 E(ANGL)=387.683 | | E(DIHE)=2252.376 E(IMPR)=99.481 E(VDW )=1296.496 E(ELEC)=-21342.745 | | E(HARM)=0.000 E(CDIH)=5.861 E(NCS )=0.000 E(NOE )=20.196 | | 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)=119.442 E(kin)=27.195 temperature=1.880 | | Etotal =97.324 grad(E)=0.540 E(BOND)=17.123 E(ANGL)=19.874 | | E(DIHE)=4.549 E(IMPR)=5.272 E(VDW )=14.455 E(ELEC)=64.493 | | E(HARM)=0.000 E(CDIH)=0.773 E(NCS )=0.000 E(NOE )=1.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 648635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15961.837 E(kin)=725.098 temperature=50.115 | | Etotal =-16686.934 grad(E)=11.226 E(BOND)=737.289 E(ANGL)=353.509 | | E(DIHE)=2257.758 E(IMPR)=97.130 E(VDW )=1383.795 E(ELEC)=-21539.168 | | E(HARM)=0.000 E(CDIH)=6.344 E(NCS )=0.000 E(NOE )=16.408 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15936.133 E(kin)=729.053 temperature=50.388 | | Etotal =-16665.186 grad(E)=11.494 E(BOND)=729.617 E(ANGL)=366.095 | | E(DIHE)=2250.502 E(IMPR)=94.961 E(VDW )=1377.873 E(ELEC)=-21510.293 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=20.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.878 E(kin)=8.689 temperature=0.601 | | Etotal =17.374 grad(E)=0.193 E(BOND)=8.046 E(ANGL)=6.681 | | E(DIHE)=4.578 E(IMPR)=3.219 E(VDW )=15.987 E(ELEC)=27.991 | | E(HARM)=0.000 E(CDIH)=1.058 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15849.960 E(kin)=750.635 temperature=51.880 | | Etotal =-16600.594 grad(E)=11.815 E(BOND)=737.134 E(ANGL)=376.889 | | E(DIHE)=2251.439 E(IMPR)=97.221 E(VDW )=1337.184 E(ELEC)=-21426.519 | | E(HARM)=0.000 E(CDIH)=5.758 E(NCS )=0.000 E(NOE )=20.300 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.119 E(kin)=29.551 temperature=2.042 | | Etotal =95.179 grad(E)=0.518 E(BOND)=15.345 E(ANGL)=18.339 | | E(DIHE)=4.659 E(IMPR)=4.918 E(VDW )=43.449 E(ELEC)=97.414 | | E(HARM)=0.000 E(CDIH)=0.932 E(NCS )=0.000 E(NOE )=1.405 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649298 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15955.259 E(kin)=723.180 temperature=49.982 | | Etotal =-16678.438 grad(E)=11.461 E(BOND)=725.694 E(ANGL)=368.369 | | E(DIHE)=2252.237 E(IMPR)=92.793 E(VDW )=1358.241 E(ELEC)=-21502.395 | | E(HARM)=0.000 E(CDIH)=5.471 E(NCS )=0.000 E(NOE )=21.151 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15962.315 E(kin)=722.817 temperature=49.957 | | Etotal =-16685.133 grad(E)=11.395 E(BOND)=726.752 E(ANGL)=360.382 | | E(DIHE)=2256.211 E(IMPR)=94.395 E(VDW )=1385.455 E(ELEC)=-21532.927 | | E(HARM)=0.000 E(CDIH)=5.302 E(NCS )=0.000 E(NOE )=19.297 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.118 E(kin)=6.063 temperature=0.419 | | Etotal =6.833 grad(E)=0.145 E(BOND)=5.377 E(ANGL)=5.608 | | E(DIHE)=1.924 E(IMPR)=3.420 E(VDW )=16.114 E(ELEC)=20.529 | | E(HARM)=0.000 E(CDIH)=0.841 E(NCS )=0.000 E(NOE )=1.862 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15887.412 E(kin)=741.362 temperature=51.239 | | Etotal =-16628.774 grad(E)=11.675 E(BOND)=733.673 E(ANGL)=371.387 | | E(DIHE)=2253.030 E(IMPR)=96.279 E(VDW )=1353.274 E(ELEC)=-21461.988 | | E(HARM)=0.000 E(CDIH)=5.606 E(NCS )=0.000 E(NOE )=19.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.190 E(kin)=27.684 temperature=1.913 | | Etotal =87.425 grad(E)=0.474 E(BOND)=13.805 E(ANGL)=17.183 | | E(DIHE)=4.557 E(IMPR)=4.669 E(VDW )=43.161 E(ELEC)=94.778 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=1.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 649823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15937.465 E(kin)=700.886 temperature=48.441 | | Etotal =-16638.351 grad(E)=11.781 E(BOND)=730.827 E(ANGL)=377.612 | | E(DIHE)=2253.645 E(IMPR)=99.344 E(VDW )=1365.608 E(ELEC)=-21493.065 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=21.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15949.918 E(kin)=720.940 temperature=49.827 | | Etotal =-16670.858 grad(E)=11.432 E(BOND)=729.698 E(ANGL)=362.939 | | E(DIHE)=2252.049 E(IMPR)=95.857 E(VDW )=1364.445 E(ELEC)=-21502.233 | | E(HARM)=0.000 E(CDIH)=6.316 E(NCS )=0.000 E(NOE )=20.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.465 E(kin)=6.423 temperature=0.444 | | Etotal =9.339 grad(E)=0.174 E(BOND)=6.502 E(ANGL)=6.763 | | E(DIHE)=2.388 E(IMPR)=3.166 E(VDW )=4.377 E(ELEC)=7.598 | | E(HARM)=0.000 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=2.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15903.038 E(kin)=736.257 temperature=50.886 | | Etotal =-16639.295 grad(E)=11.614 E(BOND)=732.679 E(ANGL)=369.275 | | E(DIHE)=2252.784 E(IMPR)=96.174 E(VDW )=1356.067 E(ELEC)=-21472.050 | | E(HARM)=0.000 E(CDIH)=5.783 E(NCS )=0.000 E(NOE )=19.992 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.884 E(kin)=25.755 temperature=1.780 | | Etotal =78.014 grad(E)=0.433 E(BOND)=12.508 E(ANGL)=15.693 | | E(DIHE)=4.145 E(IMPR)=4.346 E(VDW )=37.754 E(ELEC)=83.996 | | E(HARM)=0.000 E(CDIH)=0.931 E(NCS )=0.000 E(NOE )=1.757 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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 4854 SELRPN: 849 atoms have been selected out of 4854 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 4854 SELRPN: 849 atoms have been selected out of 4854 SELRPN: 849 atoms have been selected out of 4854 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 SELRPN: 4854 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 SELRPN: 5 atoms have been selected out of 4854 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 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 SELRPN: 7 atoms have been selected out of 4854 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 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 SELRPN: 6 atoms have been selected out of 4854 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 95 atoms have been selected out of 4854 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 SELRPN: 102 atoms have been selected out of 4854 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4854 atoms have been selected out of 4854 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= 14562 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 velocity [A/ps] : 0.00304 -0.01419 -0.00420 ang. mom. [amu A/ps] : -20444.96789 -68043.27310 46005.72328 kin. ener. [Kcal/mol] : 0.06618 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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)=-16277.114 E(kin)=361.237 temperature=24.967 | | Etotal =-16638.351 grad(E)=11.781 E(BOND)=730.827 E(ANGL)=377.612 | | E(DIHE)=2253.645 E(IMPR)=99.344 E(VDW )=1365.608 E(ELEC)=-21493.065 | | E(HARM)=0.000 E(CDIH)=6.631 E(NCS )=0.000 E(NOE )=21.046 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16678.659 E(kin)=377.315 temperature=26.078 | | Etotal =-17055.974 grad(E)=8.204 E(BOND)=644.133 E(ANGL)=281.605 | | E(DIHE)=2251.330 E(IMPR)=73.666 E(VDW )=1357.994 E(ELEC)=-21689.367 | | E(HARM)=0.000 E(CDIH)=4.998 E(NCS )=0.000 E(NOE )=19.667 | | 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)=-16537.670 E(kin)=410.782 temperature=28.391 | | Etotal =-16948.453 grad(E)=8.804 E(BOND)=655.395 E(ANGL)=301.763 | | E(DIHE)=2250.192 E(IMPR)=80.294 E(VDW )=1328.637 E(ELEC)=-21589.783 | | E(HARM)=0.000 E(CDIH)=5.589 E(NCS )=0.000 E(NOE )=19.460 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.933 E(kin)=30.059 temperature=2.078 | | Etotal =97.237 grad(E)=0.812 E(BOND)=16.219 E(ANGL)=19.235 | | E(DIHE)=1.442 E(IMPR)=4.708 E(VDW )=15.528 E(ELEC)=67.636 | | E(HARM)=0.000 E(CDIH)=0.576 E(NCS )=0.000 E(NOE )=1.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 650311 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16731.635 E(kin)=365.383 temperature=25.253 | | Etotal =-17097.017 grad(E)=7.593 E(BOND)=646.426 E(ANGL)=265.976 | | E(DIHE)=2249.874 E(IMPR)=77.436 E(VDW )=1433.208 E(ELEC)=-21793.393 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=18.241 | | 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)=-16709.217 E(kin)=367.695 temperature=25.413 | | Etotal =-17076.912 grad(E)=7.940 E(BOND)=641.040 E(ANGL)=281.503 | | E(DIHE)=2248.729 E(IMPR)=74.950 E(VDW )=1414.524 E(ELEC)=-21761.108 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=18.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.245 E(kin)=8.482 temperature=0.586 | | Etotal =14.642 grad(E)=0.319 E(BOND)=8.662 E(ANGL)=7.191 | | E(DIHE)=1.372 E(IMPR)=1.841 E(VDW )=21.927 E(ELEC)=31.146 | | E(HARM)=0.000 E(CDIH)=0.483 E(NCS )=0.000 E(NOE )=0.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16623.443 E(kin)=389.239 temperature=26.902 | | Etotal =-17012.682 grad(E)=8.372 E(BOND)=648.218 E(ANGL)=291.633 | | E(DIHE)=2249.461 E(IMPR)=77.622 E(VDW )=1371.581 E(ELEC)=-21675.445 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=19.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.479 E(kin)=30.852 temperature=2.132 | | Etotal =94.658 grad(E)=0.753 E(BOND)=14.851 E(ANGL)=17.705 | | E(DIHE)=1.586 E(IMPR)=4.463 E(VDW )=46.959 E(ELEC)=100.551 | | E(HARM)=0.000 E(CDIH)=0.642 E(NCS )=0.000 E(NOE )=1.113 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16730.726 E(kin)=372.205 temperature=25.725 | | Etotal =-17102.931 grad(E)=7.667 E(BOND)=636.302 E(ANGL)=279.879 | | E(DIHE)=2247.064 E(IMPR)=72.744 E(VDW )=1432.435 E(ELEC)=-21797.558 | | E(HARM)=0.000 E(CDIH)=5.556 E(NCS )=0.000 E(NOE )=20.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16734.508 E(kin)=361.900 temperature=25.013 | | Etotal =-17096.407 grad(E)=7.809 E(BOND)=638.061 E(ANGL)=280.271 | | E(DIHE)=2246.720 E(IMPR)=74.972 E(VDW )=1438.336 E(ELEC)=-21798.492 | | E(HARM)=0.000 E(CDIH)=5.042 E(NCS )=0.000 E(NOE )=18.682 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.759 E(kin)=6.007 temperature=0.415 | | Etotal =6.429 grad(E)=0.187 E(BOND)=7.827 E(ANGL)=5.958 | | E(DIHE)=1.862 E(IMPR)=2.257 E(VDW )=2.843 E(ELEC)=8.369 | | E(HARM)=0.000 E(CDIH)=0.545 E(NCS )=0.000 E(NOE )=0.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16660.465 E(kin)=380.126 temperature=26.272 | | Etotal =-17040.591 grad(E)=8.184 E(BOND)=644.832 E(ANGL)=287.846 | | E(DIHE)=2248.547 E(IMPR)=76.739 E(VDW )=1393.832 E(ELEC)=-21716.461 | | E(HARM)=0.000 E(CDIH)=5.167 E(NCS )=0.000 E(NOE )=18.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.169 E(kin)=28.508 temperature=1.970 | | Etotal =86.862 grad(E)=0.678 E(BOND)=13.798 E(ANGL)=15.795 | | E(DIHE)=2.122 E(IMPR)=4.066 E(VDW )=49.629 E(ELEC)=100.639 | | E(HARM)=0.000 E(CDIH)=0.618 E(NCS )=0.000 E(NOE )=1.001 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 652056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16710.152 E(kin)=343.492 temperature=23.740 | | Etotal =-17053.644 grad(E)=8.308 E(BOND)=653.731 E(ANGL)=302.613 | | E(DIHE)=2249.076 E(IMPR)=76.724 E(VDW )=1419.514 E(ELEC)=-21778.362 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=17.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16727.838 E(kin)=358.775 temperature=24.797 | | Etotal =-17086.613 grad(E)=7.850 E(BOND)=636.922 E(ANGL)=282.341 | | E(DIHE)=2248.179 E(IMPR)=75.790 E(VDW )=1412.713 E(ELEC)=-21766.085 | | E(HARM)=0.000 E(CDIH)=4.952 E(NCS )=0.000 E(NOE )=18.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.902 E(kin)=5.563 temperature=0.384 | | Etotal =10.923 grad(E)=0.159 E(BOND)=6.959 E(ANGL)=6.227 | | E(DIHE)=1.872 E(IMPR)=1.801 E(VDW )=8.502 E(ELEC)=14.540 | | E(HARM)=0.000 E(CDIH)=0.539 E(NCS )=0.000 E(NOE )=0.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16677.308 E(kin)=374.788 temperature=25.903 | | Etotal =-17052.096 grad(E)=8.101 E(BOND)=642.854 E(ANGL)=286.470 | | E(DIHE)=2248.455 E(IMPR)=76.502 E(VDW )=1398.553 E(ELEC)=-21728.867 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=18.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=101.486 E(kin)=26.509 temperature=1.832 | | Etotal =78.011 grad(E)=0.610 E(BOND)=12.908 E(ANGL)=14.230 | | E(DIHE)=2.068 E(IMPR)=3.658 E(VDW )=43.957 E(ELEC)=90.060 | | E(HARM)=0.000 E(CDIH)=0.606 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 28.22865 8.11078 6.58449 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= 14562 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17053.644 grad(E)=8.308 E(BOND)=653.731 E(ANGL)=302.613 | | E(DIHE)=2249.076 E(IMPR)=76.724 E(VDW )=1419.514 E(ELEC)=-21778.362 | | E(HARM)=0.000 E(CDIH)=5.245 E(NCS )=0.000 E(NOE )=17.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17061.800 grad(E)=8.005 E(BOND)=649.948 E(ANGL)=298.862 | | E(DIHE)=2249.059 E(IMPR)=75.781 E(VDW )=1419.355 E(ELEC)=-21777.847 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=17.812 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17121.483 grad(E)=5.551 E(BOND)=620.622 E(ANGL)=271.327 | | E(DIHE)=2248.941 E(IMPR)=69.889 E(VDW )=1418.014 E(ELEC)=-21773.225 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=17.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.805 grad(E)=4.841 E(BOND)=588.201 E(ANGL)=249.854 | | E(DIHE)=2248.922 E(IMPR)=71.644 E(VDW )=1415.901 E(ELEC)=-21764.396 | | E(HARM)=0.000 E(CDIH)=5.322 E(NCS )=0.000 E(NOE )=17.747 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17180.777 grad(E)=7.315 E(BOND)=568.481 E(ANGL)=243.229 | | E(DIHE)=2249.000 E(IMPR)=82.940 E(VDW )=1413.564 E(ELEC)=-21760.706 | | E(HARM)=0.000 E(CDIH)=5.043 E(NCS )=0.000 E(NOE )=17.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17190.280 grad(E)=4.057 E(BOND)=574.039 E(ANGL)=244.973 | | E(DIHE)=2248.933 E(IMPR)=66.655 E(VDW )=1414.425 E(ELEC)=-21762.140 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=17.699 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-17214.927 grad(E)=2.431 E(BOND)=563.526 E(ANGL)=237.876 | | E(DIHE)=2249.060 E(IMPR)=62.173 E(VDW )=1412.654 E(ELEC)=-21762.725 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=17.644 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17222.911 grad(E)=2.712 E(BOND)=560.611 E(ANGL)=234.124 | | E(DIHE)=2249.258 E(IMPR)=63.039 E(VDW )=1411.088 E(ELEC)=-21763.302 | | E(HARM)=0.000 E(CDIH)=4.668 E(NCS )=0.000 E(NOE )=17.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17234.180 grad(E)=3.300 E(BOND)=557.510 E(ANGL)=230.975 | | E(DIHE)=2249.375 E(IMPR)=63.138 E(VDW )=1408.600 E(ELEC)=-21766.244 | | E(HARM)=0.000 E(CDIH)=4.864 E(NCS )=0.000 E(NOE )=17.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17234.792 grad(E)=2.643 E(BOND)=557.625 E(ANGL)=231.228 | | E(DIHE)=2249.335 E(IMPR)=61.261 E(VDW )=1409.042 E(ELEC)=-21765.699 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=17.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17246.658 grad(E)=2.808 E(BOND)=554.147 E(ANGL)=228.480 | | E(DIHE)=2249.309 E(IMPR)=61.263 E(VDW )=1405.987 E(ELEC)=-21768.513 | | E(HARM)=0.000 E(CDIH)=5.024 E(NCS )=0.000 E(NOE )=17.645 | | E(COUP)=0.000 E(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 =-17246.689 grad(E)=2.956 E(BOND)=554.088 E(ANGL)=228.408 | | E(DIHE)=2249.310 E(IMPR)=61.656 E(VDW )=1405.829 E(ELEC)=-21768.664 | | E(HARM)=0.000 E(CDIH)=5.037 E(NCS )=0.000 E(NOE )=17.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-17260.219 grad(E)=2.373 E(BOND)=551.755 E(ANGL)=225.978 | | E(DIHE)=2249.437 E(IMPR)=59.454 E(VDW )=1402.397 E(ELEC)=-21771.944 | | E(HARM)=0.000 E(CDIH)=4.955 E(NCS )=0.000 E(NOE )=17.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-17260.478 grad(E)=2.711 E(BOND)=551.824 E(ANGL)=225.881 | | E(DIHE)=2249.469 E(IMPR)=60.211 E(VDW )=1401.884 E(ELEC)=-21772.463 | | E(HARM)=0.000 E(CDIH)=4.945 E(NCS )=0.000 E(NOE )=17.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-17269.167 grad(E)=3.091 E(BOND)=550.954 E(ANGL)=223.569 | | E(DIHE)=2249.743 E(IMPR)=61.920 E(VDW )=1398.498 E(ELEC)=-21776.460 | | E(HARM)=0.000 E(CDIH)=4.704 E(NCS )=0.000 E(NOE )=17.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-17269.750 grad(E)=2.410 E(BOND)=550.745 E(ANGL)=223.784 | | E(DIHE)=2249.681 E(IMPR)=59.941 E(VDW )=1399.141 E(ELEC)=-21775.662 | | E(HARM)=0.000 E(CDIH)=4.745 E(NCS )=0.000 E(NOE )=17.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17280.437 grad(E)=1.733 E(BOND)=550.132 E(ANGL)=221.017 | | E(DIHE)=2249.689 E(IMPR)=58.459 E(VDW )=1396.955 E(ELEC)=-21779.326 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=17.962 | | 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= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-17283.283 grad(E)=2.467 E(BOND)=551.477 E(ANGL)=219.791 | | E(DIHE)=2249.748 E(IMPR)=60.134 E(VDW )=1395.282 E(ELEC)=-21782.408 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=18.051 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17297.207 grad(E)=2.676 E(BOND)=553.182 E(ANGL)=217.658 | | E(DIHE)=2249.703 E(IMPR)=60.792 E(VDW )=1391.670 E(ELEC)=-21793.204 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=18.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17297.219 grad(E)=2.755 E(BOND)=553.324 E(ANGL)=217.674 | | E(DIHE)=2249.704 E(IMPR)=61.023 E(VDW )=1391.577 E(ELEC)=-21793.525 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=18.274 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-17303.475 grad(E)=3.900 E(BOND)=557.390 E(ANGL)=217.921 | | E(DIHE)=2249.299 E(IMPR)=65.913 E(VDW )=1388.485 E(ELEC)=-21805.654 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=18.510 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17306.204 grad(E)=2.316 E(BOND)=555.032 E(ANGL)=217.323 | | E(DIHE)=2249.421 E(IMPR)=60.824 E(VDW )=1389.455 E(ELEC)=-21801.354 | | E(HARM)=0.000 E(CDIH)=4.675 E(NCS )=0.000 E(NOE )=18.420 | | 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= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-17315.212 grad(E)=1.353 E(BOND)=555.652 E(ANGL)=216.233 | | E(DIHE)=2249.089 E(IMPR)=59.127 E(VDW )=1388.121 E(ELEC)=-21806.420 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=18.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17317.119 grad(E)=1.623 E(BOND)=557.728 E(ANGL)=216.219 | | E(DIHE)=2248.874 E(IMPR)=59.830 E(VDW )=1387.329 E(ELEC)=-21810.045 | | E(HARM)=0.000 E(CDIH)=4.400 E(NCS )=0.000 E(NOE )=18.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17323.667 grad(E)=1.344 E(BOND)=556.829 E(ANGL)=214.980 | | E(DIHE)=2248.773 E(IMPR)=58.630 E(VDW )=1386.435 E(ELEC)=-21812.425 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=18.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-17324.005 grad(E)=1.664 E(BOND)=557.045 E(ANGL)=214.929 | | E(DIHE)=2248.756 E(IMPR)=58.971 E(VDW )=1386.221 E(ELEC)=-21813.098 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=18.536 | | 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= 27 ------ stepsize= 0.0003 ----------------------- | Etotal =-17330.780 grad(E)=2.157 E(BOND)=555.527 E(ANGL)=214.342 | | E(DIHE)=2247.656 E(IMPR)=59.724 E(VDW )=1385.453 E(ELEC)=-21816.628 | | E(HARM)=0.000 E(CDIH)=4.671 E(NCS )=0.000 E(NOE )=18.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-17330.782 grad(E)=2.123 E(BOND)=555.528 E(ANGL)=214.334 | | E(DIHE)=2247.673 E(IMPR)=59.648 E(VDW )=1385.462 E(ELEC)=-21816.572 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=18.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17336.843 grad(E)=2.115 E(BOND)=554.176 E(ANGL)=214.562 | | E(DIHE)=2246.988 E(IMPR)=59.880 E(VDW )=1384.990 E(ELEC)=-21820.436 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=18.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-17336.912 grad(E)=1.902 E(BOND)=554.185 E(ANGL)=214.456 | | E(DIHE)=2247.051 E(IMPR)=59.442 E(VDW )=1385.017 E(ELEC)=-21820.067 | | E(HARM)=0.000 E(CDIH)=4.612 E(NCS )=0.000 E(NOE )=18.393 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-17343.107 grad(E)=1.289 E(BOND)=553.143 E(ANGL)=214.261 | | E(DIHE)=2247.020 E(IMPR)=58.394 E(VDW )=1384.767 E(ELEC)=-21823.444 | | E(HARM)=0.000 E(CDIH)=4.474 E(NCS )=0.000 E(NOE )=18.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-17343.563 grad(E)=1.610 E(BOND)=553.264 E(ANGL)=214.443 | | E(DIHE)=2247.021 E(IMPR)=58.943 E(VDW )=1384.735 E(ELEC)=-21824.639 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=18.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-17346.635 grad(E)=2.294 E(BOND)=552.605 E(ANGL)=213.329 | | E(DIHE)=2246.983 E(IMPR)=60.160 E(VDW )=1384.524 E(ELEC)=-21826.771 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=18.094 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= -0.0001 ----------------------- | Etotal =-17347.082 grad(E)=1.638 E(BOND)=552.549 E(ANGL)=213.485 | | E(DIHE)=2246.989 E(IMPR)=58.989 E(VDW )=1384.557 E(ELEC)=-21826.212 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=18.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17351.057 grad(E)=1.271 E(BOND)=551.661 E(ANGL)=212.399 | | E(DIHE)=2246.904 E(IMPR)=58.419 E(VDW )=1384.455 E(ELEC)=-21827.413 | | E(HARM)=0.000 E(CDIH)=4.500 E(NCS )=0.000 E(NOE )=18.018 | | 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= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17351.125 grad(E)=1.440 E(BOND)=551.639 E(ANGL)=212.320 | | E(DIHE)=2246.894 E(IMPR)=58.648 E(VDW )=1384.451 E(ELEC)=-21827.591 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=18.002 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17355.252 grad(E)=1.349 E(BOND)=550.966 E(ANGL)=211.869 | | E(DIHE)=2246.711 E(IMPR)=58.514 E(VDW )=1384.383 E(ELEC)=-21830.146 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=17.925 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0001 ----------------------- | Etotal =-17355.735 grad(E)=1.871 E(BOND)=550.961 E(ANGL)=211.877 | | E(DIHE)=2246.632 E(IMPR)=59.329 E(VDW )=1384.392 E(ELEC)=-21831.362 | | E(HARM)=0.000 E(CDIH)=4.545 E(NCS )=0.000 E(NOE )=17.892 | | 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= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17360.757 grad(E)=1.299 E(BOND)=551.676 E(ANGL)=212.323 | | E(DIHE)=2246.285 E(IMPR)=58.209 E(VDW )=1384.595 E(ELEC)=-21836.346 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=17.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-17360.797 grad(E)=1.415 E(BOND)=551.851 E(ANGL)=212.437 | | E(DIHE)=2246.253 E(IMPR)=58.355 E(VDW )=1384.630 E(ELEC)=-21836.833 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=17.804 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17364.930 grad(E)=1.120 E(BOND)=552.267 E(ANGL)=212.112 | | E(DIHE)=2246.129 E(IMPR)=58.085 E(VDW )=1384.999 E(ELEC)=-21841.064 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=17.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-17365.855 grad(E)=1.646 E(BOND)=553.238 E(ANGL)=212.278 | | E(DIHE)=2246.052 E(IMPR)=58.826 E(VDW )=1385.352 E(ELEC)=-21844.213 | | E(HARM)=0.000 E(CDIH)=4.877 E(NCS )=0.000 E(NOE )=17.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0003 ----------------------- | Etotal =-17368.450 grad(E)=2.199 E(BOND)=555.765 E(ANGL)=212.549 | | E(DIHE)=2246.056 E(IMPR)=60.030 E(VDW )=1386.570 E(ELEC)=-21851.784 | | E(HARM)=0.000 E(CDIH)=4.663 E(NCS )=0.000 E(NOE )=17.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-17369.257 grad(E)=1.380 E(BOND)=554.603 E(ANGL)=212.266 | | E(DIHE)=2246.048 E(IMPR)=58.571 E(VDW )=1386.131 E(ELEC)=-21849.311 | | E(HARM)=0.000 E(CDIH)=4.727 E(NCS )=0.000 E(NOE )=17.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17372.769 grad(E)=0.935 E(BOND)=554.199 E(ANGL)=211.111 | | E(DIHE)=2245.931 E(IMPR)=58.307 E(VDW )=1386.709 E(ELEC)=-21851.250 | | E(HARM)=0.000 E(CDIH)=4.509 E(NCS )=0.000 E(NOE )=17.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17373.723 grad(E)=1.272 E(BOND)=554.550 E(ANGL)=210.573 | | E(DIHE)=2245.851 E(IMPR)=58.825 E(VDW )=1387.274 E(ELEC)=-21852.902 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=17.723 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-17377.229 grad(E)=1.501 E(BOND)=554.814 E(ANGL)=209.335 | | E(DIHE)=2245.806 E(IMPR)=58.602 E(VDW )=1388.547 E(ELEC)=-21856.755 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=17.769 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17377.249 grad(E)=1.395 E(BOND)=554.729 E(ANGL)=209.383 | | E(DIHE)=2245.805 E(IMPR)=58.477 E(VDW )=1388.451 E(ELEC)=-21856.490 | | E(HARM)=0.000 E(CDIH)=4.630 E(NCS )=0.000 E(NOE )=17.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17378.784 grad(E)=2.229 E(BOND)=555.704 E(ANGL)=209.422 | | E(DIHE)=2245.802 E(IMPR)=59.555 E(VDW )=1389.708 E(ELEC)=-21861.674 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=17.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= -0.0001 ----------------------- | Etotal =-17379.502 grad(E)=1.333 E(BOND)=555.163 E(ANGL)=209.276 | | E(DIHE)=2245.798 E(IMPR)=58.266 E(VDW )=1389.230 E(ELEC)=-21859.809 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=17.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17382.351 grad(E)=0.898 E(BOND)=555.243 E(ANGL)=209.608 | | E(DIHE)=2245.703 E(IMPR)=57.760 E(VDW )=1390.014 E(ELEC)=-21863.186 | | E(HARM)=0.000 E(CDIH)=4.631 E(NCS )=0.000 E(NOE )=17.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-17382.840 grad(E)=1.198 E(BOND)=555.623 E(ANGL)=210.043 | | E(DIHE)=2245.660 E(IMPR)=58.097 E(VDW )=1390.538 E(ELEC)=-21865.274 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=17.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0003 ----------------------- | Etotal =-17386.258 grad(E)=1.038 E(BOND)=554.539 E(ANGL)=210.044 | | E(DIHE)=2245.453 E(IMPR)=57.888 E(VDW )=1391.609 E(ELEC)=-21868.200 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=18.039 | | 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= 54 ------ stepsize= 0.0001 ----------------------- | Etotal =-17386.523 grad(E)=1.348 E(BOND)=554.414 E(ANGL)=210.233 | | E(DIHE)=2245.385 E(IMPR)=58.270 E(VDW )=1392.034 E(ELEC)=-21869.267 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=18.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-17388.286 grad(E)=1.889 E(BOND)=552.802 E(ANGL)=209.298 | | E(DIHE)=2245.257 E(IMPR)=59.116 E(VDW )=1393.888 E(ELEC)=-21871.538 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=18.253 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= -0.0001 ----------------------- | Etotal =-17388.943 grad(E)=1.153 E(BOND)=553.124 E(ANGL)=209.460 | | E(DIHE)=2245.293 E(IMPR)=58.003 E(VDW )=1393.225 E(ELEC)=-21870.764 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=18.194 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17391.209 grad(E)=0.814 E(BOND)=552.206 E(ANGL)=208.574 | | E(DIHE)=2245.379 E(IMPR)=57.392 E(VDW )=1394.222 E(ELEC)=-21872.021 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=18.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-17391.404 grad(E)=1.038 E(BOND)=552.039 E(ANGL)=208.354 | | E(DIHE)=2245.417 E(IMPR)=57.483 E(VDW )=1394.629 E(ELEC)=-21872.510 | | E(HARM)=0.000 E(CDIH)=4.911 E(NCS )=0.000 E(NOE )=18.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-17393.144 grad(E)=1.238 E(BOND)=552.174 E(ANGL)=208.547 | | E(DIHE)=2245.342 E(IMPR)=57.549 E(VDW )=1395.859 E(ELEC)=-21875.583 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=18.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-17393.173 grad(E)=1.091 E(BOND)=552.116 E(ANGL)=208.495 | | E(DIHE)=2245.349 E(IMPR)=57.395 E(VDW )=1395.715 E(ELEC)=-21875.233 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=18.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17395.230 grad(E)=0.858 E(BOND)=552.843 E(ANGL)=209.020 | | E(DIHE)=2244.983 E(IMPR)=57.337 E(VDW )=1396.825 E(ELEC)=-21878.984 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=18.319 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17395.286 grad(E)=1.002 E(BOND)=553.064 E(ANGL)=209.180 | | E(DIHE)=2244.913 E(IMPR)=57.510 E(VDW )=1397.048 E(ELEC)=-21879.712 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=18.323 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17397.704 grad(E)=0.762 E(BOND)=553.580 E(ANGL)=208.567 | | E(DIHE)=2244.877 E(IMPR)=57.268 E(VDW )=1398.231 E(ELEC)=-21883.170 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=18.334 | | 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= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17398.052 grad(E)=1.045 E(BOND)=554.153 E(ANGL)=208.429 | | E(DIHE)=2244.867 E(IMPR)=57.546 E(VDW )=1398.912 E(ELEC)=-21885.065 | | E(HARM)=0.000 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=18.342 | | 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= 65 ------ stepsize= 0.0003 ----------------------- | Etotal =-17399.796 grad(E)=1.603 E(BOND)=554.355 E(ANGL)=207.118 | | E(DIHE)=2244.912 E(IMPR)=58.535 E(VDW )=1400.923 E(ELEC)=-21888.845 | | E(HARM)=0.000 E(CDIH)=4.847 E(NCS )=0.000 E(NOE )=18.359 | | 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= 66 ------ stepsize= -0.0001 ----------------------- | Etotal =-17400.072 grad(E)=1.136 E(BOND)=554.145 E(ANGL)=207.355 | | E(DIHE)=2244.893 E(IMPR)=57.830 E(VDW )=1400.362 E(ELEC)=-21887.828 | | E(HARM)=0.000 E(CDIH)=4.819 E(NCS )=0.000 E(NOE )=18.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-17401.482 grad(E)=1.260 E(BOND)=554.604 E(ANGL)=207.062 | | E(DIHE)=2244.784 E(IMPR)=58.414 E(VDW )=1401.824 E(ELEC)=-21891.035 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=18.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-17401.623 grad(E)=0.932 E(BOND)=554.405 E(ANGL)=207.064 | | E(DIHE)=2244.807 E(IMPR)=57.990 E(VDW )=1401.476 E(ELEC)=-21890.294 | | E(HARM)=0.000 E(CDIH)=4.576 E(NCS )=0.000 E(NOE )=18.353 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17403.081 grad(E)=0.722 E(BOND)=554.620 E(ANGL)=207.167 | | E(DIHE)=2244.735 E(IMPR)=57.796 E(VDW )=1402.236 E(ELEC)=-21892.442 | | E(HARM)=0.000 E(CDIH)=4.469 E(NCS )=0.000 E(NOE )=18.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17403.352 grad(E)=1.027 E(BOND)=554.924 E(ANGL)=207.342 | | E(DIHE)=2244.695 E(IMPR)=58.040 E(VDW )=1402.751 E(ELEC)=-21893.846 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=18.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17404.744 grad(E)=1.226 E(BOND)=555.624 E(ANGL)=207.539 | | E(DIHE)=2244.878 E(IMPR)=57.979 E(VDW )=1404.110 E(ELEC)=-21897.827 | | E(HARM)=0.000 E(CDIH)=4.649 E(NCS )=0.000 E(NOE )=18.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-17404.799 grad(E)=1.013 E(BOND)=555.459 E(ANGL)=207.472 | | E(DIHE)=2244.847 E(IMPR)=57.806 E(VDW )=1403.883 E(ELEC)=-21897.181 | | E(HARM)=0.000 E(CDIH)=4.607 E(NCS )=0.000 E(NOE )=18.308 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-17406.583 grad(E)=0.676 E(BOND)=555.964 E(ANGL)=207.572 | | E(DIHE)=2245.150 E(IMPR)=57.097 E(VDW )=1405.118 E(ELEC)=-21900.656 | | E(HARM)=0.000 E(CDIH)=4.904 E(NCS )=0.000 E(NOE )=18.269 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-17406.719 grad(E)=0.845 E(BOND)=556.287 E(ANGL)=207.703 | | E(DIHE)=2245.266 E(IMPR)=57.075 E(VDW )=1405.582 E(ELEC)=-21901.916 | | E(HARM)=0.000 E(CDIH)=5.028 E(NCS )=0.000 E(NOE )=18.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-17408.384 grad(E)=0.759 E(BOND)=555.699 E(ANGL)=207.715 | | E(DIHE)=2245.119 E(IMPR)=57.113 E(VDW )=1406.820 E(ELEC)=-21903.679 | | E(HARM)=0.000 E(CDIH)=4.646 E(NCS )=0.000 E(NOE )=18.183 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17408.490 grad(E)=0.966 E(BOND)=555.634 E(ANGL)=207.805 | | E(DIHE)=2245.075 E(IMPR)=57.311 E(VDW )=1407.233 E(ELEC)=-21904.247 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=18.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17409.588 grad(E)=1.246 E(BOND)=555.096 E(ANGL)=207.912 | | E(DIHE)=2244.784 E(IMPR)=57.841 E(VDW )=1409.028 E(ELEC)=-21906.650 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=18.041 | | 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= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17409.773 grad(E)=0.863 E(BOND)=555.160 E(ANGL)=207.826 | | E(DIHE)=2244.861 E(IMPR)=57.367 E(VDW )=1408.523 E(ELEC)=-21905.990 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=18.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17411.161 grad(E)=0.611 E(BOND)=554.805 E(ANGL)=207.474 | | E(DIHE)=2245.007 E(IMPR)=57.176 E(VDW )=1409.587 E(ELEC)=-21907.871 | | E(HARM)=0.000 E(CDIH)=4.660 E(NCS )=0.000 E(NOE )=18.002 | | 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= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17411.361 grad(E)=0.820 E(BOND)=554.786 E(ANGL)=207.401 | | E(DIHE)=2245.091 E(IMPR)=57.288 E(VDW )=1410.189 E(ELEC)=-21908.903 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=17.964 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17412.180 grad(E)=1.278 E(BOND)=554.899 E(ANGL)=207.572 | | E(DIHE)=2245.100 E(IMPR)=57.845 E(VDW )=1411.825 E(ELEC)=-21912.130 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=17.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-17412.364 grad(E)=0.860 E(BOND)=554.798 E(ANGL)=207.470 | | E(DIHE)=2245.096 E(IMPR)=57.379 E(VDW )=1411.326 E(ELEC)=-21911.163 | | E(HARM)=0.000 E(CDIH)=4.816 E(NCS )=0.000 E(NOE )=17.915 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17413.617 grad(E)=0.593 E(BOND)=554.964 E(ANGL)=207.922 | | E(DIHE)=2244.886 E(IMPR)=57.420 E(VDW )=1412.502 E(ELEC)=-21913.712 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=17.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-17413.700 grad(E)=0.736 E(BOND)=555.114 E(ANGL)=208.134 | | E(DIHE)=2244.819 E(IMPR)=57.584 E(VDW )=1412.900 E(ELEC)=-21914.556 | | E(HARM)=0.000 E(CDIH)=4.436 E(NCS )=0.000 E(NOE )=17.868 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17414.852 grad(E)=0.802 E(BOND)=554.739 E(ANGL)=208.174 | | E(DIHE)=2244.787 E(IMPR)=57.283 E(VDW )=1414.058 E(ELEC)=-21916.184 | | E(HARM)=0.000 E(CDIH)=4.456 E(NCS )=0.000 E(NOE )=17.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17414.890 grad(E)=0.963 E(BOND)=554.703 E(ANGL)=208.216 | | E(DIHE)=2244.782 E(IMPR)=57.342 E(VDW )=1414.315 E(ELEC)=-21916.537 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=17.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-17415.904 grad(E)=0.893 E(BOND)=554.514 E(ANGL)=208.298 | | E(DIHE)=2244.811 E(IMPR)=56.940 E(VDW )=1415.682 E(ELEC)=-21918.568 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=17.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0000 ----------------------- | Etotal =-17415.927 grad(E)=0.768 E(BOND)=554.512 E(ANGL)=208.268 | | E(DIHE)=2244.807 E(IMPR)=56.891 E(VDW )=1415.502 E(ELEC)=-21918.307 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=17.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17416.958 grad(E)=0.536 E(BOND)=554.688 E(ANGL)=208.251 | | E(DIHE)=2244.767 E(IMPR)=56.717 E(VDW )=1416.308 E(ELEC)=-21920.081 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=17.783 | | 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= 90 ------ stepsize= 0.0002 ----------------------- | Etotal =-17417.444 grad(E)=0.724 E(BOND)=555.175 E(ANGL)=208.409 | | E(DIHE)=2244.730 E(IMPR)=56.856 E(VDW )=1417.385 E(ELEC)=-21922.387 | | E(HARM)=0.000 E(CDIH)=4.618 E(NCS )=0.000 E(NOE )=17.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0004 ----------------------- | Etotal =-17418.600 grad(E)=0.888 E(BOND)=556.431 E(ANGL)=208.568 | | E(DIHE)=2244.671 E(IMPR)=57.281 E(VDW )=1419.204 E(ELEC)=-21926.924 | | E(HARM)=0.000 E(CDIH)=4.417 E(NCS )=0.000 E(NOE )=17.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-17418.624 grad(E)=0.771 E(BOND)=556.232 E(ANGL)=208.519 | | E(DIHE)=2244.675 E(IMPR)=57.142 E(VDW )=1418.972 E(ELEC)=-21926.357 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=17.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17419.521 grad(E)=0.972 E(BOND)=557.121 E(ANGL)=208.372 | | E(DIHE)=2244.747 E(IMPR)=57.354 E(VDW )=1420.678 E(ELEC)=-21929.972 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=17.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17419.576 grad(E)=0.770 E(BOND)=556.901 E(ANGL)=208.373 | | E(DIHE)=2244.732 E(IMPR)=57.170 E(VDW )=1420.344 E(ELEC)=-21929.275 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=17.737 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17420.652 grad(E)=0.640 E(BOND)=557.019 E(ANGL)=207.910 | | E(DIHE)=2244.847 E(IMPR)=57.029 E(VDW )=1421.674 E(ELEC)=-21931.418 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=17.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17420.671 grad(E)=0.729 E(BOND)=557.073 E(ANGL)=207.863 | | E(DIHE)=2244.867 E(IMPR)=57.083 E(VDW )=1421.882 E(ELEC)=-21931.747 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=17.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17421.705 grad(E)=0.797 E(BOND)=557.038 E(ANGL)=207.690 | | E(DIHE)=2244.918 E(IMPR)=56.976 E(VDW )=1423.191 E(ELEC)=-21933.748 | | E(HARM)=0.000 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=17.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-17421.708 grad(E)=0.841 E(BOND)=557.048 E(ANGL)=207.689 | | E(DIHE)=2244.922 E(IMPR)=57.003 E(VDW )=1423.266 E(ELEC)=-21933.861 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=17.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17422.751 grad(E)=0.713 E(BOND)=557.254 E(ANGL)=207.677 | | E(DIHE)=2244.832 E(IMPR)=56.947 E(VDW )=1424.666 E(ELEC)=-21936.218 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=17.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17422.751 grad(E)=0.716 E(BOND)=557.256 E(ANGL)=207.677 | | E(DIHE)=2244.831 E(IMPR)=56.950 E(VDW )=1424.674 E(ELEC)=-21936.230 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=17.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17423.774 grad(E)=0.584 E(BOND)=557.365 E(ANGL)=207.513 | | E(DIHE)=2244.775 E(IMPR)=56.933 E(VDW )=1425.859 E(ELEC)=-21938.336 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=17.777 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17423.920 grad(E)=0.813 E(BOND)=557.535 E(ANGL)=207.502 | | E(DIHE)=2244.748 E(IMPR)=57.121 E(VDW )=1426.517 E(ELEC)=-21939.481 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=17.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17424.351 grad(E)=1.261 E(BOND)=557.697 E(ANGL)=207.341 | | E(DIHE)=2244.840 E(IMPR)=57.684 E(VDW )=1428.383 E(ELEC)=-21942.549 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=17.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-17424.637 grad(E)=0.706 E(BOND)=557.569 E(ANGL)=207.362 | | E(DIHE)=2244.803 E(IMPR)=57.135 E(VDW )=1427.653 E(ELEC)=-21941.364 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=17.820 | | 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= 105 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.438 grad(E)=0.472 E(BOND)=557.206 E(ANGL)=207.047 | | E(DIHE)=2244.861 E(IMPR)=57.069 E(VDW )=1428.487 E(ELEC)=-21942.337 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=17.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17425.686 grad(E)=0.631 E(BOND)=557.033 E(ANGL)=206.854 | | E(DIHE)=2244.921 E(IMPR)=57.215 E(VDW )=1429.289 E(ELEC)=-21943.252 | | E(HARM)=0.000 E(CDIH)=4.406 E(NCS )=0.000 E(NOE )=17.846 | | 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= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17426.442 grad(E)=0.830 E(BOND)=556.584 E(ANGL)=206.509 | | E(DIHE)=2244.834 E(IMPR)=57.358 E(VDW )=1430.597 E(ELEC)=-21944.512 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=17.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-17426.449 grad(E)=0.752 E(BOND)=556.609 E(ANGL)=206.530 | | E(DIHE)=2244.841 E(IMPR)=57.298 E(VDW )=1430.477 E(ELEC)=-21944.398 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=17.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17427.313 grad(E)=0.577 E(BOND)=556.655 E(ANGL)=206.543 | | E(DIHE)=2244.873 E(IMPR)=57.041 E(VDW )=1431.692 E(ELEC)=-21946.250 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=17.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-17427.329 grad(E)=0.655 E(BOND)=556.690 E(ANGL)=206.566 | | E(DIHE)=2244.879 E(IMPR)=57.065 E(VDW )=1431.880 E(ELEC)=-21946.534 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=17.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17428.242 grad(E)=0.471 E(BOND)=556.826 E(ANGL)=206.678 | | E(DIHE)=2245.034 E(IMPR)=56.690 E(VDW )=1432.933 E(ELEC)=-21948.560 | | E(HARM)=0.000 E(CDIH)=4.369 E(NCS )=0.000 E(NOE )=17.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-17428.386 grad(E)=0.641 E(BOND)=557.014 E(ANGL)=206.817 | | E(DIHE)=2245.133 E(IMPR)=56.652 E(VDW )=1433.558 E(ELEC)=-21949.741 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=17.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-17429.448 grad(E)=0.695 E(BOND)=557.520 E(ANGL)=206.688 | | E(DIHE)=2245.049 E(IMPR)=56.794 E(VDW )=1435.135 E(ELEC)=-21952.773 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=17.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-17429.451 grad(E)=0.730 E(BOND)=557.561 E(ANGL)=206.691 | | E(DIHE)=2245.045 E(IMPR)=56.825 E(VDW )=1435.216 E(ELEC)=-21952.927 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=17.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0003 ----------------------- | Etotal =-17430.027 grad(E)=1.035 E(BOND)=557.994 E(ANGL)=206.005 | | E(DIHE)=2245.162 E(IMPR)=57.273 E(VDW )=1436.732 E(ELEC)=-21955.310 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=17.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= -0.0001 ----------------------- | Etotal =-17430.180 grad(E)=0.672 E(BOND)=557.806 E(ANGL)=206.183 | | E(DIHE)=2245.123 E(IMPR)=56.900 E(VDW )=1436.250 E(ELEC)=-21954.564 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=17.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17431.007 grad(E)=0.491 E(BOND)=557.775 E(ANGL)=205.590 | | E(DIHE)=2245.233 E(IMPR)=56.870 E(VDW )=1437.082 E(ELEC)=-21955.681 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=17.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17431.113 grad(E)=0.657 E(BOND)=557.854 E(ANGL)=205.352 | | E(DIHE)=2245.293 E(IMPR)=56.994 E(VDW )=1437.511 E(ELEC)=-21956.244 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=17.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0003 ----------------------- | Etotal =-17431.606 grad(E)=1.034 E(BOND)=557.982 E(ANGL)=205.359 | | E(DIHE)=2245.284 E(IMPR)=57.444 E(VDW )=1438.664 E(ELEC)=-21958.398 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=17.644 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-17431.729 grad(E)=0.686 E(BOND)=557.900 E(ANGL)=205.328 | | E(DIHE)=2245.286 E(IMPR)=57.110 E(VDW )=1438.304 E(ELEC)=-21957.736 | | E(HARM)=0.000 E(CDIH)=4.422 E(NCS )=0.000 E(NOE )=17.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17432.530 grad(E)=0.498 E(BOND)=557.946 E(ANGL)=205.703 | | E(DIHE)=2245.337 E(IMPR)=56.921 E(VDW )=1439.045 E(ELEC)=-21959.477 | | E(HARM)=0.000 E(CDIH)=4.376 E(NCS )=0.000 E(NOE )=17.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17432.610 grad(E)=0.648 E(BOND)=558.039 E(ANGL)=205.916 | | E(DIHE)=2245.361 E(IMPR)=56.966 E(VDW )=1439.368 E(ELEC)=-21960.223 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=17.604 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17433.304 grad(E)=0.843 E(BOND)=558.200 E(ANGL)=206.220 | | E(DIHE)=2245.370 E(IMPR)=57.060 E(VDW )=1440.254 E(ELEC)=-21962.326 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=17.559 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17433.314 grad(E)=0.751 E(BOND)=558.168 E(ANGL)=206.177 | | E(DIHE)=2245.368 E(IMPR)=56.995 E(VDW )=1440.159 E(ELEC)=-21962.106 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=17.563 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.095 grad(E)=0.556 E(BOND)=558.197 E(ANGL)=206.095 | | E(DIHE)=2245.314 E(IMPR)=57.035 E(VDW )=1440.963 E(ELEC)=-21963.618 | | E(HARM)=0.000 E(CDIH)=4.391 E(NCS )=0.000 E(NOE )=17.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-17434.104 grad(E)=0.617 E(BOND)=558.220 E(ANGL)=206.097 | | E(DIHE)=2245.308 E(IMPR)=57.089 E(VDW )=1441.063 E(ELEC)=-21963.801 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=17.525 | | 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= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-17434.836 grad(E)=0.410 E(BOND)=557.753 E(ANGL)=205.774 | | E(DIHE)=2245.330 E(IMPR)=56.996 E(VDW )=1441.677 E(ELEC)=-21964.286 | | E(HARM)=0.000 E(CDIH)=4.408 E(NCS )=0.000 E(NOE )=17.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-17434.954 grad(E)=0.542 E(BOND)=557.568 E(ANGL)=205.643 | | E(DIHE)=2245.350 E(IMPR)=57.086 E(VDW )=1442.048 E(ELEC)=-21964.569 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=17.503 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-17435.727 grad(E)=0.526 E(BOND)=556.944 E(ANGL)=205.697 | | E(DIHE)=2245.153 E(IMPR)=57.160 E(VDW )=1442.888 E(ELEC)=-21965.447 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=17.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0001 ----------------------- | Etotal =-17435.753 grad(E)=0.631 E(BOND)=556.853 E(ANGL)=205.738 | | E(DIHE)=2245.111 E(IMPR)=57.237 E(VDW )=1443.077 E(ELEC)=-21965.639 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=17.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0003 ----------------------- | Etotal =-17436.206 grad(E)=0.922 E(BOND)=556.748 E(ANGL)=206.018 | | E(DIHE)=2245.097 E(IMPR)=57.320 E(VDW )=1444.119 E(ELEC)=-21967.462 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=17.538 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17436.311 grad(E)=0.614 E(BOND)=556.741 E(ANGL)=205.907 | | E(DIHE)=2245.100 E(IMPR)=57.125 E(VDW )=1443.800 E(ELEC)=-21966.912 | | E(HARM)=0.000 E(CDIH)=4.401 E(NCS )=0.000 E(NOE )=17.528 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-17437.036 grad(E)=0.450 E(BOND)=556.978 E(ANGL)=206.013 | | E(DIHE)=2245.196 E(IMPR)=56.884 E(VDW )=1444.474 E(ELEC)=-21968.602 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=17.562 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17437.154 grad(E)=0.619 E(BOND)=557.222 E(ANGL)=206.143 | | E(DIHE)=2245.256 E(IMPR)=56.868 E(VDW )=1444.884 E(ELEC)=-21969.608 | | E(HARM)=0.000 E(CDIH)=4.497 E(NCS )=0.000 E(NOE )=17.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-17437.506 grad(E)=1.104 E(BOND)=557.464 E(ANGL)=205.989 | | E(DIHE)=2245.337 E(IMPR)=57.140 E(VDW )=1445.934 E(ELEC)=-21971.401 | | E(HARM)=0.000 E(CDIH)=4.415 E(NCS )=0.000 E(NOE )=17.615 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17437.687 grad(E)=0.659 E(BOND)=557.327 E(ANGL)=206.017 | | E(DIHE)=2245.306 E(IMPR)=56.815 E(VDW )=1445.542 E(ELEC)=-21970.743 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=17.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17438.387 grad(E)=0.450 E(BOND)=557.255 E(ANGL)=205.666 | | E(DIHE)=2245.370 E(IMPR)=56.598 E(VDW )=1446.250 E(ELEC)=-21971.471 | | E(HARM)=0.000 E(CDIH)=4.340 E(NCS )=0.000 E(NOE )=17.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17438.463 grad(E)=0.582 E(BOND)=557.297 E(ANGL)=205.554 | | E(DIHE)=2245.401 E(IMPR)=56.606 E(VDW )=1446.579 E(ELEC)=-21971.801 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=17.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.011 grad(E)=0.721 E(BOND)=557.604 E(ANGL)=205.232 | | E(DIHE)=2245.495 E(IMPR)=56.670 E(VDW )=1447.334 E(ELEC)=-21973.261 | | E(HARM)=0.000 E(CDIH)=4.317 E(NCS )=0.000 E(NOE )=17.598 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-17439.016 grad(E)=0.656 E(BOND)=557.568 E(ANGL)=205.253 | | E(DIHE)=2245.487 E(IMPR)=56.630 E(VDW )=1447.268 E(ELEC)=-21973.135 | | E(HARM)=0.000 E(CDIH)=4.315 E(NCS )=0.000 E(NOE )=17.599 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17439.649 grad(E)=0.446 E(BOND)=558.037 E(ANGL)=205.083 | | E(DIHE)=2245.516 E(IMPR)=56.581 E(VDW )=1447.966 E(ELEC)=-21974.828 | | E(HARM)=0.000 E(CDIH)=4.405 E(NCS )=0.000 E(NOE )=17.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17439.662 grad(E)=0.509 E(BOND)=558.142 E(ANGL)=205.069 | | E(DIHE)=2245.522 E(IMPR)=56.622 E(VDW )=1448.086 E(ELEC)=-21975.113 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=17.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17440.186 grad(E)=0.401 E(BOND)=558.484 E(ANGL)=205.194 | | E(DIHE)=2245.524 E(IMPR)=56.597 E(VDW )=1448.567 E(ELEC)=-21976.531 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=17.583 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-17440.258 grad(E)=0.552 E(BOND)=558.719 E(ANGL)=205.296 | | E(DIHE)=2245.526 E(IMPR)=56.696 E(VDW )=1448.828 E(ELEC)=-21977.286 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=17.580 | | 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= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-17440.759 grad(E)=0.686 E(BOND)=558.967 E(ANGL)=205.484 | | E(DIHE)=2245.593 E(IMPR)=56.681 E(VDW )=1449.590 E(ELEC)=-21978.964 | | E(HARM)=0.000 E(CDIH)=4.336 E(NCS )=0.000 E(NOE )=17.554 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17440.772 grad(E)=0.587 E(BOND)=558.915 E(ANGL)=205.447 | | E(DIHE)=2245.583 E(IMPR)=56.634 E(VDW )=1449.484 E(ELEC)=-21978.735 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=17.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.335 grad(E)=0.475 E(BOND)=558.606 E(ANGL)=205.277 | | E(DIHE)=2245.613 E(IMPR)=56.521 E(VDW )=1450.108 E(ELEC)=-21979.379 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=17.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0000 ----------------------- | Etotal =-17441.340 grad(E)=0.521 E(BOND)=558.585 E(ANGL)=205.267 | | E(DIHE)=2245.617 E(IMPR)=56.541 E(VDW )=1450.174 E(ELEC)=-21979.445 | | E(HARM)=0.000 E(CDIH)=4.395 E(NCS )=0.000 E(NOE )=17.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-17441.959 grad(E)=0.370 E(BOND)=558.326 E(ANGL)=205.138 | | E(DIHE)=2245.674 E(IMPR)=56.390 E(VDW )=1450.680 E(ELEC)=-21980.120 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=17.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-17442.066 grad(E)=0.504 E(BOND)=558.256 E(ANGL)=205.116 | | E(DIHE)=2245.712 E(IMPR)=56.409 E(VDW )=1451.005 E(ELEC)=-21980.540 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=17.492 | | 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= 151 ------ stepsize= 0.0004 ----------------------- | Etotal =-17442.615 grad(E)=0.697 E(BOND)=558.466 E(ANGL)=205.432 | | E(DIHE)=2245.871 E(IMPR)=56.550 E(VDW )=1451.684 E(ELEC)=-21982.428 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=17.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-17442.636 grad(E)=0.578 E(BOND)=558.406 E(ANGL)=205.364 | | E(DIHE)=2245.844 E(IMPR)=56.465 E(VDW )=1451.571 E(ELEC)=-21982.122 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=17.470 | | E(COUP)=0.000 E(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 =-17443.091 grad(E)=0.617 E(BOND)=558.643 E(ANGL)=205.552 | | E(DIHE)=2245.842 E(IMPR)=56.649 E(VDW )=1452.209 E(ELEC)=-21983.735 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=17.456 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.110 grad(E)=0.504 E(BOND)=558.583 E(ANGL)=205.508 | | E(DIHE)=2245.842 E(IMPR)=56.559 E(VDW )=1452.100 E(ELEC)=-21983.465 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=17.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.557 grad(E)=0.445 E(BOND)=558.387 E(ANGL)=205.309 | | E(DIHE)=2245.925 E(IMPR)=56.541 E(VDW )=1452.468 E(ELEC)=-21984.024 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=17.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17443.584 grad(E)=0.561 E(BOND)=558.353 E(ANGL)=205.263 | | E(DIHE)=2245.951 E(IMPR)=56.601 E(VDW )=1452.583 E(ELEC)=-21984.196 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=17.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17443.973 grad(E)=0.611 E(BOND)=558.025 E(ANGL)=204.934 | | E(DIHE)=2246.029 E(IMPR)=56.633 E(VDW )=1453.054 E(ELEC)=-21984.604 | | E(HARM)=0.000 E(CDIH)=4.466 E(NCS )=0.000 E(NOE )=17.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17443.985 grad(E)=0.512 E(BOND)=558.062 E(ANGL)=204.975 | | E(DIHE)=2246.017 E(IMPR)=56.580 E(VDW )=1452.982 E(ELEC)=-21984.543 | | E(HARM)=0.000 E(CDIH)=4.455 E(NCS )=0.000 E(NOE )=17.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17444.446 grad(E)=0.360 E(BOND)=557.941 E(ANGL)=204.817 | | E(DIHE)=2245.930 E(IMPR)=56.630 E(VDW )=1453.290 E(ELEC)=-21984.973 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=17.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-17444.523 grad(E)=0.489 E(BOND)=557.924 E(ANGL)=204.754 | | E(DIHE)=2245.879 E(IMPR)=56.765 E(VDW )=1453.483 E(ELEC)=-21985.234 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17444.946 grad(E)=0.620 E(BOND)=558.254 E(ANGL)=204.771 | | E(DIHE)=2245.899 E(IMPR)=56.801 E(VDW )=1454.035 E(ELEC)=-21986.603 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=17.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0000 ----------------------- | Etotal =-17444.954 grad(E)=0.542 E(BOND)=558.201 E(ANGL)=204.761 | | E(DIHE)=2245.896 E(IMPR)=56.760 E(VDW )=1453.967 E(ELEC)=-21986.438 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=17.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 653634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.347 grad(E)=0.500 E(BOND)=558.678 E(ANGL)=204.848 | | E(DIHE)=2245.948 E(IMPR)=56.737 E(VDW )=1454.449 E(ELEC)=-21987.963 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=17.610 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17445.350 grad(E)=0.457 E(BOND)=558.632 E(ANGL)=204.836 | | E(DIHE)=2245.944 E(IMPR)=56.716 E(VDW )=1454.409 E(ELEC)=-21987.838 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=17.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.763 grad(E)=0.312 E(BOND)=558.778 E(ANGL)=204.796 | | E(DIHE)=2245.941 E(IMPR)=56.637 E(VDW )=1454.696 E(ELEC)=-21988.610 | | E(HARM)=0.000 E(CDIH)=4.384 E(NCS )=0.000 E(NOE )=17.616 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0002 ----------------------- | Etotal =-17445.874 grad(E)=0.425 E(BOND)=558.977 E(ANGL)=204.808 | | E(DIHE)=2245.941 E(IMPR)=56.676 E(VDW )=1454.947 E(ELEC)=-21989.267 | | E(HARM)=0.000 E(CDIH)=4.421 E(NCS )=0.000 E(NOE )=17.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-17446.338 grad(E)=0.513 E(BOND)=558.817 E(ANGL)=204.489 | | E(DIHE)=2245.883 E(IMPR)=56.709 E(VDW )=1455.313 E(ELEC)=-21989.489 | | E(HARM)=0.000 E(CDIH)=4.312 E(NCS )=0.000 E(NOE )=17.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0000 ----------------------- | Etotal =-17446.339 grad(E)=0.526 E(BOND)=558.816 E(ANGL)=204.484 | | E(DIHE)=2245.882 E(IMPR)=56.716 E(VDW )=1455.322 E(ELEC)=-21989.494 | | E(HARM)=0.000 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=17.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17446.661 grad(E)=0.606 E(BOND)=558.882 E(ANGL)=204.340 | | E(DIHE)=2245.846 E(IMPR)=56.721 E(VDW )=1455.696 E(ELEC)=-21990.023 | | E(HARM)=0.000 E(CDIH)=4.246 E(NCS )=0.000 E(NOE )=17.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17446.694 grad(E)=0.449 E(BOND)=558.846 E(ANGL)=204.360 | | E(DIHE)=2245.854 E(IMPR)=56.649 E(VDW )=1455.607 E(ELEC)=-21989.900 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=17.629 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.084 grad(E)=0.326 E(BOND)=558.875 E(ANGL)=204.354 | | E(DIHE)=2245.906 E(IMPR)=56.488 E(VDW )=1455.811 E(ELEC)=-21990.467 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=17.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.197 grad(E)=0.472 E(BOND)=558.982 E(ANGL)=204.400 | | E(DIHE)=2245.956 E(IMPR)=56.434 E(VDW )=1456.000 E(ELEC)=-21990.976 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=17.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-17447.394 grad(E)=0.870 E(BOND)=559.302 E(ANGL)=204.782 | | E(DIHE)=2245.983 E(IMPR)=56.609 E(VDW )=1456.374 E(ELEC)=-21992.417 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=17.654 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= -0.0001 ----------------------- | Etotal =-17447.510 grad(E)=0.512 E(BOND)=559.154 E(ANGL)=204.620 | | E(DIHE)=2245.972 E(IMPR)=56.404 E(VDW )=1456.230 E(ELEC)=-21991.874 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=17.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17447.920 grad(E)=0.358 E(BOND)=559.177 E(ANGL)=204.788 | | E(DIHE)=2245.893 E(IMPR)=56.448 E(VDW )=1456.434 E(ELEC)=-21992.576 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=17.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17447.965 grad(E)=0.465 E(BOND)=559.229 E(ANGL)=204.892 | | E(DIHE)=2245.857 E(IMPR)=56.534 E(VDW )=1456.530 E(ELEC)=-21992.895 | | E(HARM)=0.000 E(CDIH)=4.225 E(NCS )=0.000 E(NOE )=17.663 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.287 grad(E)=0.551 E(BOND)=558.802 E(ANGL)=204.679 | | E(DIHE)=2245.888 E(IMPR)=56.595 E(VDW )=1456.777 E(ELEC)=-21992.960 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=17.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.294 grad(E)=0.477 E(BOND)=558.848 E(ANGL)=204.700 | | E(DIHE)=2245.883 E(IMPR)=56.555 E(VDW )=1456.744 E(ELEC)=-21992.952 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=17.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17448.660 grad(E)=0.373 E(BOND)=558.408 E(ANGL)=204.442 | | E(DIHE)=2246.079 E(IMPR)=56.342 E(VDW )=1456.977 E(ELEC)=-21992.908 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=17.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17448.664 grad(E)=0.414 E(BOND)=558.365 E(ANGL)=204.416 | | E(DIHE)=2246.103 E(IMPR)=56.336 E(VDW )=1457.006 E(ELEC)=-21992.903 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=17.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.024 grad(E)=0.329 E(BOND)=558.309 E(ANGL)=204.487 | | E(DIHE)=2246.078 E(IMPR)=56.279 E(VDW )=1457.191 E(ELEC)=-21993.298 | | E(HARM)=0.000 E(CDIH)=4.298 E(NCS )=0.000 E(NOE )=17.631 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-17449.055 grad(E)=0.426 E(BOND)=558.317 E(ANGL)=204.532 | | E(DIHE)=2246.070 E(IMPR)=56.312 E(VDW )=1457.264 E(ELEC)=-21993.449 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=17.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17449.324 grad(E)=0.633 E(BOND)=558.763 E(ANGL)=204.884 | | E(DIHE)=2245.954 E(IMPR)=56.402 E(VDW )=1457.426 E(ELEC)=-21994.560 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=17.594 | | 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= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17449.353 grad(E)=0.473 E(BOND)=558.639 E(ANGL)=204.789 | | E(DIHE)=2245.981 E(IMPR)=56.323 E(VDW )=1457.386 E(ELEC)=-21994.299 | | E(HARM)=0.000 E(CDIH)=4.227 E(NCS )=0.000 E(NOE )=17.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17449.698 grad(E)=0.339 E(BOND)=559.098 E(ANGL)=205.029 | | E(DIHE)=2245.968 E(IMPR)=56.156 E(VDW )=1457.491 E(ELEC)=-21995.270 | | E(HARM)=0.000 E(CDIH)=4.255 E(NCS )=0.000 E(NOE )=17.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17449.707 grad(E)=0.391 E(BOND)=559.198 E(ANGL)=205.082 | | E(DIHE)=2245.966 E(IMPR)=56.155 E(VDW )=1457.511 E(ELEC)=-21995.453 | | E(HARM)=0.000 E(CDIH)=4.261 E(NCS )=0.000 E(NOE )=17.572 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.055 grad(E)=0.290 E(BOND)=559.130 E(ANGL)=204.910 | | E(DIHE)=2245.917 E(IMPR)=56.119 E(VDW )=1457.611 E(ELEC)=-21995.621 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=17.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.130 grad(E)=0.411 E(BOND)=559.138 E(ANGL)=204.822 | | E(DIHE)=2245.883 E(IMPR)=56.161 E(VDW )=1457.687 E(ELEC)=-21995.742 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=17.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17450.351 grad(E)=0.722 E(BOND)=558.988 E(ANGL)=204.713 | | E(DIHE)=2245.805 E(IMPR)=56.475 E(VDW )=1457.812 E(ELEC)=-21995.905 | | E(HARM)=0.000 E(CDIH)=4.249 E(NCS )=0.000 E(NOE )=17.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17450.416 grad(E)=0.472 E(BOND)=559.012 E(ANGL)=204.731 | | E(DIHE)=2245.829 E(IMPR)=56.285 E(VDW )=1457.770 E(ELEC)=-21995.853 | | E(HARM)=0.000 E(CDIH)=4.290 E(NCS )=0.000 E(NOE )=17.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17450.731 grad(E)=0.386 E(BOND)=559.070 E(ANGL)=204.814 | | E(DIHE)=2245.887 E(IMPR)=56.306 E(VDW )=1457.767 E(ELEC)=-21996.284 | | E(HARM)=0.000 E(CDIH)=4.202 E(NCS )=0.000 E(NOE )=17.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17450.734 grad(E)=0.425 E(BOND)=559.084 E(ANGL)=204.828 | | E(DIHE)=2245.894 E(IMPR)=56.327 E(VDW )=1457.767 E(ELEC)=-21996.332 | | E(HARM)=0.000 E(CDIH)=4.193 E(NCS )=0.000 E(NOE )=17.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.023 grad(E)=0.396 E(BOND)=559.342 E(ANGL)=204.918 | | E(DIHE)=2246.016 E(IMPR)=56.235 E(VDW )=1457.774 E(ELEC)=-21997.062 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=17.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.027 grad(E)=0.445 E(BOND)=559.384 E(ANGL)=204.935 | | E(DIHE)=2246.033 E(IMPR)=56.244 E(VDW )=1457.776 E(ELEC)=-21997.160 | | E(HARM)=0.000 E(CDIH)=4.263 E(NCS )=0.000 E(NOE )=17.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.323 grad(E)=0.364 E(BOND)=559.663 E(ANGL)=205.007 | | E(DIHE)=2246.078 E(IMPR)=56.154 E(VDW )=1457.790 E(ELEC)=-21997.869 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=17.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-17451.323 grad(E)=0.368 E(BOND)=559.668 E(ANGL)=205.009 | | E(DIHE)=2246.078 E(IMPR)=56.155 E(VDW )=1457.791 E(ELEC)=-21997.877 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=17.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17451.612 grad(E)=0.274 E(BOND)=559.503 E(ANGL)=205.022 | | E(DIHE)=2246.049 E(IMPR)=56.160 E(VDW )=1457.781 E(ELEC)=-21997.880 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=17.492 | | 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= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17451.673 grad(E)=0.388 E(BOND)=559.431 E(ANGL)=205.062 | | E(DIHE)=2246.030 E(IMPR)=56.221 E(VDW )=1457.777 E(ELEC)=-21997.881 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=17.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17451.848 grad(E)=0.669 E(BOND)=559.106 E(ANGL)=204.984 | | E(DIHE)=2245.969 E(IMPR)=56.477 E(VDW )=1457.673 E(ELEC)=-21997.751 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=17.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17451.906 grad(E)=0.430 E(BOND)=559.194 E(ANGL)=204.997 | | E(DIHE)=2245.989 E(IMPR)=56.313 E(VDW )=1457.706 E(ELEC)=-21997.795 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=17.503 | | 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 | ------------------------------------------------------------------------------- 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. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.726 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.276 E(NOE)= 3.819 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 40 ========== set-i-atoms 30 GLU HA set-j-atoms 31 TYR HN R= 3.331 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.121 E(NOE)= 0.729 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.118 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.138 E(NOE)= 0.947 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.152 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.112 E(NOE)= 0.632 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.724 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.114 E(NOE)= 0.645 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.585 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.135 E(NOE)= 0.908 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.507 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.147 E(NOE)= 1.078 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.483 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.133 E(NOE)= 0.883 ========== spectrum 1 restraint 582 ========== set-i-atoms 67 TRP HN set-j-atoms 70 PHE HN R= 4.758 NOE= 0.00 (- 0.00/+ 4.63) Delta= -0.128 E(NOE)= 0.817 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.408 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.178 E(NOE)= 1.590 ========== spectrum 1 restraint 628 ========== set-i-atoms 77 GLU HB2 set-j-atoms 78 ASP HN R= 3.691 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.111 E(NOE)= 0.615 ========== spectrum 1 restraint 647 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.066 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.726 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.276 E(NOE)= 3.819 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 12 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 12 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 12.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.167886E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 0 RMS deviation= 0.698 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.698188 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 11 CA | 11 CB ) 1.582 1.530 0.052 0.672 250.000 ( 12 C | 13 N ) 1.276 1.329 -0.053 0.695 250.000 ( 56 C | 57 N ) 1.267 1.329 -0.062 0.963 250.000 ( 76 C | 77 N ) 1.277 1.329 -0.052 0.675 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 4 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186137E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 4.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 11 CE | 11 NZ | 11 HZ1 ) 115.286 109.469 5.817 0.515 50.000 ( 19 CB | 19 OG | 19 HG ) 103.979 109.497 -5.517 0.464 50.000 ( 40 N | 40 CA | 40 C ) 105.945 111.140 -5.195 2.055 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.534 120.002 -5.467 0.455 50.000 ( 50 HN | 50 N | 50 CA ) 113.439 119.237 -5.798 0.512 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.433 124.504 -5.071 0.392 50.000 ( 63 N | 63 CA | 63 C ) 104.269 111.140 -6.870 3.595 250.000 ( 76 HN | 76 N | 76 CA ) 126.115 119.237 6.878 0.721 50.000 ( 76 N | 76 CA | 76 HA ) 102.260 108.051 -5.791 0.511 50.000 ( 76 N | 76 CA | 76 C ) 116.602 111.140 5.462 2.272 250.000 ( 76 HA | 76 CA | 76 C ) 103.347 108.991 -5.645 0.485 50.000 ( 75 C | 76 N | 76 HN ) 110.483 119.249 -8.765 1.170 50.000 ( 88 N | 88 CA | 88 CB ) 115.695 110.476 5.219 2.074 250.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.473 120.002 -5.529 0.466 50.000 ( 89 HN | 89 N | 89 CA ) 112.397 119.237 -6.840 0.713 50.000 ( 88 C | 89 N | 89 HN ) 125.616 119.249 6.367 0.617 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.576 120.002 -5.426 0.448 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.497 120.002 -5.504 0.461 50.000 ( 98 N | 98 CA | 98 C ) 106.899 112.500 -5.601 2.389 250.000 ( 99 CD2 | 99 NE2 | 99 HE2 ) 120.067 125.505 -5.439 0.451 50.000 ( 99 HE2 | 99 NE2 | 99 CE1 ) 120.097 125.190 -5.093 0.395 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 21 RMS deviation= 1.045 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.04534 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 21.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) -173.620 180.000 -6.380 1.240 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.877 180.000 -6.123 1.142 100.000 0 ( 15 CA | 15 C | 16 N | 16 CA ) 174.313 180.000 5.687 0.985 100.000 0 ( 17 CA | 17 C | 18 N | 18 CA ) -173.892 180.000 -6.108 1.136 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.186 180.000 7.814 1.860 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 173.568 180.000 6.432 1.260 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -165.591 180.000 -14.409 6.324 100.000 0 ( 79 CA | 79 C | 80 N | 80 CA ) 174.945 180.000 5.055 0.778 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.654 180.000 6.346 1.227 100.000 0 ( 97 CA | 97 C | 98 N | 98 CA ) -172.178 180.000 -7.822 1.864 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 10 RMS deviation= 1.255 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.25542 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 10.0000 (real) X-PLOR> X-PLOR> if ($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 4854 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4854 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 176917 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3442.574 grad(E)=2.725 E(BOND)=51.334 E(ANGL)=164.841 | | E(DIHE)=449.198 E(IMPR)=56.313 E(VDW )=-500.713 E(ELEC)=-3685.237 | | E(HARM)=0.000 E(CDIH)=4.187 E(NCS )=0.000 E(NOE )=17.503 | | 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 | ------------------------------------------------------------------------------- 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 4854 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_2.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= 4854 current= 0 HEAP: maximum use= 2465696 current use= 822672 X-PLOR: total CPU time= 915.8100 s X-PLOR: entry time at 00:04:33 27-Dec-04 X-PLOR: exit time at 00:19:49 27-Dec-04