XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 28-Dec-04 09:06:26 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_7.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_7.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_7.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_7.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/9a/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:53 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/9a/analyzed_input/analyzed_7.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 349.271 COOR>REMARK E-NOE_restraints: 26.0566 COOR>REMARK E-CDIH_restraints: 5.22102 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.001406E-02 COOR>REMARK RMS-CDIH_restraints: 0.771443 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 3 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:28-Dec-04 08:58:06 created by user: COOR>ATOM 1 HA MET 1 2.074 -1.002 -1.646 1.00 0.00 COOR>ATOM 2 CB MET 1 1.399 0.940 -2.246 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 2.2 $ X-PLOR>!$Date: 2002/07/23 16:19:27 $ X-PLOR>!$RCSfile: generate_water.cns,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 43.879000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -2.640000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 6.301000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -28.608000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 5.246000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.536000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1707(MAXA= 36000) NBOND= 1721(MAXB= 36000) NTHETA= 3074(MAXT= 36000) NGRP= 114(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= 2355(MAXA= 36000) NBOND= 2153(MAXB= 36000) NTHETA= 3290(MAXT= 36000) NGRP= 330(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= 1716(MAXA= 36000) NBOND= 1727(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 117(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= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(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= 1716(MAXA= 36000) NBOND= 1727(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 117(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= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(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= 1716(MAXA= 36000) NBOND= 1727(MAXB= 36000) NTHETA= 3077(MAXT= 36000) NGRP= 117(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= 2364(MAXA= 36000) NBOND= 2159(MAXB= 36000) NTHETA= 3293(MAXT= 36000) NGRP= 333(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= 1839(MAXA= 36000) NBOND= 1809(MAXB= 36000) NTHETA= 3118(MAXT= 36000) NGRP= 158(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= 2487(MAXA= 36000) NBOND= 2241(MAXB= 36000) NTHETA= 3334(MAXT= 36000) NGRP= 374(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= 1935(MAXA= 36000) NBOND= 1873(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 190(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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 1935(MAXA= 36000) NBOND= 1873(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 190(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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 1935(MAXA= 36000) NBOND= 1873(MAXB= 36000) NTHETA= 3150(MAXT= 36000) NGRP= 190(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= 2583(MAXA= 36000) NBOND= 2305(MAXB= 36000) NTHETA= 3366(MAXT= 36000) NGRP= 406(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= 2001(MAXA= 36000) NBOND= 1917(MAXB= 36000) NTHETA= 3172(MAXT= 36000) NGRP= 212(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= 2649(MAXA= 36000) NBOND= 2349(MAXB= 36000) NTHETA= 3388(MAXT= 36000) NGRP= 428(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= 2100(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 245(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(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= 2100(MAXA= 36000) NBOND= 1983(MAXB= 36000) NTHETA= 3205(MAXT= 36000) NGRP= 245(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= 2748(MAXA= 36000) NBOND= 2415(MAXB= 36000) NTHETA= 3421(MAXT= 36000) NGRP= 461(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= 2124(MAXA= 36000) NBOND= 1999(MAXB= 36000) NTHETA= 3213(MAXT= 36000) NGRP= 253(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= 2772(MAXA= 36000) NBOND= 2431(MAXB= 36000) NTHETA= 3429(MAXT= 36000) NGRP= 469(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= 2340(MAXA= 36000) NBOND= 2143(MAXB= 36000) NTHETA= 3285(MAXT= 36000) NGRP= 325(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= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(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= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(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= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(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= 2481(MAXA= 36000) NBOND= 2237(MAXB= 36000) NTHETA= 3332(MAXT= 36000) NGRP= 372(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= 3129(MAXA= 36000) NBOND= 2669(MAXB= 36000) NTHETA= 3548(MAXT= 36000) NGRP= 588(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= 2640(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 425(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= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(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= 2709(MAXA= 36000) NBOND= 2389(MAXB= 36000) NTHETA= 3408(MAXT= 36000) NGRP= 448(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= 3357(MAXA= 36000) NBOND= 2821(MAXB= 36000) NTHETA= 3624(MAXT= 36000) NGRP= 664(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= 2940(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 525(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2940(MAXA= 36000) NBOND= 2543(MAXB= 36000) NTHETA= 3485(MAXT= 36000) NGRP= 525(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= 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) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3030(MAXA= 36000) NBOND= 2603(MAXB= 36000) NTHETA= 3515(MAXT= 36000) NGRP= 555(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= 3678(MAXA= 36000) NBOND= 3035(MAXB= 36000) NTHETA= 3731(MAXT= 36000) NGRP= 771(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= 3216(MAXA= 36000) NBOND= 2727(MAXB= 36000) NTHETA= 3577(MAXT= 36000) NGRP= 617(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= 3864(MAXA= 36000) NBOND= 3159(MAXB= 36000) NTHETA= 3793(MAXT= 36000) NGRP= 833(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 3975(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 870(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= 3327(MAXA= 36000) NBOND= 2801(MAXB= 36000) NTHETA= 3614(MAXT= 36000) NGRP= 654(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= 3975(MAXA= 36000) NBOND= 3233(MAXB= 36000) NTHETA= 3830(MAXT= 36000) NGRP= 870(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= 3363(MAXA= 36000) NBOND= 2825(MAXB= 36000) NTHETA= 3626(MAXT= 36000) NGRP= 666(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= 4011(MAXA= 36000) NBOND= 3257(MAXB= 36000) NTHETA= 3842(MAXT= 36000) NGRP= 882(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= 3531(MAXA= 36000) NBOND= 2937(MAXB= 36000) NTHETA= 3682(MAXT= 36000) NGRP= 722(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= 4179(MAXA= 36000) NBOND= 3369(MAXB= 36000) NTHETA= 3898(MAXT= 36000) NGRP= 938(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4263(MAXA= 36000) NBOND= 3425(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 966(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4263(MAXA= 36000) NBOND= 3425(MAXB= 36000) NTHETA= 3926(MAXT= 36000) NGRP= 966(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= 3825(MAXA= 36000) NBOND= 3133(MAXB= 36000) NTHETA= 3780(MAXT= 36000) NGRP= 820(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= 4473(MAXA= 36000) NBOND= 3565(MAXB= 36000) NTHETA= 3996(MAXT= 36000) NGRP= 1036(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3909(MAXA= 36000) NBOND= 3189(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 848(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= 4557(MAXA= 36000) NBOND= 3621(MAXB= 36000) NTHETA= 4024(MAXT= 36000) NGRP= 1064(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= 4104(MAXA= 36000) NBOND= 3319(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 913(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= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(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= 4104(MAXA= 36000) NBOND= 3319(MAXB= 36000) NTHETA= 3873(MAXT= 36000) NGRP= 913(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= 4752(MAXA= 36000) NBOND= 3751(MAXB= 36000) NTHETA= 4089(MAXT= 36000) NGRP= 1129(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= 4254(MAXA= 36000) NBOND= 3419(MAXB= 36000) NTHETA= 3923(MAXT= 36000) NGRP= 963(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= 4902(MAXA= 36000) NBOND= 3851(MAXB= 36000) NTHETA= 4139(MAXT= 36000) NGRP= 1179(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= 4452(MAXA= 36000) NBOND= 3551(MAXB= 36000) NTHETA= 3989(MAXT= 36000) NGRP= 1029(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= 5100(MAXA= 36000) NBOND= 3983(MAXB= 36000) NTHETA= 4205(MAXT= 36000) NGRP= 1245(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4494(MAXA= 36000) NBOND= 3579(MAXB= 36000) NTHETA= 4003(MAXT= 36000) NGRP= 1043(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5142(MAXA= 36000) NBOND= 4011(MAXB= 36000) NTHETA= 4219(MAXT= 36000) NGRP= 1259(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= 4542(MAXA= 36000) NBOND= 3611(MAXB= 36000) NTHETA= 4019(MAXT= 36000) NGRP= 1059(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= 5190(MAXA= 36000) NBOND= 4043(MAXB= 36000) NTHETA= 4235(MAXT= 36000) NGRP= 1275(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= 4671(MAXA= 36000) NBOND= 3697(MAXB= 36000) NTHETA= 4062(MAXT= 36000) NGRP= 1102(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= 5319(MAXA= 36000) NBOND= 4129(MAXB= 36000) NTHETA= 4278(MAXT= 36000) NGRP= 1318(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4695(MAXA= 36000) NBOND= 3713(MAXB= 36000) NTHETA= 4070(MAXT= 36000) NGRP= 1110(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= 5343(MAXA= 36000) NBOND= 4145(MAXB= 36000) NTHETA= 4286(MAXT= 36000) NGRP= 1326(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= 4719(MAXA= 36000) NBOND= 3729(MAXB= 36000) NTHETA= 4078(MAXT= 36000) NGRP= 1118(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= 5367(MAXA= 36000) NBOND= 4161(MAXB= 36000) NTHETA= 4294(MAXT= 36000) NGRP= 1334(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5388(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 1341(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5388(MAXA= 36000) NBOND= 4175(MAXB= 36000) NTHETA= 4301(MAXT= 36000) NGRP= 1341(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4740(MAXA= 36000) NBOND= 3743(MAXB= 36000) NTHETA= 4085(MAXT= 36000) NGRP= 1125(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4740 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/9a/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.200 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HD# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 7.160 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.850 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HE# ) (resid 15 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.920 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.090 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.700 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.420 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.010 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.130 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.500 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.250 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.760 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.020 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.030 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.810 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.870 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HN ) (resid 51 and name HA ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 63 and name HA ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 87 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 9 and name HN ) (resid 84 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 94 and name HA ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 86 and name HA ) (resid 93 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 87 and name HN ) (resid 92 and name HA ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 44 and name HN ) (resid 50 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HA ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HA ) (resid 65 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 91 and name HB ) (resid 92 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 12 and name HA ) (resid 82 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 11 and name HN ) (resid 83 and name HA ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.910 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HN ) (resid 86 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HN ) (resid 86 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 67 and name HN ) (resid 67 and name HE3 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 83 and name HN ) (resid 95 and name HB ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HB ) (resid 86 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.040 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.090 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.430 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.600 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.250 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.690 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.030 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.930 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.220 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.360 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.060 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.840 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.920 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.480 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.800 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.540 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.430 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.480 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.700 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.360 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.280 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.690 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.420 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HB# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.450 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.630 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.910 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.350 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.370 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.360 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.890 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.740 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.130 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.270 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.630 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.490 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.920 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.060 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.670 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.600 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.370 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.820 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.940 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.790 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.610 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.590 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.240 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.120 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.540 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.720 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.840 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.100 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.810 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.420 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.590 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.500 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.290 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.500 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.870 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.020 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.980 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.940 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.970 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.400 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.890 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.340 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.740 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.600 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.840 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.640 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.760 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.030 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.490 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.940 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.190 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.580 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.780 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.750 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.430 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.960 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.220 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.770 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.200 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.720 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.790 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.040 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.540 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.310 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.710 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.680 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.110 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.720 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.580 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.430 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.470 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.230 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.150 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.970 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.230 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.870 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.980 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.050 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.530 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.040 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.490 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.080 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.940 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.850 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.820 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 83 and name HB# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.810 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.380 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.870 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 3 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.100 SELRPN: 3 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.260 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.660 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.380 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 1 atoms have been selected out of 4740 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4740 SELRPN: 2 atoms have been selected out of 4740 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/9a/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -3 17 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PHI 50.0 70.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 76 LEU PSI 7.0 49.0 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4740 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 4740 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4740 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4740 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4740 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3063 atoms have been selected out of 4740 SELRPN: 3063 atoms have been selected out of 4740 SELRPN: 3063 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4740 SELRPN: 1677 atoms have been selected out of 4740 SELRPN: 1677 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9189 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12460 exclusions, 4287 interactions(1-4) and 8173 GB exclusions NBONDS: found 460421 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8300.995 grad(E)=22.182 E(BOND)=608.904 E(ANGL)=203.328 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1002.701 E(ELEC)=-10843.406 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8387.637 grad(E)=21.367 E(BOND)=614.217 E(ANGL)=211.165 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=994.327 E(ELEC)=-10934.824 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8488.980 grad(E)=21.167 E(BOND)=685.151 E(ANGL)=314.410 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=972.261 E(ELEC)=-11188.281 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8626.777 grad(E)=20.642 E(BOND)=786.481 E(ANGL)=251.763 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=955.449 E(ELEC)=-11347.949 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8690.695 grad(E)=20.787 E(BOND)=987.511 E(ANGL)=210.937 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=936.087 E(ELEC)=-11552.710 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8885.003 grad(E)=20.610 E(BOND)=1023.611 E(ANGL)=213.229 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=939.337 E(ELEC)=-11788.659 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9006.117 grad(E)=21.453 E(BOND)=1274.507 E(ANGL)=230.528 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=956.336 E(ELEC)=-12194.966 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9330.193 grad(E)=22.700 E(BOND)=1153.196 E(ANGL)=273.936 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1001.333 E(ELEC)=-12486.136 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9330.395 grad(E)=22.818 E(BOND)=1153.016 E(ANGL)=279.358 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1003.144 E(ELEC)=-12493.392 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9663.702 grad(E)=21.828 E(BOND)=1135.283 E(ANGL)=278.172 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1049.052 E(ELEC)=-12853.688 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9666.266 grad(E)=21.593 E(BOND)=1127.445 E(ANGL)=261.508 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1043.504 E(ELEC)=-12826.202 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9789.744 grad(E)=20.957 E(BOND)=928.790 E(ANGL)=243.502 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1035.196 E(ELEC)=-12724.712 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9795.695 grad(E)=20.642 E(BOND)=954.422 E(ANGL)=228.750 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1036.409 E(ELEC)=-12742.755 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9852.107 grad(E)=20.422 E(BOND)=882.174 E(ANGL)=214.627 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1035.100 E(ELEC)=-12711.487 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9869.428 grad(E)=20.596 E(BOND)=833.406 E(ANGL)=217.546 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1034.283 E(ELEC)=-12682.143 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9916.684 grad(E)=20.795 E(BOND)=777.747 E(ANGL)=290.646 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1023.443 E(ELEC)=-12735.999 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9920.859 grad(E)=20.556 E(BOND)=787.372 E(ANGL)=262.830 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1025.552 E(ELEC)=-12724.092 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9995.485 grad(E)=20.484 E(BOND)=750.865 E(ANGL)=260.026 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1023.964 E(ELEC)=-12757.819 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0013 ----------------------- | Etotal =-10076.562 grad(E)=20.973 E(BOND)=747.247 E(ANGL)=263.279 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1029.160 E(ELEC)=-12843.728 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10255.439 grad(E)=21.132 E(BOND)=856.262 E(ANGL)=239.696 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1019.600 E(ELEC)=-13098.476 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10259.785 grad(E)=21.376 E(BOND)=889.189 E(ANGL)=248.358 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1020.362 E(ELEC)=-13145.173 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10310.304 grad(E)=21.413 E(BOND)=1188.629 E(ANGL)=263.269 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1001.742 E(ELEC)=-13491.423 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10367.739 grad(E)=20.456 E(BOND)=1027.949 E(ANGL)=217.037 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1006.685 E(ELEC)=-13346.889 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10401.263 grad(E)=20.365 E(BOND)=982.891 E(ANGL)=216.107 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1003.979 E(ELEC)=-13331.719 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10426.816 grad(E)=20.534 E(BOND)=927.455 E(ANGL)=221.863 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=999.354 E(ELEC)=-13302.966 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-10470.627 grad(E)=20.863 E(BOND)=875.725 E(ANGL)=257.720 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1010.027 E(ELEC)=-13341.577 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-10474.188 grad(E)=20.608 E(BOND)=883.989 E(ANGL)=240.275 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1007.371 E(ELEC)=-13333.303 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 460547 intra-atom interactions --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10541.631 grad(E)=20.571 E(BOND)=853.599 E(ANGL)=249.545 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1028.835 E(ELEC)=-13401.089 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10555.178 grad(E)=20.802 E(BOND)=853.944 E(ANGL)=266.681 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1048.747 E(ELEC)=-13452.029 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0005 ----------------------- | Etotal =-10588.000 grad(E)=21.036 E(BOND)=832.165 E(ANGL)=241.138 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1066.251 E(ELEC)=-13455.033 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-10605.131 grad(E)=20.461 E(BOND)=835.948 E(ANGL)=226.169 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1059.100 E(ELEC)=-13453.827 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10642.899 grad(E)=20.373 E(BOND)=846.279 E(ANGL)=222.194 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1064.407 E(ELEC)=-13503.259 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0012 ----------------------- | Etotal =-10701.551 grad(E)=20.667 E(BOND)=940.548 E(ANGL)=235.217 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1092.058 E(ELEC)=-13696.854 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0009 ----------------------- | Etotal =-10722.125 grad(E)=21.453 E(BOND)=1085.367 E(ANGL)=268.217 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1125.435 E(ELEC)=-13928.623 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0004 ----------------------- | Etotal =-10756.585 grad(E)=20.567 E(BOND)=1002.795 E(ANGL)=228.790 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1107.147 E(ELEC)=-13822.795 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10834.836 grad(E)=20.402 E(BOND)=943.227 E(ANGL)=220.196 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1123.249 E(ELEC)=-13848.987 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0008 ----------------------- | Etotal =-10885.143 grad(E)=20.644 E(BOND)=897.925 E(ANGL)=224.213 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1158.579 E(ELEC)=-13893.340 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461222 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-10870.863 grad(E)=22.145 E(BOND)=895.950 E(ANGL)=382.956 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1197.562 E(ELEC)=-14074.810 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-10949.467 grad(E)=20.515 E(BOND)=880.995 E(ANGL)=252.775 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1173.721 E(ELEC)=-13984.437 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0005 ----------------------- | Etotal =-10995.867 grad(E)=20.333 E(BOND)=843.027 E(ANGL)=233.739 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1183.107 E(ELEC)=-13983.219 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- 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 4740 X-PLOR> vector do (refx=x) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1870 atoms have been selected out of 4740 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4740 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4740 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4740 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4740 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4740 SELRPN: 0 atoms have been selected out of 4740 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14220 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12460 exclusions, 4287 interactions(1-4) and 8173 GB exclusions NBONDS: found 461199 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 =-10995.867 grad(E)=20.333 E(BOND)=843.027 E(ANGL)=233.739 | | E(DIHE)=695.898 E(IMPR)=0.303 E(VDW )=1183.107 E(ELEC)=-13983.219 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=26.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10985.370 grad(E)=20.017 E(BOND)=825.653 E(ANGL)=232.737 | | E(DIHE)=695.866 E(IMPR)=30.957 E(VDW )=1181.548 E(ELEC)=-13983.335 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=26.019 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10999.225 grad(E)=20.275 E(BOND)=840.131 E(ANGL)=233.572 | | E(DIHE)=695.893 E(IMPR)=0.303 E(VDW )=1182.849 E(ELEC)=-13983.239 | | E(HARM)=0.000 E(CDIH)=5.215 E(NCS )=0.000 E(NOE )=26.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10977.018 grad(E)=20.161 E(BOND)=832.863 E(ANGL)=233.153 | | E(DIHE)=695.879 E(IMPR)=30.940 E(VDW )=1182.198 E(ELEC)=-13983.287 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=26.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10999.809 grad(E)=20.265 E(BOND)=839.628 E(ANGL)=233.543 | | E(DIHE)=695.892 E(IMPR)=0.303 E(VDW )=1182.804 E(ELEC)=-13983.242 | | E(HARM)=0.000 E(CDIH)=5.214 E(NCS )=0.000 E(NOE )=26.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11003.739 grad(E)=20.198 E(BOND)=836.239 E(ANGL)=233.348 | | E(DIHE)=695.886 E(IMPR)=0.302 E(VDW )=1182.501 E(ELEC)=-13983.264 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=26.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10975.066 grad(E)=20.194 E(BOND)=834.550 E(ANGL)=233.250 | | E(DIHE)=695.882 E(IMPR)=30.936 E(VDW )=1182.350 E(ELEC)=-13983.276 | | E(HARM)=0.000 E(CDIH)=5.203 E(NCS )=0.000 E(NOE )=26.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11003.771 grad(E)=20.197 E(BOND)=836.212 E(ANGL)=233.346 | | E(DIHE)=695.886 E(IMPR)=0.302 E(VDW )=1182.499 E(ELEC)=-13983.265 | | E(HARM)=0.000 E(CDIH)=5.207 E(NCS )=0.000 E(NOE )=26.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.735 grad(E)=20.181 E(BOND)=835.381 E(ANGL)=233.298 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.424 E(ELEC)=-13983.270 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.585 grad(E)=20.203 E(BOND)=834.965 E(ANGL)=233.274 | | E(DIHE)=695.883 E(IMPR)=30.935 E(VDW )=1182.387 E(ELEC)=-13983.273 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.039 | | 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= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.737 grad(E)=20.181 E(BOND)=835.379 E(ANGL)=233.298 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.424 E(ELEC)=-13983.270 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.977 grad(E)=20.177 E(BOND)=835.172 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.406 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.465 grad(E)=20.205 E(BOND)=835.069 E(ANGL)=233.280 | | E(DIHE)=695.883 E(IMPR)=30.935 E(VDW )=1182.396 E(ELEC)=-13983.272 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.039 | | 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= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.977 grad(E)=20.177 E(BOND)=835.172 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.406 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.405 grad(E)=20.206 E(BOND)=835.120 E(ANGL)=233.283 | | E(DIHE)=695.883 E(IMPR)=30.935 E(VDW )=1182.401 E(ELEC)=-13983.272 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.039 | | 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= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.977 grad(E)=20.177 E(BOND)=835.172 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.406 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.375 grad(E)=20.206 E(BOND)=835.146 E(ANGL)=233.285 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.403 E(ELEC)=-13983.272 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.977 grad(E)=20.177 E(BOND)=835.172 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.406 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.360 grad(E)=20.207 E(BOND)=835.159 E(ANGL)=233.285 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.404 E(ELEC)=-13983.272 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.977 grad(E)=20.177 E(BOND)=835.172 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.406 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.353 grad(E)=20.207 E(BOND)=835.166 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.977 grad(E)=20.177 E(BOND)=835.172 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.406 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.981 grad(E)=20.177 E(BOND)=835.169 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.351 grad(E)=20.207 E(BOND)=835.167 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.981 grad(E)=20.177 E(BOND)=835.169 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.981 grad(E)=20.177 E(BOND)=835.169 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.351 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14220 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10994.311 grad(E)=19.863 E(BOND)=817.948 E(ANGL)=232.291 | | E(DIHE)=695.851 E(IMPR)=30.976 E(VDW )=1180.842 E(ELEC)=-13983.390 | | E(HARM)=0.000 E(CDIH)=5.168 E(NCS )=0.000 E(NOE )=26.002 | | 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= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10977.648 grad(E)=20.151 E(BOND)=832.321 E(ANGL)=233.122 | | E(DIHE)=695.878 E(IMPR)=30.941 E(VDW )=1182.148 E(ELEC)=-13983.291 | | E(HARM)=0.000 E(CDIH)=5.199 E(NCS )=0.000 E(NOE )=26.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.440 grad(E)=20.206 E(BOND)=835.091 E(ANGL)=233.281 | | E(DIHE)=695.883 E(IMPR)=30.935 E(VDW )=1182.398 E(ELEC)=-13983.272 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=26.039 | | 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= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.351 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-10974.350 grad(E)=20.207 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=30.934 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4740 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4740 atoms have been selected out of 4740 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1870 atoms have been selected out of 4740 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03467 -9.74701 -13.45089 velocity [A/ps] : 0.00711 -0.00880 -0.01488 ang. mom. [amu A/ps] : -33864.22549 -21814.90018 13487.24234 kin. ener. [Kcal/mol] : 0.09895 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03467 -9.74701 -13.45089 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)=-9634.204 E(kin)=1370.778 temperature=97.019 | | Etotal =-11004.982 grad(E)=20.177 E(BOND)=835.168 E(ANGL)=233.286 | | E(DIHE)=695.884 E(IMPR)=0.302 E(VDW )=1182.405 E(ELEC)=-13983.271 | | E(HARM)=0.000 E(CDIH)=5.205 E(NCS )=0.000 E(NOE )=26.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461404 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-9990.121 E(kin)=1524.481 temperature=107.898 | | Etotal =-11514.602 grad(E)=15.480 E(BOND)=689.226 E(ANGL)=451.483 | | E(DIHE)=671.136 E(IMPR)=76.896 E(VDW )=707.325 E(ELEC)=-14738.240 | | E(HARM)=605.291 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=17.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9729.784 E(kin)=1499.564 temperature=106.134 | | Etotal =-11229.348 grad(E)=17.163 E(BOND)=711.292 E(ANGL)=404.773 | | E(DIHE)=678.587 E(IMPR)=90.273 E(VDW )=731.583 E(ELEC)=-14396.384 | | E(HARM)=534.201 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=12.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.094 E(kin)=96.119 temperature=6.803 | | Etotal =158.546 grad(E)=1.438 E(BOND)=68.737 E(ANGL)=56.618 | | E(DIHE)=7.129 E(IMPR)=24.834 E(VDW )=137.938 E(ELEC)=225.712 | | E(HARM)=230.898 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10265.539 E(kin)=1404.507 temperature=99.406 | | Etotal =-11670.046 grad(E)=17.204 E(BOND)=730.496 E(ANGL)=450.735 | | E(DIHE)=665.487 E(IMPR)=107.119 E(VDW )=718.833 E(ELEC)=-14996.813 | | E(HARM)=637.541 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=11.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10149.184 E(kin)=1458.408 temperature=103.221 | | Etotal =-11607.592 grad(E)=15.938 E(BOND)=684.370 E(ANGL)=453.485 | | E(DIHE)=666.110 E(IMPR)=97.371 E(VDW )=724.448 E(ELEC)=-14909.857 | | E(HARM)=658.899 E(CDIH)=4.804 E(NCS )=0.000 E(NOE )=12.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=73.667 E(kin)=64.648 temperature=4.576 | | Etotal =89.936 grad(E)=1.220 E(BOND)=63.711 E(ANGL)=24.522 | | E(DIHE)=1.281 E(IMPR)=8.733 E(VDW )=24.162 E(ELEC)=76.430 | | E(HARM)=15.032 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=2.763 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9939.484 E(kin)=1478.986 temperature=104.678 | | Etotal =-11418.470 grad(E)=16.551 E(BOND)=697.831 E(ANGL)=429.129 | | E(DIHE)=672.349 E(IMPR)=93.822 E(VDW )=728.016 E(ELEC)=-14653.121 | | E(HARM)=596.550 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=12.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=231.647 E(kin)=84.455 temperature=5.977 | | Etotal =228.866 grad(E)=1.468 E(BOND)=67.625 E(ANGL)=49.967 | | E(DIHE)=8.071 E(IMPR)=18.950 E(VDW )=99.086 E(ELEC)=307.095 | | E(HARM)=175.092 E(CDIH)=1.407 E(NCS )=0.000 E(NOE )=4.025 | | 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 461645 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461266 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10343.883 E(kin)=1449.775 temperature=102.610 | | Etotal =-11793.657 grad(E)=14.945 E(BOND)=609.887 E(ANGL)=412.809 | | E(DIHE)=670.174 E(IMPR)=110.276 E(VDW )=739.518 E(ELEC)=-14960.270 | | E(HARM)=605.782 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=11.865 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-10333.702 E(kin)=1425.689 temperature=100.906 | | Etotal =-11759.390 grad(E)=15.347 E(BOND)=652.646 E(ANGL)=439.867 | | E(DIHE)=665.959 E(IMPR)=121.571 E(VDW )=714.548 E(ELEC)=-14969.405 | | E(HARM)=600.715 E(CDIH)=4.285 E(NCS )=0.000 E(NOE )=10.424 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.366 E(kin)=55.050 temperature=3.896 | | Etotal =51.882 grad(E)=1.070 E(BOND)=57.189 E(ANGL)=22.874 | | E(DIHE)=2.463 E(IMPR)=12.981 E(VDW )=14.336 E(ELEC)=30.140 | | E(HARM)=13.962 E(CDIH)=1.085 E(NCS )=0.000 E(NOE )=2.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10070.890 E(kin)=1461.220 temperature=103.420 | | Etotal =-11532.110 grad(E)=16.150 E(BOND)=682.769 E(ANGL)=432.708 | | E(DIHE)=670.219 E(IMPR)=103.072 E(VDW )=723.526 E(ELEC)=-14758.549 | | E(HARM)=597.938 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=11.846 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=265.418 E(kin)=79.978 temperature=5.661 | | Etotal =248.284 grad(E)=1.463 E(BOND)=67.769 E(ANGL)=43.179 | | E(DIHE)=7.384 E(IMPR)=21.602 E(VDW )=81.573 E(ELEC)=292.240 | | E(HARM)=143.203 E(CDIH)=1.309 E(NCS )=0.000 E(NOE )=3.687 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10349.701 E(kin)=1373.113 temperature=97.185 | | Etotal =-11722.814 grad(E)=15.412 E(BOND)=666.993 E(ANGL)=423.172 | | E(DIHE)=680.580 E(IMPR)=87.926 E(VDW )=691.566 E(ELEC)=-14902.398 | | E(HARM)=609.656 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=14.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10345.576 E(kin)=1413.328 temperature=100.031 | | Etotal =-11758.904 grad(E)=15.360 E(BOND)=642.881 E(ANGL)=411.744 | | E(DIHE)=674.834 E(IMPR)=96.320 E(VDW )=719.745 E(ELEC)=-14911.611 | | E(HARM)=591.956 E(CDIH)=3.794 E(NCS )=0.000 E(NOE )=11.434 | | 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 50 steps ----------------------- | E(kin)+E(total)=5.795 E(kin)=44.131 temperature=3.123 | | Etotal =43.649 grad(E)=0.865 E(BOND)=52.056 E(ANGL)=13.159 | | E(DIHE)=3.453 E(IMPR)=6.386 E(VDW )=19.463 E(ELEC)=30.024 | | E(HARM)=13.659 E(CDIH)=0.736 E(NCS )=0.000 E(NOE )=1.687 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10139.562 E(kin)=1449.247 temperature=102.573 | | Etotal =-11588.809 grad(E)=15.952 E(BOND)=672.797 E(ANGL)=427.467 | | E(DIHE)=671.373 E(IMPR)=101.384 E(VDW )=722.581 E(ELEC)=-14796.814 | | E(HARM)=596.443 E(CDIH)=4.219 E(NCS )=0.000 E(NOE )=11.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=258.826 E(kin)=75.593 temperature=5.350 | | Etotal =237.391 grad(E)=1.382 E(BOND)=66.485 E(ANGL)=39.039 | | E(DIHE)=6.919 E(IMPR)=19.203 E(VDW )=71.330 E(ELEC)=262.052 | | E(HARM)=124.232 E(CDIH)=1.217 E(NCS )=0.000 E(NOE )=3.307 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03160 -9.74507 -13.44951 velocity [A/ps] : -0.02865 -0.00326 -0.02051 ang. mom. [amu A/ps] : 66739.58480-129364.63832 -73316.17180 kin. ener. [Kcal/mol] : 0.35456 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: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1870 atoms have been selected out of 4740 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03160 -9.74507 -13.44951 velocity [A/ps] : 0.03822 0.00640 0.01753 ang. mom. [amu A/ps] : -50478.99061 -27898.88949-178237.66381 kin. ener. [Kcal/mol] : 0.51229 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03160 -9.74507 -13.44951 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)=-9499.841 E(kin)=2832.629 temperature=200.484 | | Etotal =-12332.470 grad(E)=15.294 E(BOND)=666.993 E(ANGL)=423.172 | | E(DIHE)=680.580 E(IMPR)=87.926 E(VDW )=691.566 E(ELEC)=-14902.398 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=14.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461505 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461605 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7780.886 E(kin)=2656.567 temperature=188.023 | | Etotal =-10437.453 grad(E)=23.257 E(BOND)=1220.633 E(ANGL)=864.429 | | E(DIHE)=659.518 E(IMPR)=119.733 E(VDW )=582.704 E(ELEC)=-14845.486 | | E(HARM)=942.747 E(CDIH)=2.791 E(NCS )=0.000 E(NOE )=15.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8453.592 E(kin)=2545.699 temperature=180.176 | | Etotal =-10999.291 grad(E)=21.427 E(BOND)=1018.146 E(ANGL)=709.502 | | E(DIHE)=669.092 E(IMPR)=110.397 E(VDW )=679.746 E(ELEC)=-14952.339 | | E(HARM)=745.952 E(CDIH)=5.486 E(NCS )=0.000 E(NOE )=14.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=555.557 E(kin)=182.539 temperature=12.920 | | Etotal =470.029 grad(E)=2.005 E(BOND)=113.245 E(ANGL)=96.693 | | E(DIHE)=7.036 E(IMPR)=8.598 E(VDW )=51.656 E(ELEC)=85.690 | | E(HARM)=339.531 E(CDIH)=2.011 E(NCS )=0.000 E(NOE )=2.382 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461593 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7850.305 E(kin)=2728.444 temperature=193.111 | | Etotal =-10578.749 grad(E)=24.327 E(BOND)=1131.420 E(ANGL)=897.996 | | E(DIHE)=642.194 E(IMPR)=114.281 E(VDW )=690.672 E(ELEC)=-14953.757 | | E(HARM)=884.800 E(CDIH)=6.690 E(NCS )=0.000 E(NOE )=6.955 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7791.757 E(kin)=2841.486 temperature=201.111 | | Etotal =-10633.243 grad(E)=22.825 E(BOND)=1103.218 E(ANGL)=814.124 | | E(DIHE)=649.604 E(IMPR)=119.459 E(VDW )=625.130 E(ELEC)=-14861.285 | | E(HARM)=897.060 E(CDIH)=6.437 E(NCS )=0.000 E(NOE )=13.009 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.856 E(kin)=118.477 temperature=8.385 | | Etotal =118.470 grad(E)=1.133 E(BOND)=96.852 E(ANGL)=66.572 | | E(DIHE)=5.440 E(IMPR)=4.266 E(VDW )=29.755 E(ELEC)=63.579 | | E(HARM)=16.475 E(CDIH)=1.476 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8122.675 E(kin)=2693.592 temperature=190.644 | | Etotal =-10816.267 grad(E)=22.126 E(BOND)=1060.682 E(ANGL)=761.813 | | E(DIHE)=659.348 E(IMPR)=114.928 E(VDW )=652.438 E(ELEC)=-14906.812 | | E(HARM)=821.506 E(CDIH)=5.962 E(NCS )=0.000 E(NOE )=13.867 | | 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 100 steps ----------------------- | E(kin)+E(total)=514.233 E(kin)=213.427 temperature=15.106 | | Etotal =388.560 grad(E)=1.772 E(BOND)=113.629 E(ANGL)=98.118 | | E(DIHE)=11.597 E(IMPR)=8.160 E(VDW )=50.225 E(ELEC)=88.121 | | E(HARM)=251.962 E(CDIH)=1.827 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 | ------------------------------------------------------------------------------- NBONDS: found 461571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7847.383 E(kin)=2924.228 temperature=206.967 | | Etotal =-10771.611 grad(E)=21.710 E(BOND)=993.400 E(ANGL)=741.315 | | E(DIHE)=649.279 E(IMPR)=105.955 E(VDW )=638.526 E(ELEC)=-14774.513 | | E(HARM)=852.539 E(CDIH)=4.472 E(NCS )=0.000 E(NOE )=17.414 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7846.305 E(kin)=2828.784 temperature=200.212 | | Etotal =-10675.089 grad(E)=22.660 E(BOND)=1088.682 E(ANGL)=793.096 | | E(DIHE)=642.747 E(IMPR)=107.013 E(VDW )=671.327 E(ELEC)=-14855.532 | | E(HARM)=859.304 E(CDIH)=5.942 E(NCS )=0.000 E(NOE )=12.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.515 E(kin)=108.504 temperature=7.680 | | Etotal =105.394 grad(E)=1.155 E(BOND)=83.828 E(ANGL)=54.763 | | E(DIHE)=3.718 E(IMPR)=2.428 E(VDW )=38.655 E(ELEC)=49.747 | | E(HARM)=14.744 E(CDIH)=2.352 E(NCS )=0.000 E(NOE )=2.521 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-8030.551 E(kin)=2738.656 temperature=193.833 | | Etotal =-10769.208 grad(E)=22.304 E(BOND)=1070.015 E(ANGL)=772.241 | | E(DIHE)=653.815 E(IMPR)=112.290 E(VDW )=658.734 E(ELEC)=-14889.718 | | E(HARM)=834.105 E(CDIH)=5.955 E(NCS )=0.000 E(NOE )=13.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=439.777 E(kin)=195.840 temperature=13.861 | | Etotal =329.825 grad(E)=1.613 E(BOND)=105.472 E(ANGL)=87.380 | | E(DIHE)=12.471 E(IMPR)=7.764 E(VDW )=47.530 E(ELEC)=81.155 | | E(HARM)=206.672 E(CDIH)=2.017 E(NCS )=0.000 E(NOE )=2.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461801 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7857.927 E(kin)=2746.854 temperature=194.414 | | Etotal =-10604.782 grad(E)=22.978 E(BOND)=1144.213 E(ANGL)=740.876 | | E(DIHE)=669.475 E(IMPR)=103.644 E(VDW )=714.205 E(ELEC)=-14781.608 | | E(HARM)=779.886 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=14.018 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7855.788 E(kin)=2826.019 temperature=200.016 | | Etotal =-10681.807 grad(E)=22.663 E(BOND)=1073.134 E(ANGL)=759.924 | | E(DIHE)=655.532 E(IMPR)=107.933 E(VDW )=634.202 E(ELEC)=-14779.964 | | E(HARM)=846.366 E(CDIH)=6.048 E(NCS )=0.000 E(NOE )=15.017 | | 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)=14.545 E(kin)=74.651 temperature=5.284 | | Etotal =72.878 grad(E)=0.820 E(BOND)=80.164 E(ANGL)=35.307 | | E(DIHE)=8.698 E(IMPR)=6.955 E(VDW )=31.851 E(ELEC)=47.161 | | E(HARM)=28.504 E(CDIH)=1.971 E(NCS )=0.000 E(NOE )=2.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7986.861 E(kin)=2760.497 temperature=195.379 | | Etotal =-10747.357 grad(E)=22.394 E(BOND)=1070.795 E(ANGL)=769.162 | | E(DIHE)=654.244 E(IMPR)=111.201 E(VDW )=652.601 E(ELEC)=-14862.280 | | E(HARM)=837.171 E(CDIH)=5.978 E(NCS )=0.000 E(NOE )=13.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=388.372 E(kin)=177.733 temperature=12.579 | | Etotal =290.428 grad(E)=1.464 E(BOND)=99.758 E(ANGL)=77.888 | | E(DIHE)=11.666 E(IMPR)=7.801 E(VDW )=45.396 E(ELEC)=88.058 | | E(HARM)=179.628 E(CDIH)=2.006 E(NCS )=0.000 E(NOE )=2.727 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03229 -9.74510 -13.45328 velocity [A/ps] : 0.02572 -0.01933 -0.01232 ang. mom. [amu A/ps] : -24720.94729 83992.83288 16822.31496 kin. ener. [Kcal/mol] : 0.33621 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: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1870 atoms have been selected out of 4740 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03229 -9.74510 -13.45328 velocity [A/ps] : -0.00758 0.00098 -0.01725 ang. mom. [amu A/ps] : 163537.59237 -20648.02178 45982.81554 kin. ener. [Kcal/mol] : 0.10085 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03229 -9.74510 -13.45328 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)=-7080.789 E(kin)=4303.879 temperature=304.615 | | Etotal =-11384.667 grad(E)=22.597 E(BOND)=1144.213 E(ANGL)=740.876 | | E(DIHE)=669.475 E(IMPR)=103.644 E(VDW )=714.205 E(ELEC)=-14781.608 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=14.018 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461969 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4978.226 E(kin)=4149.743 temperature=293.705 | | Etotal =-9127.969 grad(E)=29.069 E(BOND)=1663.789 E(ANGL)=1149.249 | | E(DIHE)=651.583 E(IMPR)=140.903 E(VDW )=580.949 E(ELEC)=-14648.507 | | E(HARM)=1304.894 E(CDIH)=9.526 E(NCS )=0.000 E(NOE )=19.644 | | 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)=-5867.091 E(kin)=3894.720 temperature=275.656 | | Etotal =-9761.810 grad(E)=27.304 E(BOND)=1462.662 E(ANGL)=1038.498 | | E(DIHE)=657.595 E(IMPR)=123.075 E(VDW )=646.542 E(ELEC)=-14738.799 | | E(HARM)=1022.894 E(CDIH)=6.787 E(NCS )=0.000 E(NOE )=18.935 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=712.727 E(kin)=200.081 temperature=14.161 | | Etotal =634.616 grad(E)=1.709 E(BOND)=125.222 E(ANGL)=115.633 | | E(DIHE)=5.806 E(IMPR)=8.832 E(VDW )=65.953 E(ELEC)=74.142 | | E(HARM)=452.248 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=2.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462090 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5083.806 E(kin)=4205.689 temperature=297.665 | | Etotal =-9289.495 grad(E)=29.563 E(BOND)=1601.455 E(ANGL)=1222.233 | | E(DIHE)=637.994 E(IMPR)=136.548 E(VDW )=752.660 E(ELEC)=-14842.576 | | E(HARM)=1183.673 E(CDIH)=5.259 E(NCS )=0.000 E(NOE )=13.259 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5021.131 E(kin)=4258.837 temperature=301.427 | | Etotal =-9279.968 grad(E)=28.818 E(BOND)=1599.232 E(ANGL)=1152.378 | | E(DIHE)=647.963 E(IMPR)=137.857 E(VDW )=664.503 E(ELEC)=-14702.555 | | E(HARM)=1196.830 E(CDIH)=7.708 E(NCS )=0.000 E(NOE )=16.116 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.205 E(kin)=95.392 temperature=6.752 | | Etotal =98.432 grad(E)=0.824 E(BOND)=75.512 E(ANGL)=61.203 | | E(DIHE)=6.654 E(IMPR)=2.616 E(VDW )=51.408 E(ELEC)=89.386 | | E(HARM)=24.882 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=3.633 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5444.111 E(kin)=4076.779 temperature=288.541 | | Etotal =-9520.889 grad(E)=28.061 E(BOND)=1530.947 E(ANGL)=1095.438 | | E(DIHE)=652.779 E(IMPR)=130.466 E(VDW )=655.522 E(ELEC)=-14720.677 | | E(HARM)=1109.862 E(CDIH)=7.248 E(NCS )=0.000 E(NOE )=17.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=658.398 E(kin)=240.232 temperature=17.003 | | Etotal =514.059 grad(E)=1.541 E(BOND)=123.912 E(ANGL)=108.630 | | E(DIHE)=7.886 E(IMPR)=9.851 E(VDW )=59.807 E(ELEC)=84.094 | | E(HARM)=331.869 E(CDIH)=1.904 E(NCS )=0.000 E(NOE )=3.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462102 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5082.770 E(kin)=4252.472 temperature=300.976 | | Etotal =-9335.242 grad(E)=28.344 E(BOND)=1523.281 E(ANGL)=1129.733 | | E(DIHE)=657.135 E(IMPR)=123.054 E(VDW )=618.632 E(ELEC)=-14592.703 | | E(HARM)=1180.438 E(CDIH)=5.197 E(NCS )=0.000 E(NOE )=19.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5097.457 E(kin)=4237.994 temperature=299.952 | | Etotal =-9335.451 grad(E)=28.598 E(BOND)=1576.440 E(ANGL)=1138.702 | | E(DIHE)=646.411 E(IMPR)=123.771 E(VDW )=674.165 E(ELEC)=-14689.887 | | E(HARM)=1169.381 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=18.460 | | 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)=16.169 E(kin)=80.784 temperature=5.718 | | Etotal =78.846 grad(E)=0.659 E(BOND)=79.986 E(ANGL)=50.582 | | E(DIHE)=4.548 E(IMPR)=3.790 E(VDW )=52.617 E(ELEC)=81.200 | | E(HARM)=17.538 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=4.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5328.559 E(kin)=4130.517 temperature=292.345 | | Etotal =-9459.076 grad(E)=28.240 E(BOND)=1546.111 E(ANGL)=1109.859 | | E(DIHE)=650.656 E(IMPR)=128.234 E(VDW )=661.736 E(ELEC)=-14710.414 | | E(HARM)=1129.702 E(CDIH)=7.201 E(NCS )=0.000 E(NOE )=17.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=561.946 E(kin)=215.465 temperature=15.250 | | Etotal =431.144 grad(E)=1.338 E(BOND)=113.263 E(ANGL)=95.581 | | E(DIHE)=7.574 E(IMPR)=8.913 E(VDW )=58.178 E(ELEC)=84.398 | | E(HARM)=272.607 E(CDIH)=1.973 E(NCS )=0.000 E(NOE )=3.763 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 461986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 461943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5121.792 E(kin)=4216.874 temperature=298.457 | | Etotal =-9338.666 grad(E)=28.439 E(BOND)=1542.277 E(ANGL)=1110.964 | | E(DIHE)=671.471 E(IMPR)=118.770 E(VDW )=729.762 E(ELEC)=-14605.183 | | E(HARM)=1063.852 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=15.723 | | 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)=-5104.683 E(kin)=4245.242 temperature=300.465 | | Etotal =-9349.925 grad(E)=28.562 E(BOND)=1567.505 E(ANGL)=1122.869 | | E(DIHE)=663.490 E(IMPR)=121.895 E(VDW )=647.613 E(ELEC)=-14651.727 | | E(HARM)=1149.429 E(CDIH)=9.079 E(NCS )=0.000 E(NOE )=19.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.985 E(kin)=66.057 temperature=4.675 | | Etotal =65.441 grad(E)=0.586 E(BOND)=69.273 E(ANGL)=34.334 | | E(DIHE)=4.848 E(IMPR)=2.244 E(VDW )=32.398 E(ELEC)=47.677 | | E(HARM)=41.788 E(CDIH)=2.849 E(NCS )=0.000 E(NOE )=4.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5272.590 E(kin)=4159.198 temperature=294.375 | | Etotal =-9431.789 grad(E)=28.321 E(BOND)=1551.460 E(ANGL)=1113.112 | | E(DIHE)=653.865 E(IMPR)=126.649 E(VDW )=658.205 E(ELEC)=-14695.742 | | E(HARM)=1134.634 E(CDIH)=7.670 E(NCS )=0.000 E(NOE )=18.358 | | 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 200 steps ----------------------- | E(kin)+E(total)=496.311 E(kin)=195.902 temperature=13.865 | | Etotal =377.781 grad(E)=1.204 E(BOND)=104.436 E(ANGL)=84.725 | | E(DIHE)=8.932 E(IMPR)=8.269 E(VDW )=53.276 E(ELEC)=80.971 | | E(HARM)=237.161 E(CDIH)=2.368 E(NCS )=0.000 E(NOE )=3.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03326 -9.74149 -13.45431 velocity [A/ps] : 0.01703 -0.03661 0.04874 ang. mom. [amu A/ps] : 31106.26079 175708.57540 79366.65652 kin. ener. [Kcal/mol] : 1.13444 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: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1870 atoms have been selected out of 4740 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03326 -9.74149 -13.45431 velocity [A/ps] : 0.02181 0.01185 0.00911 ang. mom. [amu A/ps] :-163651.32439 211039.19657-119801.91491 kin. ener. [Kcal/mol] : 0.19800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03326 -9.74149 -13.45431 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)=-4745.698 E(kin)=5656.820 temperature=400.372 | | Etotal =-10402.519 grad(E)=27.957 E(BOND)=1542.277 E(ANGL)=1110.964 | | E(DIHE)=671.471 E(IMPR)=118.770 E(VDW )=729.762 E(ELEC)=-14605.183 | | E(HARM)=0.000 E(CDIH)=13.697 E(NCS )=0.000 E(NOE )=15.723 | | 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 462037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2126.284 E(kin)=5422.353 temperature=383.777 | | Etotal =-7548.638 grad(E)=35.010 E(BOND)=2217.259 E(ANGL)=1555.414 | | E(DIHE)=651.309 E(IMPR)=170.170 E(VDW )=535.289 E(ELEC)=-14343.407 | | E(HARM)=1640.114 E(CDIH)=7.905 E(NCS )=0.000 E(NOE )=17.308 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3254.325 E(kin)=5220.814 temperature=369.512 | | Etotal =-8475.139 grad(E)=32.438 E(BOND)=1950.284 E(ANGL)=1383.611 | | E(DIHE)=658.752 E(IMPR)=141.916 E(VDW )=645.689 E(ELEC)=-14506.594 | | E(HARM)=1219.243 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=21.682 | | 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)=867.605 E(kin)=215.911 temperature=15.282 | | Etotal =777.207 grad(E)=1.749 E(BOND)=148.095 E(ANGL)=113.009 | | E(DIHE)=5.071 E(IMPR)=13.559 E(VDW )=96.431 E(ELEC)=125.512 | | E(HARM)=546.268 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=5.553 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462209 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2244.521 E(kin)=5554.554 temperature=393.133 | | Etotal =-7799.075 grad(E)=35.276 E(BOND)=2230.936 E(ANGL)=1530.895 | | E(DIHE)=644.556 E(IMPR)=152.050 E(VDW )=737.109 E(ELEC)=-14619.192 | | E(HARM)=1494.364 E(CDIH)=10.079 E(NCS )=0.000 E(NOE )=20.129 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2164.153 E(kin)=5675.613 temperature=401.702 | | Etotal =-7839.766 grad(E)=34.126 E(BOND)=2132.031 E(ANGL)=1513.234 | | E(DIHE)=647.963 E(IMPR)=162.345 E(VDW )=664.517 E(ELEC)=-14462.509 | | E(HARM)=1473.728 E(CDIH)=10.143 E(NCS )=0.000 E(NOE )=18.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.977 E(kin)=97.788 temperature=6.921 | | Etotal =108.876 grad(E)=0.788 E(BOND)=96.161 E(ANGL)=62.388 | | E(DIHE)=2.548 E(IMPR)=8.780 E(VDW )=77.766 E(ELEC)=96.201 | | E(HARM)=58.065 E(CDIH)=2.579 E(NCS )=0.000 E(NOE )=1.860 | | 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)=-2709.239 E(kin)=5448.214 temperature=385.607 | | Etotal =-8157.453 grad(E)=33.282 E(BOND)=2041.157 E(ANGL)=1448.422 | | E(DIHE)=653.357 E(IMPR)=152.130 E(VDW )=655.103 E(ELEC)=-14484.551 | | E(HARM)=1346.486 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=20.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=821.486 E(kin)=282.490 temperature=19.994 | | Etotal =639.435 grad(E)=1.597 E(BOND)=154.427 E(ANGL)=111.947 | | E(DIHE)=6.724 E(IMPR)=15.323 E(VDW )=88.101 E(ELEC)=113.973 | | E(HARM)=408.755 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=4.387 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462028 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462037 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2230.355 E(kin)=5743.320 temperature=406.494 | | Etotal =-7973.675 grad(E)=33.087 E(BOND)=1982.353 E(ANGL)=1475.456 | | E(DIHE)=649.195 E(IMPR)=138.974 E(VDW )=674.660 E(ELEC)=-14352.010 | | E(HARM)=1435.949 E(CDIH)=8.696 E(NCS )=0.000 E(NOE )=13.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2247.787 E(kin)=5650.758 temperature=399.942 | | Etotal =-7898.545 grad(E)=33.981 E(BOND)=2100.815 E(ANGL)=1498.869 | | E(DIHE)=648.063 E(IMPR)=143.290 E(VDW )=691.611 E(ELEC)=-14461.970 | | E(HARM)=1452.638 E(CDIH)=9.534 E(NCS )=0.000 E(NOE )=18.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.763 E(kin)=92.820 temperature=6.569 | | Etotal =92.511 grad(E)=0.841 E(BOND)=85.042 E(ANGL)=50.470 | | E(DIHE)=5.360 E(IMPR)=5.991 E(VDW )=19.139 E(ELEC)=65.349 | | E(HARM)=29.428 E(CDIH)=2.994 E(NCS )=0.000 E(NOE )=3.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2555.422 E(kin)=5515.729 temperature=390.385 | | Etotal =-8071.150 grad(E)=33.515 E(BOND)=2061.043 E(ANGL)=1465.238 | | E(DIHE)=651.593 E(IMPR)=149.183 E(VDW )=667.272 E(ELEC)=-14477.024 | | E(HARM)=1381.870 E(CDIH)=9.985 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=705.165 E(kin)=255.321 temperature=18.071 | | Etotal =538.826 grad(E)=1.430 E(BOND)=138.203 E(ANGL)=98.840 | | E(DIHE)=6.778 E(IMPR)=13.633 E(VDW )=74.785 E(ELEC)=100.979 | | E(HARM)=337.905 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=4.260 | | 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 462127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462352 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2338.819 E(kin)=5677.484 temperature=401.834 | | Etotal =-8016.303 grad(E)=33.694 E(BOND)=2093.884 E(ANGL)=1436.149 | | E(DIHE)=666.549 E(IMPR)=142.741 E(VDW )=687.207 E(ELEC)=-14414.593 | | E(HARM)=1338.062 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=20.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2263.300 E(kin)=5669.844 temperature=401.293 | | Etotal =-7933.144 grad(E)=33.991 E(BOND)=2096.660 E(ANGL)=1488.192 | | E(DIHE)=658.611 E(IMPR)=149.153 E(VDW )=669.445 E(ELEC)=-14443.896 | | E(HARM)=1416.700 E(CDIH)=10.610 E(NCS )=0.000 E(NOE )=21.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.670 E(kin)=63.347 temperature=4.483 | | Etotal =76.709 grad(E)=0.499 E(BOND)=74.624 E(ANGL)=41.089 | | E(DIHE)=5.047 E(IMPR)=5.544 E(VDW )=14.631 E(ELEC)=64.136 | | E(HARM)=38.237 E(CDIH)=2.900 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2482.391 E(kin)=5554.257 temperature=393.112 | | Etotal =-8036.649 grad(E)=33.634 E(BOND)=2069.947 E(ANGL)=1470.977 | | E(DIHE)=653.347 E(IMPR)=149.176 E(VDW )=667.816 E(ELEC)=-14468.742 | | E(HARM)=1390.577 E(CDIH)=10.141 E(NCS )=0.000 E(NOE )=20.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=623.938 E(kin)=233.127 temperature=16.500 | | Etotal =472.009 grad(E)=1.280 E(BOND)=126.313 E(ANGL)=88.589 | | E(DIHE)=7.075 E(IMPR)=12.128 E(VDW )=65.185 E(ELEC)=94.243 | | E(HARM)=293.646 E(CDIH)=2.874 E(NCS )=0.000 E(NOE )=4.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03150 -9.74324 -13.45536 velocity [A/ps] : -0.02442 0.04056 -0.02593 ang. mom. [amu A/ps] : 45868.56733 98522.75577-160058.64564 kin. ener. [Kcal/mol] : 0.82516 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: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1870 atoms have been selected out of 4740 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03150 -9.74324 -13.45536 velocity [A/ps] : 0.01303 -0.00147 -0.00605 ang. mom. [amu A/ps] : 76431.34375 32256.54842 115347.66903 kin. ener. [Kcal/mol] : 0.05908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03150 -9.74324 -13.45536 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)=-2261.530 E(kin)=7092.835 temperature=502.008 | | Etotal =-9354.365 grad(E)=33.168 E(BOND)=2093.884 E(ANGL)=1436.149 | | E(DIHE)=666.549 E(IMPR)=142.741 E(VDW )=687.207 E(ELEC)=-14414.593 | | E(HARM)=0.000 E(CDIH)=13.159 E(NCS )=0.000 E(NOE )=20.539 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=784.918 E(kin)=6941.602 temperature=491.304 | | Etotal =-6156.684 grad(E)=38.841 E(BOND)=2712.307 E(ANGL)=1841.144 | | E(DIHE)=664.536 E(IMPR)=172.217 E(VDW )=527.177 E(ELEC)=-14072.920 | | E(HARM)=1977.422 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=12.865 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-624.158 E(kin)=6563.395 temperature=464.536 | | Etotal =-7187.553 grad(E)=36.938 E(BOND)=2413.958 E(ANGL)=1729.602 | | E(DIHE)=659.030 E(IMPR)=162.229 E(VDW )=650.094 E(ELEC)=-14316.708 | | E(HARM)=1477.951 E(CDIH)=12.344 E(NCS )=0.000 E(NOE )=23.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1031.895 E(kin)=232.851 temperature=16.480 | | Etotal =971.551 grad(E)=1.668 E(BOND)=170.132 E(ANGL)=118.131 | | E(DIHE)=6.413 E(IMPR)=8.727 E(VDW )=78.124 E(ELEC)=158.231 | | E(HARM)=683.368 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=5.144 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463082 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=490.299 E(kin)=6848.831 temperature=484.738 | | Etotal =-6358.531 grad(E)=40.095 E(BOND)=2696.207 E(ANGL)=1954.306 | | E(DIHE)=639.942 E(IMPR)=174.568 E(VDW )=726.258 E(ELEC)=-14346.612 | | E(HARM)=1750.336 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=34.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=645.883 E(kin)=7113.609 temperature=503.478 | | Etotal =-6467.726 grad(E)=38.760 E(BOND)=2621.302 E(ANGL)=1859.877 | | E(DIHE)=651.538 E(IMPR)=165.618 E(VDW )=580.535 E(ELEC)=-14127.227 | | E(HARM)=1748.454 E(CDIH)=11.902 E(NCS )=0.000 E(NOE )=20.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.099 E(kin)=117.881 temperature=8.343 | | Etotal =174.230 grad(E)=0.865 E(BOND)=85.012 E(ANGL)=69.247 | | E(DIHE)=6.677 E(IMPR)=5.265 E(VDW )=64.475 E(ELEC)=96.278 | | E(HARM)=78.581 E(CDIH)=4.880 E(NCS )=0.000 E(NOE )=5.161 | | 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 100 steps ----------------------------- | E(kin)+E(total)=10.862 E(kin)=6838.502 temperature=484.007 | | Etotal =-6827.639 grad(E)=37.849 E(BOND)=2517.630 E(ANGL)=1794.739 | | E(DIHE)=655.284 E(IMPR)=163.923 E(VDW )=615.314 E(ELEC)=-14221.968 | | E(HARM)=1613.203 E(CDIH)=12.123 E(NCS )=0.000 E(NOE )=22.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=972.209 E(kin)=331.273 temperature=23.446 | | Etotal =785.285 grad(E)=1.611 E(BOND)=169.805 E(ANGL)=116.696 | | E(DIHE)=7.542 E(IMPR)=7.403 E(VDW )=79.623 E(ELEC)=161.645 | | E(HARM)=504.853 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=5.470 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462517 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=500.227 E(kin)=7100.812 temperature=502.573 | | Etotal =-6600.584 grad(E)=38.410 E(BOND)=2532.566 E(ANGL)=1842.695 | | E(DIHE)=651.427 E(IMPR)=155.713 E(VDW )=594.871 E(ELEC)=-14087.492 | | E(HARM)=1681.891 E(CDIH)=8.753 E(NCS )=0.000 E(NOE )=18.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=516.220 E(kin)=7066.984 temperature=500.178 | | Etotal =-6550.764 grad(E)=38.518 E(BOND)=2586.577 E(ANGL)=1856.466 | | E(DIHE)=642.339 E(IMPR)=166.080 E(VDW )=659.605 E(ELEC)=-14214.467 | | E(HARM)=1716.260 E(CDIH)=10.551 E(NCS )=0.000 E(NOE )=25.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.017 E(kin)=92.251 temperature=6.529 | | Etotal =93.639 grad(E)=0.803 E(BOND)=69.256 E(ANGL)=59.632 | | E(DIHE)=5.387 E(IMPR)=6.481 E(VDW )=54.406 E(ELEC)=71.372 | | E(HARM)=27.196 E(CDIH)=3.008 E(NCS )=0.000 E(NOE )=5.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=179.315 E(kin)=6914.662 temperature=489.398 | | Etotal =-6735.348 grad(E)=38.072 E(BOND)=2540.612 E(ANGL)=1815.315 | | E(DIHE)=650.969 E(IMPR)=164.642 E(VDW )=630.078 E(ELEC)=-14219.468 | | E(HARM)=1647.555 E(CDIH)=11.599 E(NCS )=0.000 E(NOE )=23.350 | | 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)=828.833 E(kin)=295.971 temperature=20.948 | | Etotal =656.561 grad(E)=1.430 E(BOND)=147.911 E(ANGL)=105.407 | | E(DIHE)=9.211 E(IMPR)=7.181 E(VDW )=75.160 E(ELEC)=138.311 | | E(HARM)=415.360 E(CDIH)=3.880 E(NCS )=0.000 E(NOE )=5.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=500.634 E(kin)=7171.232 temperature=507.557 | | Etotal =-6670.598 grad(E)=37.461 E(BOND)=2525.865 E(ANGL)=1814.433 | | E(DIHE)=672.680 E(IMPR)=165.968 E(VDW )=712.734 E(ELEC)=-14200.973 | | E(HARM)=1608.356 E(CDIH)=12.252 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)=504.162 E(kin)=7065.708 temperature=500.088 | | Etotal =-6561.546 grad(E)=38.435 E(BOND)=2581.195 E(ANGL)=1838.309 | | E(DIHE)=654.679 E(IMPR)=164.502 E(VDW )=617.161 E(ELEC)=-14159.960 | | E(HARM)=1709.744 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=20.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.876 E(kin)=64.948 temperature=4.597 | | Etotal =66.910 grad(E)=0.543 E(BOND)=63.276 E(ANGL)=64.022 | | E(DIHE)=5.840 E(IMPR)=5.659 E(VDW )=47.229 E(ELEC)=65.610 | | E(HARM)=52.926 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=2.951 | | 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 200 steps ----------------------------- | E(kin)+E(total)=260.527 E(kin)=6952.424 temperature=492.070 | | Etotal =-6691.897 grad(E)=38.163 E(BOND)=2550.758 E(ANGL)=1821.063 | | E(DIHE)=651.897 E(IMPR)=164.607 E(VDW )=626.849 E(ELEC)=-14204.591 | | E(HARM)=1663.103 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=22.566 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=731.498 E(kin)=266.517 temperature=18.863 | | Etotal =574.533 grad(E)=1.277 E(BOND)=133.109 E(ANGL)=97.246 | | E(DIHE)=8.645 E(IMPR)=6.833 E(VDW )=69.468 E(ELEC)=126.836 | | E(HARM)=361.689 E(CDIH)=3.632 E(NCS )=0.000 E(NOE )=5.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.01914 -0.03503 -0.00098 ang. mom. [amu A/ps] : 312923.64249-149352.31180 -69670.33400 kin. ener. [Kcal/mol] : 0.45166 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: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4740 SELRPN: 0 atoms have been selected out of 4740 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.06753 -0.00930 -0.02646 ang. mom. [amu A/ps] : 178076.43144 258552.86114 88123.03947 kin. ener. [Kcal/mol] : 1.51435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 12460 exclusions, 4287 interactions(1-4) and 8173 GB exclusions NBONDS: found 462626 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)=-20.640 E(kin)=6912.956 temperature=489.277 | | Etotal =-6933.595 grad(E)=37.001 E(BOND)=2525.865 E(ANGL)=1814.433 | | E(DIHE)=2018.039 E(IMPR)=165.968 E(VDW )=712.734 E(ELEC)=-14200.973 | | E(HARM)=0.000 E(CDIH)=12.252 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 | ------------------------------------------------------------------------------- NBONDS: found 462483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462464 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-86.031 E(kin)=7148.774 temperature=505.967 | | Etotal =-7234.805 grad(E)=36.498 E(BOND)=2335.607 E(ANGL)=2125.233 | | E(DIHE)=1638.761 E(IMPR)=206.675 E(VDW )=538.002 E(ELEC)=-14124.374 | | E(HARM)=0.000 E(CDIH)=11.912 E(NCS )=0.000 E(NOE )=33.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=52.192 E(kin)=7076.204 temperature=500.831 | | Etotal =-7024.012 grad(E)=36.966 E(BOND)=2420.125 E(ANGL)=1979.146 | | E(DIHE)=1785.731 E(IMPR)=194.758 E(VDW )=720.203 E(ELEC)=-14170.112 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=30.687 | | 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 50 steps ----------------------- | E(kin)+E(total)=72.924 E(kin)=90.325 temperature=6.393 | | Etotal =118.881 grad(E)=0.402 E(BOND)=68.719 E(ANGL)=90.246 | | E(DIHE)=92.734 E(IMPR)=11.465 E(VDW )=103.439 E(ELEC)=56.073 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=8.528 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 462740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464541 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-505.744 E(kin)=7055.666 temperature=499.377 | | Etotal =-7561.410 grad(E)=36.868 E(BOND)=2311.045 E(ANGL)=2018.816 | | E(DIHE)=1594.042 E(IMPR)=200.797 E(VDW )=385.866 E(ELEC)=-14127.286 | | E(HARM)=0.000 E(CDIH)=13.411 E(NCS )=0.000 E(NOE )=41.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-353.028 E(kin)=7116.904 temperature=503.712 | | Etotal =-7469.931 grad(E)=36.481 E(BOND)=2348.091 E(ANGL)=2026.925 | | E(DIHE)=1604.555 E(IMPR)=200.438 E(VDW )=424.152 E(ELEC)=-14124.789 | | E(HARM)=0.000 E(CDIH)=19.600 E(NCS )=0.000 E(NOE )=31.095 | | 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 50 steps ----------------------- | E(kin)+E(total)=132.154 E(kin)=68.506 temperature=4.849 | | Etotal =125.803 grad(E)=0.492 E(BOND)=54.823 E(ANGL)=53.258 | | E(DIHE)=17.197 E(IMPR)=2.710 E(VDW )=49.691 E(ELEC)=28.147 | | E(HARM)=0.000 E(CDIH)=5.044 E(NCS )=0.000 E(NOE )=4.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-150.418 E(kin)=7096.554 temperature=502.271 | | Etotal =-7246.972 grad(E)=36.724 E(BOND)=2384.108 E(ANGL)=2003.035 | | E(DIHE)=1695.143 E(IMPR)=197.598 E(VDW )=572.177 E(ELEC)=-14147.450 | | E(HARM)=0.000 E(CDIH)=17.526 E(NCS )=0.000 E(NOE )=30.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=229.002 E(kin)=82.704 temperature=5.854 | | Etotal =254.343 grad(E)=0.511 E(BOND)=71.841 E(ANGL)=77.853 | | E(DIHE)=112.490 E(IMPR)=8.801 E(VDW )=168.807 E(ELEC)=49.817 | | E(HARM)=0.000 E(CDIH)=5.089 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 465109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-709.506 E(kin)=7158.147 temperature=506.631 | | Etotal =-7867.653 grad(E)=36.370 E(BOND)=2218.452 E(ANGL)=2099.791 | | E(DIHE)=1574.419 E(IMPR)=219.307 E(VDW )=407.750 E(ELEC)=-14459.343 | | E(HARM)=0.000 E(CDIH)=18.764 E(NCS )=0.000 E(NOE )=53.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-623.083 E(kin)=7092.425 temperature=501.979 | | Etotal =-7715.508 grad(E)=36.047 E(BOND)=2305.925 E(ANGL)=2005.462 | | E(DIHE)=1574.382 E(IMPR)=213.065 E(VDW )=416.633 E(ELEC)=-14281.816 | | E(HARM)=0.000 E(CDIH)=12.320 E(NCS )=0.000 E(NOE )=38.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.105 E(kin)=67.720 temperature=4.793 | | Etotal =80.611 grad(E)=0.496 E(BOND)=46.965 E(ANGL)=52.477 | | E(DIHE)=7.589 E(IMPR)=10.696 E(VDW )=40.595 E(ELEC)=98.831 | | E(HARM)=0.000 E(CDIH)=2.955 E(NCS )=0.000 E(NOE )=7.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-307.973 E(kin)=7095.178 temperature=502.174 | | Etotal =-7403.151 grad(E)=36.498 E(BOND)=2358.047 E(ANGL)=2003.844 | | E(DIHE)=1654.889 E(IMPR)=202.754 E(VDW )=520.329 E(ELEC)=-14192.239 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=33.434 | | 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 150 steps ----------------------- | E(kin)+E(total)=291.988 E(kin)=78.054 temperature=5.524 | | Etotal =306.719 grad(E)=0.598 E(BOND)=74.393 E(ANGL)=70.427 | | E(DIHE)=108.147 E(IMPR)=11.956 E(VDW )=157.870 E(ELEC)=94.458 | | E(HARM)=0.000 E(CDIH)=5.119 E(NCS )=0.000 E(NOE )=7.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 469033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471506 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-897.685 E(kin)=7112.763 temperature=503.418 | | Etotal =-8010.448 grad(E)=36.088 E(BOND)=2254.513 E(ANGL)=2050.265 | | E(DIHE)=1582.013 E(IMPR)=233.627 E(VDW )=486.183 E(ELEC)=-14666.391 | | E(HARM)=0.000 E(CDIH)=13.883 E(NCS )=0.000 E(NOE )=35.459 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-814.388 E(kin)=7086.910 temperature=501.589 | | Etotal =-7901.298 grad(E)=35.815 E(BOND)=2280.554 E(ANGL)=2053.930 | | E(DIHE)=1577.206 E(IMPR)=227.630 E(VDW )=473.182 E(ELEC)=-14569.697 | | E(HARM)=0.000 E(CDIH)=17.311 E(NCS )=0.000 E(NOE )=38.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.973 E(kin)=56.592 temperature=4.005 | | Etotal =70.818 grad(E)=0.402 E(BOND)=44.731 E(ANGL)=41.396 | | E(DIHE)=8.074 E(IMPR)=6.946 E(VDW )=25.765 E(ELEC)=56.490 | | E(HARM)=0.000 E(CDIH)=3.710 E(NCS )=0.000 E(NOE )=5.667 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-434.577 E(kin)=7093.111 temperature=502.028 | | Etotal =-7527.687 grad(E)=36.327 E(BOND)=2338.674 E(ANGL)=2016.366 | | E(DIHE)=1635.469 E(IMPR)=208.973 E(VDW )=508.542 E(ELEC)=-14286.603 | | E(HARM)=0.000 E(CDIH)=16.171 E(NCS )=0.000 E(NOE )=34.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=335.216 E(kin)=73.368 temperature=5.193 | | Etotal =344.005 grad(E)=0.629 E(BOND)=76.006 E(ANGL)=67.961 | | E(DIHE)=99.598 E(IMPR)=15.339 E(VDW )=138.835 E(ELEC)=184.942 | | E(HARM)=0.000 E(CDIH)=4.850 E(NCS )=0.000 E(NOE )=7.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 474058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 475142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1165.538 E(kin)=7057.027 temperature=499.474 | | Etotal =-8222.566 grad(E)=35.334 E(BOND)=2221.437 E(ANGL)=2076.036 | | E(DIHE)=1568.766 E(IMPR)=260.637 E(VDW )=486.304 E(ELEC)=-14873.515 | | E(HARM)=0.000 E(CDIH)=11.688 E(NCS )=0.000 E(NOE )=26.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1028.386 E(kin)=7094.055 temperature=502.094 | | Etotal =-8122.440 grad(E)=35.588 E(BOND)=2252.226 E(ANGL)=2051.096 | | E(DIHE)=1587.157 E(IMPR)=236.183 E(VDW )=499.097 E(ELEC)=-14794.901 | | E(HARM)=0.000 E(CDIH)=16.290 E(NCS )=0.000 E(NOE )=30.410 | | 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)=70.451 E(kin)=43.724 temperature=3.095 | | Etotal =84.579 grad(E)=0.248 E(BOND)=39.363 E(ANGL)=29.501 | | E(DIHE)=14.367 E(IMPR)=11.344 E(VDW )=17.507 E(ELEC)=71.587 | | E(HARM)=0.000 E(CDIH)=3.959 E(NCS )=0.000 E(NOE )=3.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-553.339 E(kin)=7093.299 temperature=502.041 | | Etotal =-7646.638 grad(E)=36.179 E(BOND)=2321.384 E(ANGL)=2023.312 | | E(DIHE)=1625.806 E(IMPR)=214.415 E(VDW )=506.653 E(ELEC)=-14388.263 | | E(HARM)=0.000 E(CDIH)=16.195 E(NCS )=0.000 E(NOE )=33.860 | | 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 250 steps ----------------------- | E(kin)+E(total)=383.805 E(kin)=68.474 temperature=4.846 | | Etotal =390.768 grad(E)=0.645 E(BOND)=78.276 E(ANGL)=63.734 | | E(DIHE)=91.381 E(IMPR)=18.233 E(VDW )=124.481 E(ELEC)=264.057 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=7.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 480378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486336 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1212.695 E(kin)=7046.322 temperature=498.716 | | Etotal =-8259.017 grad(E)=35.935 E(BOND)=2298.463 E(ANGL)=1982.281 | | E(DIHE)=1544.104 E(IMPR)=234.670 E(VDW )=630.651 E(ELEC)=-14993.178 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=30.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1143.350 E(kin)=7071.576 temperature=500.503 | | Etotal =-8214.926 grad(E)=35.551 E(BOND)=2249.103 E(ANGL)=2026.525 | | E(DIHE)=1561.826 E(IMPR)=235.830 E(VDW )=515.629 E(ELEC)=-14849.769 | | E(HARM)=0.000 E(CDIH)=16.288 E(NCS )=0.000 E(NOE )=29.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.677 E(kin)=38.183 temperature=2.702 | | Etotal =53.672 grad(E)=0.189 E(BOND)=34.748 E(ANGL)=34.727 | | E(DIHE)=5.089 E(IMPR)=10.040 E(VDW )=43.934 E(ELEC)=81.664 | | E(HARM)=0.000 E(CDIH)=3.256 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-651.674 E(kin)=7089.679 temperature=501.785 | | Etotal =-7741.353 grad(E)=36.075 E(BOND)=2309.337 E(ANGL)=2023.847 | | E(DIHE)=1615.143 E(IMPR)=217.984 E(VDW )=508.149 E(ELEC)=-14465.180 | | E(HARM)=0.000 E(CDIH)=16.210 E(NCS )=0.000 E(NOE )=33.157 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=413.849 E(kin)=64.929 temperature=4.595 | | Etotal =415.432 grad(E)=0.639 E(BOND)=77.671 E(ANGL)=59.895 | | E(DIHE)=86.785 E(IMPR)=18.908 E(VDW )=115.091 E(ELEC)=297.991 | | E(HARM)=0.000 E(CDIH)=4.479 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 | ------------------------------------------------------------------------------- NBONDS: found 487897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 490815 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1213.648 E(kin)=7076.860 temperature=500.877 | | Etotal =-8290.508 grad(E)=35.321 E(BOND)=2213.879 E(ANGL)=2049.449 | | E(DIHE)=1574.375 E(IMPR)=253.558 E(VDW )=533.969 E(ELEC)=-14958.766 | | E(HARM)=0.000 E(CDIH)=10.292 E(NCS )=0.000 E(NOE )=32.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1223.763 E(kin)=7064.460 temperature=500.000 | | Etotal =-8288.222 grad(E)=35.371 E(BOND)=2234.639 E(ANGL)=2023.149 | | E(DIHE)=1557.760 E(IMPR)=250.739 E(VDW )=556.628 E(ELEC)=-14961.384 | | E(HARM)=0.000 E(CDIH)=16.628 E(NCS )=0.000 E(NOE )=33.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.878 E(kin)=35.293 temperature=2.498 | | Etotal =39.307 grad(E)=0.279 E(BOND)=35.939 E(ANGL)=31.822 | | E(DIHE)=9.163 E(IMPR)=6.072 E(VDW )=44.919 E(ELEC)=35.954 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=3.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-733.401 E(kin)=7086.076 temperature=501.530 | | Etotal =-7819.477 grad(E)=35.974 E(BOND)=2298.666 E(ANGL)=2023.748 | | E(DIHE)=1606.945 E(IMPR)=222.663 E(VDW )=515.075 E(ELEC)=-14536.067 | | E(HARM)=0.000 E(CDIH)=16.270 E(NCS )=0.000 E(NOE )=33.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=432.349 E(kin)=62.204 temperature=4.403 | | Etotal =429.849 grad(E)=0.649 E(BOND)=77.709 E(ANGL)=56.742 | | E(DIHE)=82.891 E(IMPR)=21.050 E(VDW )=109.223 E(ELEC)=326.262 | | E(HARM)=0.000 E(CDIH)=4.514 E(NCS )=0.000 E(NOE )=6.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 495167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1338.857 E(kin)=7043.527 temperature=498.518 | | Etotal =-8382.384 grad(E)=35.064 E(BOND)=2236.372 E(ANGL)=2057.957 | | E(DIHE)=1534.071 E(IMPR)=222.962 E(VDW )=485.678 E(ELEC)=-14979.303 | | E(HARM)=0.000 E(CDIH)=24.443 E(NCS )=0.000 E(NOE )=35.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1289.479 E(kin)=7078.870 temperature=501.020 | | Etotal =-8368.349 grad(E)=35.232 E(BOND)=2213.796 E(ANGL)=2022.696 | | E(DIHE)=1546.130 E(IMPR)=235.077 E(VDW )=477.294 E(ELEC)=-14911.567 | | E(HARM)=0.000 E(CDIH)=19.047 E(NCS )=0.000 E(NOE )=29.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.027 E(kin)=35.548 temperature=2.516 | | Etotal =51.627 grad(E)=0.298 E(BOND)=36.432 E(ANGL)=29.202 | | E(DIHE)=9.462 E(IMPR)=10.584 E(VDW )=44.394 E(ELEC)=50.190 | | E(HARM)=0.000 E(CDIH)=3.922 E(NCS )=0.000 E(NOE )=4.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-802.910 E(kin)=7085.175 temperature=501.466 | | Etotal =-7888.086 grad(E)=35.881 E(BOND)=2288.057 E(ANGL)=2023.616 | | E(DIHE)=1599.343 E(IMPR)=224.215 E(VDW )=510.352 E(ELEC)=-14583.004 | | E(HARM)=0.000 E(CDIH)=16.617 E(NCS )=0.000 E(NOE )=32.717 | | 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 400 steps ----------------------- | E(kin)+E(total)=444.536 E(kin)=59.576 temperature=4.217 | | Etotal =441.540 grad(E)=0.663 E(BOND)=78.979 E(ANGL)=54.073 | | E(DIHE)=80.173 E(IMPR)=20.459 E(VDW )=104.120 E(ELEC)=329.966 | | E(HARM)=0.000 E(CDIH)=4.538 E(NCS )=0.000 E(NOE )=6.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 507547 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1579.706 E(kin)=7097.065 temperature=502.307 | | Etotal =-8676.771 grad(E)=34.928 E(BOND)=2243.258 E(ANGL)=1972.462 | | E(DIHE)=1525.485 E(IMPR)=215.633 E(VDW )=444.994 E(ELEC)=-15119.239 | | E(HARM)=0.000 E(CDIH)=13.081 E(NCS )=0.000 E(NOE )=27.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1448.431 E(kin)=7095.820 temperature=502.219 | | Etotal =-8544.251 grad(E)=35.071 E(BOND)=2201.856 E(ANGL)=2050.658 | | E(DIHE)=1526.277 E(IMPR)=222.408 E(VDW )=452.321 E(ELEC)=-15050.728 | | E(HARM)=0.000 E(CDIH)=18.887 E(NCS )=0.000 E(NOE )=34.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.356 E(kin)=39.831 temperature=2.819 | | Etotal =85.169 grad(E)=0.306 E(BOND)=36.996 E(ANGL)=40.513 | | E(DIHE)=8.336 E(IMPR)=6.035 E(VDW )=18.996 E(ELEC)=37.586 | | E(HARM)=0.000 E(CDIH)=5.627 E(NCS )=0.000 E(NOE )=6.671 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-874.635 E(kin)=7086.358 temperature=501.550 | | Etotal =-7960.993 grad(E)=35.791 E(BOND)=2278.479 E(ANGL)=2026.621 | | E(DIHE)=1591.225 E(IMPR)=224.014 E(VDW )=503.904 E(ELEC)=-14634.974 | | E(HARM)=0.000 E(CDIH)=16.869 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 450 steps ----------------------- | E(kin)+E(total)=466.254 E(kin)=57.814 temperature=4.092 | | Etotal =465.430 grad(E)=0.683 E(BOND)=80.191 E(ANGL)=53.420 | | E(DIHE)=79.048 E(IMPR)=19.402 E(VDW )=100.045 E(ELEC)=344.302 | | E(HARM)=0.000 E(CDIH)=4.726 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 509298 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1532.777 E(kin)=7090.959 temperature=501.875 | | Etotal =-8623.736 grad(E)=34.233 E(BOND)=2181.690 E(ANGL)=2036.010 | | E(DIHE)=1527.813 E(IMPR)=254.949 E(VDW )=431.139 E(ELEC)=-15114.135 | | E(HARM)=0.000 E(CDIH)=26.804 E(NCS )=0.000 E(NOE )=31.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1573.348 E(kin)=7056.536 temperature=499.439 | | Etotal =-8629.884 grad(E)=34.915 E(BOND)=2187.390 E(ANGL)=2041.356 | | E(DIHE)=1517.548 E(IMPR)=244.381 E(VDW )=449.458 E(ELEC)=-15121.861 | | E(HARM)=0.000 E(CDIH)=19.515 E(NCS )=0.000 E(NOE )=32.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.924 E(kin)=55.519 temperature=3.929 | | Etotal =68.698 grad(E)=0.523 E(BOND)=41.618 E(ANGL)=41.319 | | E(DIHE)=9.119 E(IMPR)=11.758 E(VDW )=19.543 E(ELEC)=25.320 | | E(HARM)=0.000 E(CDIH)=5.433 E(NCS )=0.000 E(NOE )=3.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-944.506 E(kin)=7083.376 temperature=501.339 | | Etotal =-8027.882 grad(E)=35.704 E(BOND)=2269.370 E(ANGL)=2028.094 | | E(DIHE)=1583.857 E(IMPR)=226.051 E(VDW )=498.460 E(ELEC)=-14683.662 | | E(HARM)=0.000 E(CDIH)=17.134 E(NCS )=0.000 E(NOE )=32.814 | | 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 500 steps ----------------------- | E(kin)+E(total)=489.605 E(kin)=58.279 temperature=4.125 | | Etotal =485.491 grad(E)=0.719 E(BOND)=81.899 E(ANGL)=52.522 | | E(DIHE)=78.234 E(IMPR)=19.747 E(VDW )=96.505 E(ELEC)=357.895 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=6.429 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522462 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1588.520 E(kin)=7070.057 temperature=500.396 | | Etotal =-8658.577 grad(E)=34.778 E(BOND)=2208.347 E(ANGL)=2001.672 | | E(DIHE)=1536.477 E(IMPR)=241.291 E(VDW )=469.523 E(ELEC)=-15151.624 | | E(HARM)=0.000 E(CDIH)=19.140 E(NCS )=0.000 E(NOE )=16.597 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1521.023 E(kin)=7072.064 temperature=500.538 | | Etotal =-8593.086 grad(E)=35.040 E(BOND)=2189.775 E(ANGL)=2022.556 | | E(DIHE)=1524.310 E(IMPR)=242.811 E(VDW )=428.686 E(ELEC)=-15046.942 | | E(HARM)=0.000 E(CDIH)=21.641 E(NCS )=0.000 E(NOE )=24.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.962 E(kin)=46.152 temperature=3.266 | | Etotal =64.319 grad(E)=0.407 E(BOND)=35.161 E(ANGL)=37.368 | | E(DIHE)=8.044 E(IMPR)=9.700 E(VDW )=15.583 E(ELEC)=46.084 | | E(HARM)=0.000 E(CDIH)=4.699 E(NCS )=0.000 E(NOE )=6.066 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-996.917 E(kin)=7082.347 temperature=501.266 | | Etotal =-8079.264 grad(E)=35.643 E(BOND)=2262.134 E(ANGL)=2027.591 | | E(DIHE)=1578.444 E(IMPR)=227.575 E(VDW )=492.117 E(ELEC)=-14716.688 | | E(HARM)=0.000 E(CDIH)=17.544 E(NCS )=0.000 E(NOE )=32.019 | | 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 550 steps ----------------------- | E(kin)+E(total)=495.508 E(kin)=57.375 temperature=4.061 | | Etotal =490.970 grad(E)=0.722 E(BOND)=82.059 E(ANGL)=51.354 | | E(DIHE)=76.570 E(IMPR)=19.653 E(VDW )=94.292 E(ELEC)=357.133 | | E(HARM)=0.000 E(CDIH)=5.021 E(NCS )=0.000 E(NOE )=6.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527866 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1696.070 E(kin)=7049.384 temperature=498.933 | | Etotal =-8745.454 grad(E)=34.627 E(BOND)=2194.305 E(ANGL)=2016.343 | | E(DIHE)=1532.614 E(IMPR)=228.426 E(VDW )=451.783 E(ELEC)=-15215.399 | | E(HARM)=0.000 E(CDIH)=21.402 E(NCS )=0.000 E(NOE )=25.071 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.106 E(kin)=7077.018 temperature=500.889 | | Etotal =-8723.124 grad(E)=34.967 E(BOND)=2181.922 E(ANGL)=2016.902 | | E(DIHE)=1540.341 E(IMPR)=237.957 E(VDW )=412.257 E(ELEC)=-15163.706 | | E(HARM)=0.000 E(CDIH)=20.722 E(NCS )=0.000 E(NOE )=30.480 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.350 E(kin)=41.387 temperature=2.929 | | Etotal =55.005 grad(E)=0.338 E(BOND)=34.960 E(ANGL)=36.284 | | E(DIHE)=7.459 E(IMPR)=4.045 E(VDW )=37.277 E(ELEC)=31.897 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=5.596 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1051.016 E(kin)=7081.903 temperature=501.234 | | Etotal =-8132.919 grad(E)=35.587 E(BOND)=2255.450 E(ANGL)=2026.700 | | E(DIHE)=1575.269 E(IMPR)=228.440 E(VDW )=485.462 E(ELEC)=-14753.939 | | E(HARM)=0.000 E(CDIH)=17.808 E(NCS )=0.000 E(NOE )=31.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=507.349 E(kin)=56.236 temperature=3.980 | | Etotal =502.875 grad(E)=0.722 E(BOND)=82.255 E(ANGL)=50.358 | | E(DIHE)=74.094 E(IMPR)=19.070 E(VDW )=93.557 E(ELEC)=363.682 | | E(HARM)=0.000 E(CDIH)=5.038 E(NCS )=0.000 E(NOE )=6.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 533808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536251 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1696.357 E(kin)=7024.215 temperature=497.151 | | Etotal =-8720.571 grad(E)=35.011 E(BOND)=2219.171 E(ANGL)=2054.961 | | E(DIHE)=1537.404 E(IMPR)=252.852 E(VDW )=420.912 E(ELEC)=-15232.441 | | E(HARM)=0.000 E(CDIH)=7.176 E(NCS )=0.000 E(NOE )=19.395 | | 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)=-1695.246 E(kin)=7064.581 temperature=500.008 | | Etotal =-8759.827 grad(E)=34.881 E(BOND)=2174.070 E(ANGL)=2001.739 | | E(DIHE)=1529.799 E(IMPR)=236.862 E(VDW )=423.717 E(ELEC)=-15176.210 | | E(HARM)=0.000 E(CDIH)=18.509 E(NCS )=0.000 E(NOE )=31.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.696 E(kin)=40.661 temperature=2.878 | | Etotal =42.910 grad(E)=0.351 E(BOND)=35.686 E(ANGL)=28.398 | | E(DIHE)=8.457 E(IMPR)=10.473 E(VDW )=16.102 E(ELEC)=47.601 | | E(HARM)=0.000 E(CDIH)=5.176 E(NCS )=0.000 E(NOE )=4.844 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1100.572 E(kin)=7080.571 temperature=501.140 | | Etotal =-8181.143 grad(E)=35.533 E(BOND)=2249.190 E(ANGL)=2024.780 | | E(DIHE)=1571.771 E(IMPR)=229.088 E(VDW )=480.712 E(ELEC)=-14786.422 | | E(HARM)=0.000 E(CDIH)=17.862 E(NCS )=0.000 E(NOE )=31.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=516.801 E(kin)=55.387 temperature=3.920 | | Etotal =511.350 grad(E)=0.726 E(BOND)=82.545 E(ANGL)=49.468 | | E(DIHE)=72.249 E(IMPR)=18.686 E(VDW )=91.489 E(ELEC)=367.323 | | E(HARM)=0.000 E(CDIH)=5.052 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 | ------------------------------------------------------------------------------- NBONDS: found 539749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545001 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1768.191 E(kin)=7003.397 temperature=495.678 | | Etotal =-8771.588 grad(E)=35.243 E(BOND)=2233.811 E(ANGL)=2013.315 | | E(DIHE)=1520.802 E(IMPR)=235.187 E(VDW )=250.488 E(ELEC)=-15086.884 | | E(HARM)=0.000 E(CDIH)=26.426 E(NCS )=0.000 E(NOE )=35.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1728.818 E(kin)=7074.009 temperature=500.676 | | Etotal =-8802.827 grad(E)=34.840 E(BOND)=2172.506 E(ANGL)=2015.298 | | E(DIHE)=1525.059 E(IMPR)=241.038 E(VDW )=366.121 E(ELEC)=-15164.736 | | E(HARM)=0.000 E(CDIH)=16.437 E(NCS )=0.000 E(NOE )=25.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.545 E(kin)=34.552 temperature=2.446 | | Etotal =45.143 grad(E)=0.204 E(BOND)=36.038 E(ANGL)=38.631 | | E(DIHE)=9.573 E(IMPR)=8.406 E(VDW )=50.551 E(ELEC)=49.784 | | E(HARM)=0.000 E(CDIH)=5.667 E(NCS )=0.000 E(NOE )=5.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1145.447 E(kin)=7080.102 temperature=501.107 | | Etotal =-8225.549 grad(E)=35.483 E(BOND)=2243.713 E(ANGL)=2024.103 | | E(DIHE)=1568.434 E(IMPR)=229.941 E(VDW )=472.527 E(ELEC)=-14813.444 | | E(HARM)=0.000 E(CDIH)=17.761 E(NCS )=0.000 E(NOE )=31.416 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=523.703 E(kin)=54.192 temperature=3.836 | | Etotal =518.249 grad(E)=0.724 E(BOND)=82.521 E(ANGL)=48.835 | | E(DIHE)=70.699 E(IMPR)=18.405 E(VDW )=93.946 E(ELEC)=367.367 | | E(HARM)=0.000 E(CDIH)=5.112 E(NCS )=0.000 E(NOE )=6.796 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 546279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1721.339 E(kin)=7127.547 temperature=504.465 | | Etotal =-8848.886 grad(E)=34.736 E(BOND)=2141.061 E(ANGL)=2079.515 | | E(DIHE)=1503.841 E(IMPR)=242.355 E(VDW )=459.629 E(ELEC)=-15326.000 | | E(HARM)=0.000 E(CDIH)=19.446 E(NCS )=0.000 E(NOE )=31.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.962 E(kin)=7060.371 temperature=499.710 | | Etotal =-8854.334 grad(E)=34.745 E(BOND)=2162.557 E(ANGL)=2001.929 | | E(DIHE)=1508.588 E(IMPR)=238.405 E(VDW )=339.878 E(ELEC)=-15153.768 | | E(HARM)=0.000 E(CDIH)=20.148 E(NCS )=0.000 E(NOE )=27.929 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.802 E(kin)=56.248 temperature=3.981 | | Etotal =74.437 grad(E)=0.374 E(BOND)=46.672 E(ANGL)=29.366 | | E(DIHE)=4.129 E(IMPR)=3.612 E(VDW )=96.583 E(ELEC)=84.979 | | E(HARM)=0.000 E(CDIH)=5.314 E(NCS )=0.000 E(NOE )=5.959 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1188.681 E(kin)=7078.787 temperature=501.014 | | Etotal =-8267.468 grad(E)=35.434 E(BOND)=2238.302 E(ANGL)=2022.625 | | E(DIHE)=1564.445 E(IMPR)=230.505 E(VDW )=463.684 E(ELEC)=-14836.132 | | E(HARM)=0.000 E(CDIH)=17.920 E(NCS )=0.000 E(NOE )=31.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=531.327 E(kin)=54.554 temperature=3.861 | | Etotal =525.021 grad(E)=0.730 E(BOND)=83.131 E(ANGL)=48.104 | | E(DIHE)=69.923 E(IMPR)=17.930 E(VDW )=99.771 E(ELEC)=365.580 | | E(HARM)=0.000 E(CDIH)=5.160 E(NCS )=0.000 E(NOE )=6.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1915.319 E(kin)=7142.158 temperature=505.499 | | Etotal =-9057.477 grad(E)=34.651 E(BOND)=2095.819 E(ANGL)=2020.824 | | E(DIHE)=1496.223 E(IMPR)=246.253 E(VDW )=362.696 E(ELEC)=-15318.719 | | E(HARM)=0.000 E(CDIH)=11.849 E(NCS )=0.000 E(NOE )=27.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1819.359 E(kin)=7089.733 temperature=501.788 | | Etotal =-8909.092 grad(E)=34.769 E(BOND)=2175.753 E(ANGL)=2041.492 | | E(DIHE)=1500.299 E(IMPR)=244.200 E(VDW )=399.585 E(ELEC)=-15318.695 | | E(HARM)=0.000 E(CDIH)=19.051 E(NCS )=0.000 E(NOE )=29.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.636 E(kin)=44.935 temperature=3.180 | | Etotal =71.665 grad(E)=0.389 E(BOND)=45.104 E(ANGL)=34.285 | | E(DIHE)=8.177 E(IMPR)=6.732 E(VDW )=24.892 E(ELEC)=40.501 | | E(HARM)=0.000 E(CDIH)=4.544 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1228.099 E(kin)=7079.471 temperature=501.062 | | Etotal =-8307.569 grad(E)=35.392 E(BOND)=2234.393 E(ANGL)=2023.804 | | E(DIHE)=1560.436 E(IMPR)=231.361 E(VDW )=459.678 E(ELEC)=-14866.292 | | E(HARM)=0.000 E(CDIH)=17.990 E(NCS )=0.000 E(NOE )=31.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=536.790 E(kin)=54.068 temperature=3.827 | | Etotal =531.848 grad(E)=0.731 E(BOND)=82.676 E(ANGL)=47.578 | | E(DIHE)=69.490 E(IMPR)=17.754 E(VDW )=98.039 E(ELEC)=372.885 | | E(HARM)=0.000 E(CDIH)=5.131 E(NCS )=0.000 E(NOE )=6.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559457 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1794.422 E(kin)=7090.629 temperature=501.852 | | Etotal =-8885.051 grad(E)=35.018 E(BOND)=2099.273 E(ANGL)=2113.326 | | E(DIHE)=1483.356 E(IMPR)=258.836 E(VDW )=348.632 E(ELEC)=-15237.002 | | E(HARM)=0.000 E(CDIH)=21.413 E(NCS )=0.000 E(NOE )=27.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1891.026 E(kin)=7049.619 temperature=498.949 | | Etotal =-8940.645 grad(E)=34.696 E(BOND)=2161.646 E(ANGL)=2031.262 | | E(DIHE)=1493.221 E(IMPR)=248.558 E(VDW )=410.592 E(ELEC)=-15340.970 | | E(HARM)=0.000 E(CDIH)=20.809 E(NCS )=0.000 E(NOE )=34.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.334 E(kin)=56.257 temperature=3.982 | | Etotal =77.058 grad(E)=0.440 E(BOND)=41.582 E(ANGL)=37.818 | | E(DIHE)=12.753 E(IMPR)=5.770 E(VDW )=56.553 E(ELEC)=52.681 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=9.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1267.094 E(kin)=7077.715 temperature=500.938 | | Etotal =-8344.809 grad(E)=35.351 E(BOND)=2230.114 E(ANGL)=2024.242 | | E(DIHE)=1556.482 E(IMPR)=232.373 E(VDW )=456.790 E(ELEC)=-14894.215 | | E(HARM)=0.000 E(CDIH)=18.156 E(NCS )=0.000 E(NOE )=31.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=543.748 E(kin)=54.652 temperature=3.868 | | Etotal =537.365 grad(E)=0.736 E(BOND)=82.631 E(ANGL)=47.093 | | E(DIHE)=69.315 E(IMPR)=17.748 E(VDW )=96.787 E(ELEC)=378.816 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=6.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563923 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1915.571 E(kin)=7059.733 temperature=499.665 | | Etotal =-8975.304 grad(E)=34.252 E(BOND)=2118.988 E(ANGL)=2028.363 | | E(DIHE)=1510.634 E(IMPR)=244.549 E(VDW )=396.475 E(ELEC)=-15329.457 | | E(HARM)=0.000 E(CDIH)=18.720 E(NCS )=0.000 E(NOE )=36.423 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1851.005 E(kin)=7076.845 temperature=500.876 | | Etotal =-8927.850 grad(E)=34.677 E(BOND)=2160.130 E(ANGL)=2036.536 | | E(DIHE)=1493.569 E(IMPR)=246.034 E(VDW )=405.592 E(ELEC)=-15317.068 | | E(HARM)=0.000 E(CDIH)=19.555 E(NCS )=0.000 E(NOE )=27.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.760 E(kin)=51.655 temperature=3.656 | | Etotal =60.357 grad(E)=0.272 E(BOND)=45.826 E(ANGL)=34.600 | | E(DIHE)=15.014 E(IMPR)=8.506 E(VDW )=31.307 E(ELEC)=51.344 | | E(HARM)=0.000 E(CDIH)=4.005 E(NCS )=0.000 E(NOE )=3.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1299.534 E(kin)=7077.667 temperature=500.934 | | Etotal =-8377.200 grad(E)=35.314 E(BOND)=2226.226 E(ANGL)=2024.925 | | E(DIHE)=1552.987 E(IMPR)=233.132 E(VDW )=453.946 E(ELEC)=-14917.707 | | E(HARM)=0.000 E(CDIH)=18.234 E(NCS )=0.000 E(NOE )=31.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=545.161 E(kin)=54.490 temperature=3.857 | | Etotal =539.219 grad(E)=0.734 E(BOND)=82.597 E(ANGL)=46.572 | | E(DIHE)=68.977 E(IMPR)=17.644 E(VDW )=95.075 E(ELEC)=380.864 | | E(HARM)=0.000 E(CDIH)=5.081 E(NCS )=0.000 E(NOE )=6.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1882.010 E(kin)=7080.240 temperature=501.117 | | Etotal =-8962.250 grad(E)=34.486 E(BOND)=2084.201 E(ANGL)=2076.316 | | E(DIHE)=1490.244 E(IMPR)=232.597 E(VDW )=459.941 E(ELEC)=-15367.822 | | E(HARM)=0.000 E(CDIH)=26.579 E(NCS )=0.000 E(NOE )=35.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1895.103 E(kin)=7061.645 temperature=499.801 | | Etotal =-8956.748 grad(E)=34.640 E(BOND)=2153.559 E(ANGL)=2045.523 | | E(DIHE)=1502.532 E(IMPR)=242.566 E(VDW )=398.881 E(ELEC)=-15350.497 | | E(HARM)=0.000 E(CDIH)=19.103 E(NCS )=0.000 E(NOE )=31.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.402 E(kin)=54.143 temperature=3.832 | | Etotal =59.340 grad(E)=0.430 E(BOND)=56.970 E(ANGL)=34.533 | | E(DIHE)=7.582 E(IMPR)=12.026 E(VDW )=55.966 E(ELEC)=53.583 | | E(HARM)=0.000 E(CDIH)=3.962 E(NCS )=0.000 E(NOE )=6.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1330.880 E(kin)=7076.823 temperature=500.875 | | Etotal =-8407.703 grad(E)=35.278 E(BOND)=2222.401 E(ANGL)=2026.010 | | E(DIHE)=1550.331 E(IMPR)=233.628 E(VDW )=451.048 E(ELEC)=-14940.485 | | E(HARM)=0.000 E(CDIH)=18.280 E(NCS )=0.000 E(NOE )=31.084 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=547.063 E(kin)=54.589 temperature=3.864 | | Etotal =540.728 grad(E)=0.737 E(BOND)=83.050 E(ANGL)=46.246 | | E(DIHE)=68.098 E(IMPR)=17.521 E(VDW )=94.231 E(ELEC)=383.293 | | E(HARM)=0.000 E(CDIH)=5.032 E(NCS )=0.000 E(NOE )=6.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571344 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1968.778 E(kin)=7100.816 temperature=502.573 | | Etotal =-9069.594 grad(E)=34.437 E(BOND)=2087.522 E(ANGL)=2026.055 | | E(DIHE)=1505.325 E(IMPR)=225.366 E(VDW )=336.421 E(ELEC)=-15296.281 | | E(HARM)=0.000 E(CDIH)=14.164 E(NCS )=0.000 E(NOE )=31.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1957.426 E(kin)=7075.776 temperature=500.801 | | Etotal =-9033.202 grad(E)=34.570 E(BOND)=2151.194 E(ANGL)=2006.048 | | E(DIHE)=1480.282 E(IMPR)=233.908 E(VDW )=372.883 E(ELEC)=-15328.715 | | E(HARM)=0.000 E(CDIH)=20.256 E(NCS )=0.000 E(NOE )=30.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.667 E(kin)=48.541 temperature=3.436 | | Etotal =51.099 grad(E)=0.258 E(BOND)=47.226 E(ANGL)=32.707 | | E(DIHE)=8.569 E(IMPR)=8.920 E(VDW )=29.120 E(ELEC)=42.638 | | E(HARM)=0.000 E(CDIH)=5.585 E(NCS )=0.000 E(NOE )=4.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1362.207 E(kin)=7076.771 temperature=500.871 | | Etotal =-8438.978 grad(E)=35.243 E(BOND)=2218.841 E(ANGL)=2025.011 | | E(DIHE)=1546.829 E(IMPR)=233.642 E(VDW )=447.140 E(ELEC)=-14959.896 | | E(HARM)=0.000 E(CDIH)=18.378 E(NCS )=0.000 E(NOE )=31.077 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=550.480 E(kin)=54.303 temperature=3.843 | | Etotal =544.502 grad(E)=0.737 E(BOND)=83.095 E(ANGL)=45.872 | | E(DIHE)=68.134 E(IMPR)=17.193 E(VDW )=93.639 E(ELEC)=383.168 | | E(HARM)=0.000 E(CDIH)=5.079 E(NCS )=0.000 E(NOE )=6.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1922.675 E(kin)=7106.390 temperature=502.967 | | Etotal =-9029.065 grad(E)=34.383 E(BOND)=2049.723 E(ANGL)=2091.592 | | E(DIHE)=1459.886 E(IMPR)=252.270 E(VDW )=343.726 E(ELEC)=-15264.773 | | E(HARM)=0.000 E(CDIH)=14.427 E(NCS )=0.000 E(NOE )=24.084 | | 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)=-1966.589 E(kin)=7059.228 temperature=499.629 | | Etotal =-9025.817 grad(E)=34.496 E(BOND)=2137.470 E(ANGL)=2013.904 | | E(DIHE)=1483.188 E(IMPR)=244.151 E(VDW )=299.368 E(ELEC)=-15250.518 | | E(HARM)=0.000 E(CDIH)=18.832 E(NCS )=0.000 E(NOE )=27.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.480 E(kin)=36.846 temperature=2.608 | | Etotal =40.206 grad(E)=0.177 E(BOND)=41.362 E(ANGL)=25.453 | | E(DIHE)=11.068 E(IMPR)=7.532 E(VDW )=25.853 E(ELEC)=35.542 | | E(HARM)=0.000 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=5.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1390.987 E(kin)=7075.936 temperature=500.812 | | Etotal =-8466.923 grad(E)=35.207 E(BOND)=2214.966 E(ANGL)=2024.483 | | E(DIHE)=1543.798 E(IMPR)=234.143 E(VDW )=440.103 E(ELEC)=-14973.736 | | E(HARM)=0.000 E(CDIH)=18.400 E(NCS )=0.000 E(NOE )=30.921 | | 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 1050 steps ----------------------- | E(kin)+E(total)=552.431 E(kin)=53.731 temperature=3.803 | | Etotal =545.948 grad(E)=0.738 E(BOND)=83.413 E(ANGL)=45.171 | | E(DIHE)=67.902 E(IMPR)=17.007 E(VDW )=96.813 E(ELEC)=379.101 | | E(HARM)=0.000 E(CDIH)=5.133 E(NCS )=0.000 E(NOE )=6.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574592 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574782 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2045.909 E(kin)=7062.042 temperature=499.829 | | Etotal =-9107.952 grad(E)=34.290 E(BOND)=2074.612 E(ANGL)=1925.133 | | E(DIHE)=1471.255 E(IMPR)=236.441 E(VDW )=414.651 E(ELEC)=-15296.064 | | E(HARM)=0.000 E(CDIH)=30.060 E(NCS )=0.000 E(NOE )=35.961 | | 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)=-1955.435 E(kin)=7078.813 temperature=501.016 | | Etotal =-9034.248 grad(E)=34.491 E(BOND)=2153.028 E(ANGL)=1987.366 | | E(DIHE)=1468.699 E(IMPR)=244.587 E(VDW )=368.307 E(ELEC)=-15306.579 | | E(HARM)=0.000 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=30.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.113 E(kin)=40.135 temperature=2.841 | | Etotal =67.874 grad(E)=0.305 E(BOND)=47.485 E(ANGL)=48.541 | | E(DIHE)=5.034 E(IMPR)=5.542 E(VDW )=56.754 E(ELEC)=73.032 | | E(HARM)=0.000 E(CDIH)=4.534 E(NCS )=0.000 E(NOE )=4.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1416.644 E(kin)=7076.066 temperature=500.821 | | Etotal =-8492.710 grad(E)=35.175 E(BOND)=2212.151 E(ANGL)=2022.795 | | E(DIHE)=1540.385 E(IMPR)=234.618 E(VDW )=436.839 E(ELEC)=-14988.865 | | E(HARM)=0.000 E(CDIH)=18.474 E(NCS )=0.000 E(NOE )=30.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=552.479 E(kin)=53.192 temperature=3.765 | | Etotal =546.521 grad(E)=0.739 E(BOND)=83.129 E(ANGL)=45.985 | | E(DIHE)=68.169 E(IMPR)=16.800 E(VDW )=96.524 E(ELEC)=377.139 | | E(HARM)=0.000 E(CDIH)=5.118 E(NCS )=0.000 E(NOE )=6.618 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574481 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1985.498 E(kin)=7051.656 temperature=499.093 | | Etotal =-9037.154 grad(E)=34.448 E(BOND)=2152.365 E(ANGL)=1982.450 | | E(DIHE)=1490.529 E(IMPR)=223.395 E(VDW )=274.392 E(ELEC)=-15211.425 | | E(HARM)=0.000 E(CDIH)=17.512 E(NCS )=0.000 E(NOE )=33.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2018.804 E(kin)=7056.968 temperature=499.469 | | Etotal =-9075.773 grad(E)=34.468 E(BOND)=2138.539 E(ANGL)=1981.948 | | E(DIHE)=1478.722 E(IMPR)=224.345 E(VDW )=330.392 E(ELEC)=-15281.720 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=33.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.972 E(kin)=49.582 temperature=3.509 | | Etotal =57.991 grad(E)=0.288 E(BOND)=33.481 E(ANGL)=34.048 | | E(DIHE)=7.090 E(IMPR)=3.269 E(VDW )=31.433 E(ELEC)=43.065 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=3.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1442.825 E(kin)=7075.236 temperature=500.762 | | Etotal =-8518.061 grad(E)=35.144 E(BOND)=2208.950 E(ANGL)=2021.019 | | E(DIHE)=1537.704 E(IMPR)=234.171 E(VDW )=432.211 E(ELEC)=-15001.598 | | E(HARM)=0.000 E(CDIH)=18.483 E(NCS )=0.000 E(NOE )=30.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=554.164 E(kin)=53.183 temperature=3.764 | | Etotal =547.708 grad(E)=0.739 E(BOND)=82.970 E(ANGL)=46.286 | | E(DIHE)=67.862 E(IMPR)=16.577 E(VDW )=97.087 E(ELEC)=373.761 | | E(HARM)=0.000 E(CDIH)=5.116 E(NCS )=0.000 E(NOE )=6.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1931.229 E(kin)=7088.889 temperature=501.729 | | Etotal =-9020.118 grad(E)=34.255 E(BOND)=2177.233 E(ANGL)=1969.907 | | E(DIHE)=1482.452 E(IMPR)=240.176 E(VDW )=286.392 E(ELEC)=-15222.296 | | E(HARM)=0.000 E(CDIH)=24.162 E(NCS )=0.000 E(NOE )=21.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1958.972 E(kin)=7057.748 temperature=499.525 | | Etotal =-9016.720 grad(E)=34.536 E(BOND)=2143.245 E(ANGL)=2025.195 | | E(DIHE)=1473.937 E(IMPR)=235.018 E(VDW )=290.907 E(ELEC)=-15229.851 | | E(HARM)=0.000 E(CDIH)=17.368 E(NCS )=0.000 E(NOE )=27.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.847 E(kin)=51.272 temperature=3.629 | | Etotal =57.008 grad(E)=0.443 E(BOND)=44.193 E(ANGL)=35.805 | | E(DIHE)=10.194 E(IMPR)=6.507 E(VDW )=28.408 E(ELEC)=35.115 | | E(HARM)=0.000 E(CDIH)=3.837 E(NCS )=0.000 E(NOE )=2.992 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1464.331 E(kin)=7074.507 temperature=500.711 | | Etotal =-8538.838 grad(E)=35.119 E(BOND)=2206.212 E(ANGL)=2021.193 | | E(DIHE)=1535.047 E(IMPR)=234.206 E(VDW )=426.324 E(ELEC)=-15011.108 | | E(HARM)=0.000 E(CDIH)=18.437 E(NCS )=0.000 E(NOE )=30.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=552.235 E(kin)=53.220 temperature=3.767 | | Etotal =545.480 grad(E)=0.739 E(BOND)=82.770 E(ANGL)=45.905 | | E(DIHE)=67.676 E(IMPR)=16.284 E(VDW )=99.318 E(ELEC)=368.793 | | E(HARM)=0.000 E(CDIH)=5.074 E(NCS )=0.000 E(NOE )=6.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 574250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574197 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574277 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574374 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1832.913 E(kin)=7084.029 temperature=501.385 | | Etotal =-8916.942 grad(E)=34.459 E(BOND)=2121.544 E(ANGL)=1995.085 | | E(DIHE)=1497.677 E(IMPR)=221.338 E(VDW )=237.129 E(ELEC)=-15031.070 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=28.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1879.082 E(kin)=7052.303 temperature=499.139 | | Etotal =-8931.384 grad(E)=34.691 E(BOND)=2152.075 E(ANGL)=2028.532 | | E(DIHE)=1487.054 E(IMPR)=227.678 E(VDW )=256.132 E(ELEC)=-15134.306 | | E(HARM)=0.000 E(CDIH)=18.462 E(NCS )=0.000 E(NOE )=32.990 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.406 E(kin)=39.990 temperature=2.830 | | Etotal =60.614 grad(E)=0.307 E(BOND)=33.982 E(ANGL)=34.657 | | E(DIHE)=5.495 E(IMPR)=5.146 E(VDW )=23.010 E(ELEC)=64.835 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=6.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1480.921 E(kin)=7073.619 temperature=500.648 | | Etotal =-8554.540 grad(E)=35.102 E(BOND)=2204.047 E(ANGL)=2021.487 | | E(DIHE)=1533.127 E(IMPR)=233.945 E(VDW )=419.516 E(ELEC)=-15016.036 | | E(HARM)=0.000 E(CDIH)=18.438 E(NCS )=0.000 E(NOE )=30.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=547.230 E(kin)=52.933 temperature=3.746 | | Etotal =540.103 grad(E)=0.732 E(BOND)=82.071 E(ANGL)=45.531 | | E(DIHE)=66.981 E(IMPR)=16.039 E(VDW )=102.971 E(ELEC)=362.379 | | E(HARM)=0.000 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=6.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574670 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574600 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574721 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1687.706 E(kin)=7041.842 temperature=498.399 | | Etotal =-8729.548 grad(E)=34.601 E(BOND)=2162.310 E(ANGL)=2021.487 | | E(DIHE)=1476.338 E(IMPR)=226.689 E(VDW )=219.746 E(ELEC)=-14882.172 | | E(HARM)=0.000 E(CDIH)=13.942 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.570 E(kin)=7045.598 temperature=498.665 | | Etotal =-8858.168 grad(E)=34.762 E(BOND)=2153.357 E(ANGL)=1990.865 | | E(DIHE)=1489.903 E(IMPR)=220.230 E(VDW )=219.322 E(ELEC)=-14980.805 | | E(HARM)=0.000 E(CDIH)=20.732 E(NCS )=0.000 E(NOE )=28.229 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.457 E(kin)=44.423 temperature=3.144 | | Etotal =76.580 grad(E)=0.308 E(BOND)=31.712 E(ANGL)=47.472 | | E(DIHE)=15.638 E(IMPR)=4.185 E(VDW )=32.121 E(ELEC)=53.025 | | E(HARM)=0.000 E(CDIH)=8.583 E(NCS )=0.000 E(NOE )=4.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1493.676 E(kin)=7072.541 temperature=500.572 | | Etotal =-8566.218 grad(E)=35.089 E(BOND)=2202.097 E(ANGL)=2020.309 | | E(DIHE)=1531.464 E(IMPR)=233.418 E(VDW )=411.816 E(ELEC)=-15014.681 | | E(HARM)=0.000 E(CDIH)=18.526 E(NCS )=0.000 E(NOE )=30.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=540.447 E(kin)=52.907 temperature=3.745 | | Etotal =533.035 grad(E)=0.723 E(BOND)=81.304 E(ANGL)=45.986 | | E(DIHE)=66.275 E(IMPR)=15.968 E(VDW )=108.245 E(ELEC)=355.559 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=6.452 | | 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 574914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574812 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1712.870 E(kin)=7080.539 temperature=501.138 | | Etotal =-8793.409 grad(E)=35.192 E(BOND)=2196.765 E(ANGL)=1960.386 | | E(DIHE)=1477.806 E(IMPR)=244.861 E(VDW )=194.019 E(ELEC)=-14910.181 | | E(HARM)=0.000 E(CDIH)=14.125 E(NCS )=0.000 E(NOE )=28.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1685.992 E(kin)=7070.118 temperature=500.400 | | Etotal =-8756.110 grad(E)=34.955 E(BOND)=2178.594 E(ANGL)=2034.563 | | E(DIHE)=1484.386 E(IMPR)=230.953 E(VDW )=228.151 E(ELEC)=-14955.924 | | E(HARM)=0.000 E(CDIH)=18.936 E(NCS )=0.000 E(NOE )=24.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.139 E(kin)=46.008 temperature=3.256 | | Etotal =51.143 grad(E)=0.364 E(BOND)=43.338 E(ANGL)=45.928 | | E(DIHE)=8.228 E(IMPR)=9.765 E(VDW )=19.911 E(ELEC)=40.123 | | E(HARM)=0.000 E(CDIH)=4.619 E(NCS )=0.000 E(NOE )=4.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1500.799 E(kin)=7072.452 temperature=500.565 | | Etotal =-8573.251 grad(E)=35.084 E(BOND)=2201.227 E(ANGL)=2020.837 | | E(DIHE)=1529.721 E(IMPR)=233.326 E(VDW )=405.014 E(ELEC)=-15012.505 | | E(HARM)=0.000 E(CDIH)=18.541 E(NCS )=0.000 E(NOE )=30.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=531.604 E(kin)=52.669 temperature=3.728 | | Etotal =524.391 grad(E)=0.713 E(BOND)=80.341 E(ANGL)=46.063 | | E(DIHE)=65.661 E(IMPR)=15.789 E(VDW )=111.807 E(ELEC)=349.174 | | E(HARM)=0.000 E(CDIH)=5.240 E(NCS )=0.000 E(NOE )=6.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574180 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1870.735 E(kin)=7018.362 temperature=496.737 | | Etotal =-8889.096 grad(E)=34.802 E(BOND)=2184.489 E(ANGL)=1980.676 | | E(DIHE)=1455.014 E(IMPR)=240.055 E(VDW )=104.093 E(ELEC)=-14908.264 | | E(HARM)=0.000 E(CDIH)=21.128 E(NCS )=0.000 E(NOE )=33.714 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1791.387 E(kin)=7082.065 temperature=501.246 | | Etotal =-8873.453 grad(E)=34.848 E(BOND)=2160.425 E(ANGL)=2017.336 | | E(DIHE)=1471.698 E(IMPR)=231.561 E(VDW )=139.579 E(ELEC)=-14944.747 | | E(HARM)=0.000 E(CDIH)=15.716 E(NCS )=0.000 E(NOE )=34.980 | | 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)=61.782 E(kin)=51.689 temperature=3.658 | | Etotal =79.678 grad(E)=0.477 E(BOND)=51.989 E(ANGL)=46.825 | | E(DIHE)=8.348 E(IMPR)=7.450 E(VDW )=27.288 E(ELEC)=35.247 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1511.177 E(kin)=7072.795 temperature=500.590 | | Etotal =-8583.972 grad(E)=35.075 E(BOND)=2199.770 E(ANGL)=2020.712 | | E(DIHE)=1527.649 E(IMPR)=233.263 E(VDW )=395.534 E(ELEC)=-15010.085 | | E(HARM)=0.000 E(CDIH)=18.440 E(NCS )=0.000 E(NOE )=30.745 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=524.932 E(kin)=52.665 temperature=3.727 | | Etotal =518.166 grad(E)=0.708 E(BOND)=79.863 E(ANGL)=46.095 | | E(DIHE)=65.389 E(IMPR)=15.571 E(VDW )=120.447 E(ELEC)=343.177 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=6.644 | | 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 574237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573634 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1706.811 E(kin)=6999.372 temperature=495.393 | | Etotal =-8706.183 grad(E)=35.343 E(BOND)=2243.482 E(ANGL)=2013.929 | | E(DIHE)=1482.647 E(IMPR)=221.666 E(VDW )=238.130 E(ELEC)=-14948.308 | | E(HARM)=0.000 E(CDIH)=13.496 E(NCS )=0.000 E(NOE )=28.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1793.789 E(kin)=7045.548 temperature=498.661 | | Etotal =-8839.338 grad(E)=34.742 E(BOND)=2138.056 E(ANGL)=2004.859 | | E(DIHE)=1474.130 E(IMPR)=227.785 E(VDW )=127.367 E(ELEC)=-14857.617 | | E(HARM)=0.000 E(CDIH)=17.115 E(NCS )=0.000 E(NOE )=28.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.993 E(kin)=43.420 temperature=3.073 | | Etotal =69.796 grad(E)=0.409 E(BOND)=48.103 E(ANGL)=37.825 | | E(DIHE)=12.376 E(IMPR)=7.136 E(VDW )=30.192 E(ELEC)=42.275 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=2.149 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-1520.923 E(kin)=7071.856 temperature=500.523 | | Etotal =-8592.778 grad(E)=35.064 E(BOND)=2197.642 E(ANGL)=2020.165 | | E(DIHE)=1525.803 E(IMPR)=233.074 E(VDW )=386.287 E(ELEC)=-15004.827 | | E(HARM)=0.000 E(CDIH)=18.395 E(NCS )=0.000 E(NOE )=30.684 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=518.457 E(kin)=52.609 temperature=3.723 | | Etotal =511.445 grad(E)=0.702 E(BOND)=79.779 E(ANGL)=45.926 | | E(DIHE)=65.030 E(IMPR)=15.390 E(VDW )=128.191 E(ELEC)=338.445 | | E(HARM)=0.000 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=6.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573156 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571731 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1741.303 E(kin)=7092.166 temperature=501.961 | | Etotal =-8833.470 grad(E)=34.776 E(BOND)=2197.472 E(ANGL)=1964.947 | | E(DIHE)=1484.368 E(IMPR)=220.408 E(VDW )=256.971 E(ELEC)=-15002.002 | | E(HARM)=0.000 E(CDIH)=18.734 E(NCS )=0.000 E(NOE )=25.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1745.107 E(kin)=7069.885 temperature=500.384 | | Etotal =-8814.992 grad(E)=34.803 E(BOND)=2146.339 E(ANGL)=2011.009 | | E(DIHE)=1480.714 E(IMPR)=222.309 E(VDW )=262.704 E(ELEC)=-14985.036 | | E(HARM)=0.000 E(CDIH)=17.002 E(NCS )=0.000 E(NOE )=29.964 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.803 E(kin)=38.237 temperature=2.706 | | Etotal =42.793 grad(E)=0.211 E(BOND)=43.069 E(ANGL)=38.970 | | E(DIHE)=5.084 E(IMPR)=5.848 E(VDW )=16.480 E(ELEC)=30.736 | | E(HARM)=0.000 E(CDIH)=3.048 E(NCS )=0.000 E(NOE )=2.383 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1528.395 E(kin)=7071.790 temperature=500.519 | | Etotal =-8600.185 grad(E)=35.055 E(BOND)=2195.931 E(ANGL)=2019.860 | | E(DIHE)=1524.300 E(IMPR)=232.716 E(VDW )=382.167 E(ELEC)=-15004.168 | | E(HARM)=0.000 E(CDIH)=18.348 E(NCS )=0.000 E(NOE )=30.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=511.356 E(kin)=52.195 temperature=3.694 | | Etotal =504.489 grad(E)=0.693 E(BOND)=79.367 E(ANGL)=45.740 | | E(DIHE)=64.454 E(IMPR)=15.292 E(VDW )=128.009 E(ELEC)=332.823 | | E(HARM)=0.000 E(CDIH)=5.187 E(NCS )=0.000 E(NOE )=6.455 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570634 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1843.954 E(kin)=7040.468 temperature=498.302 | | Etotal =-8884.422 grad(E)=34.742 E(BOND)=2209.309 E(ANGL)=1963.988 | | E(DIHE)=1482.179 E(IMPR)=250.753 E(VDW )=212.782 E(ELEC)=-15041.642 | | E(HARM)=0.000 E(CDIH)=13.873 E(NCS )=0.000 E(NOE )=24.335 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1783.478 E(kin)=7076.115 temperature=500.825 | | Etotal =-8859.593 grad(E)=34.708 E(BOND)=2147.996 E(ANGL)=2022.909 | | E(DIHE)=1481.293 E(IMPR)=233.269 E(VDW )=221.136 E(ELEC)=-15006.726 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=25.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.318 E(kin)=36.114 temperature=2.556 | | Etotal =50.067 grad(E)=0.189 E(BOND)=43.635 E(ANGL)=41.056 | | E(DIHE)=5.068 E(IMPR)=9.716 E(VDW )=39.240 E(ELEC)=20.469 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=2.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1536.624 E(kin)=7071.929 temperature=500.528 | | Etotal =-8608.553 grad(E)=35.044 E(BOND)=2194.385 E(ANGL)=2019.959 | | E(DIHE)=1522.913 E(IMPR)=232.733 E(VDW )=376.973 E(ELEC)=-15004.250 | | E(HARM)=0.000 E(CDIH)=18.226 E(NCS )=0.000 E(NOE )=30.509 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=505.095 E(kin)=51.759 temperature=3.663 | | Etotal =498.478 grad(E)=0.685 E(BOND)=78.925 E(ANGL)=45.600 | | E(DIHE)=63.866 E(IMPR)=15.144 E(VDW )=129.294 E(ELEC)=327.432 | | E(HARM)=0.000 E(CDIH)=5.169 E(NCS )=0.000 E(NOE )=6.420 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 569545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568005 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1800.231 E(kin)=7095.720 temperature=502.212 | | Etotal =-8895.951 grad(E)=34.397 E(BOND)=2129.850 E(ANGL)=1930.884 | | E(DIHE)=1503.886 E(IMPR)=230.399 E(VDW )=178.627 E(ELEC)=-14910.731 | | E(HARM)=0.000 E(CDIH)=13.686 E(NCS )=0.000 E(NOE )=27.449 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1797.317 E(kin)=7060.001 temperature=499.684 | | Etotal =-8857.317 grad(E)=34.713 E(BOND)=2149.735 E(ANGL)=1980.225 | | E(DIHE)=1491.794 E(IMPR)=240.403 E(VDW )=180.163 E(ELEC)=-14940.196 | | E(HARM)=0.000 E(CDIH)=14.793 E(NCS )=0.000 E(NOE )=25.766 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.681 E(kin)=34.061 temperature=2.411 | | Etotal =37.769 grad(E)=0.204 E(BOND)=32.632 E(ANGL)=42.424 | | E(DIHE)=8.829 E(IMPR)=10.148 E(VDW )=18.033 E(ELEC)=61.599 | | E(HARM)=0.000 E(CDIH)=5.193 E(NCS )=0.000 E(NOE )=3.460 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1544.771 E(kin)=7071.557 temperature=500.502 | | Etotal =-8616.327 grad(E)=35.034 E(BOND)=2192.990 E(ANGL)=2018.717 | | E(DIHE)=1521.940 E(IMPR)=232.973 E(VDW )=370.822 E(ELEC)=-15002.249 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=30.361 | | 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 1600 steps ----------------------- | E(kin)+E(total)=499.226 E(kin)=51.341 temperature=3.634 | | Etotal =492.579 grad(E)=0.678 E(BOND)=78.282 E(ANGL)=46.026 | | E(DIHE)=63.113 E(IMPR)=15.073 E(VDW )=131.823 E(ELEC)=322.652 | | E(HARM)=0.000 E(CDIH)=5.204 E(NCS )=0.000 E(NOE )=6.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567221 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566843 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1769.296 E(kin)=7001.819 temperature=495.566 | | Etotal =-8771.115 grad(E)=34.675 E(BOND)=2164.348 E(ANGL)=2068.209 | | E(DIHE)=1471.117 E(IMPR)=226.995 E(VDW )=245.601 E(ELEC)=-14987.283 | | E(HARM)=0.000 E(CDIH)=16.580 E(NCS )=0.000 E(NOE )=23.318 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1755.192 E(kin)=7058.525 temperature=499.580 | | Etotal =-8813.717 grad(E)=34.782 E(BOND)=2154.518 E(ANGL)=1978.926 | | E(DIHE)=1493.667 E(IMPR)=219.683 E(VDW )=185.586 E(ELEC)=-14890.733 | | E(HARM)=0.000 E(CDIH)=16.177 E(NCS )=0.000 E(NOE )=28.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.839 E(kin)=36.366 temperature=2.574 | | Etotal =38.919 grad(E)=0.211 E(BOND)=43.064 E(ANGL)=45.960 | | E(DIHE)=9.955 E(IMPR)=8.075 E(VDW )=37.374 E(ELEC)=39.083 | | E(HARM)=0.000 E(CDIH)=3.159 E(NCS )=0.000 E(NOE )=3.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1551.147 E(kin)=7071.162 temperature=500.474 | | Etotal =-8622.309 grad(E)=35.026 E(BOND)=2191.824 E(ANGL)=2017.511 | | E(DIHE)=1521.084 E(IMPR)=232.570 E(VDW )=365.209 E(ELEC)=-14998.869 | | E(HARM)=0.000 E(CDIH)=18.059 E(NCS )=0.000 E(NOE )=30.303 | | 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 1650 steps ----------------------- | E(kin)+E(total)=492.948 E(kin)=51.001 temperature=3.610 | | Etotal =486.284 grad(E)=0.670 E(BOND)=77.731 E(ANGL)=46.527 | | E(DIHE)=62.362 E(IMPR)=15.082 E(VDW )=133.795 E(ELEC)=318.373 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=6.344 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565504 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1848.346 E(kin)=7106.579 temperature=502.981 | | Etotal =-8954.925 grad(E)=34.128 E(BOND)=2116.528 E(ANGL)=1986.067 | | E(DIHE)=1459.791 E(IMPR)=214.289 E(VDW )=286.930 E(ELEC)=-15053.197 | | E(HARM)=0.000 E(CDIH)=8.614 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)=-1782.081 E(kin)=7076.359 temperature=500.842 | | Etotal =-8858.440 grad(E)=34.749 E(BOND)=2158.753 E(ANGL)=2006.226 | | E(DIHE)=1470.475 E(IMPR)=217.976 E(VDW )=273.105 E(ELEC)=-15033.891 | | E(HARM)=0.000 E(CDIH)=17.104 E(NCS )=0.000 E(NOE )=31.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.061 E(kin)=38.105 temperature=2.697 | | Etotal =54.446 grad(E)=0.255 E(BOND)=48.878 E(ANGL)=44.571 | | E(DIHE)=11.137 E(IMPR)=4.426 E(VDW )=24.039 E(ELEC)=44.968 | | E(HARM)=0.000 E(CDIH)=5.072 E(NCS )=0.000 E(NOE )=7.783 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-1557.939 E(kin)=7071.315 temperature=500.485 | | Etotal =-8629.254 grad(E)=35.018 E(BOND)=2190.851 E(ANGL)=2017.179 | | E(DIHE)=1519.595 E(IMPR)=232.141 E(VDW )=362.500 E(ELEC)=-14999.899 | | E(HARM)=0.000 E(CDIH)=18.031 E(NCS )=0.000 E(NOE )=30.347 | | 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 1700 steps ----------------------- | E(kin)+E(total)=487.246 E(kin)=50.676 temperature=3.587 | | Etotal =480.828 grad(E)=0.663 E(BOND)=77.239 E(ANGL)=46.510 | | E(DIHE)=62.059 E(IMPR)=15.081 E(VDW )=132.793 E(ELEC)=313.806 | | E(HARM)=0.000 E(CDIH)=5.165 E(NCS )=0.000 E(NOE )=6.396 | | 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 564988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564675 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1805.647 E(kin)=7073.900 temperature=500.668 | | Etotal =-8879.547 grad(E)=34.534 E(BOND)=2165.074 E(ANGL)=1966.455 | | E(DIHE)=1484.513 E(IMPR)=226.310 E(VDW )=165.920 E(ELEC)=-14939.992 | | E(HARM)=0.000 E(CDIH)=17.782 E(NCS )=0.000 E(NOE )=34.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1812.528 E(kin)=7058.188 temperature=499.556 | | Etotal =-8870.716 grad(E)=34.752 E(BOND)=2155.925 E(ANGL)=1989.048 | | E(DIHE)=1472.051 E(IMPR)=227.901 E(VDW )=207.383 E(ELEC)=-14968.959 | | E(HARM)=0.000 E(CDIH)=19.464 E(NCS )=0.000 E(NOE )=26.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.108 E(kin)=39.494 temperature=2.795 | | Etotal =38.436 grad(E)=0.264 E(BOND)=40.983 E(ANGL)=29.913 | | E(DIHE)=11.285 E(IMPR)=7.680 E(VDW )=41.690 E(ELEC)=28.018 | | E(HARM)=0.000 E(CDIH)=5.016 E(NCS )=0.000 E(NOE )=3.862 | | 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 1750 steps ----------------------------- | E(kin)+E(total)=-1565.213 E(kin)=7070.939 temperature=500.458 | | Etotal =-8636.153 grad(E)=35.010 E(BOND)=2189.853 E(ANGL)=2016.375 | | E(DIHE)=1518.237 E(IMPR)=232.020 E(VDW )=358.068 E(ELEC)=-14999.015 | | E(HARM)=0.000 E(CDIH)=18.072 E(NCS )=0.000 E(NOE )=30.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=482.112 E(kin)=50.438 temperature=3.570 | | Etotal =475.658 grad(E)=0.657 E(BOND)=76.663 E(ANGL)=46.356 | | E(DIHE)=61.707 E(IMPR)=14.937 E(VDW )=133.595 E(ELEC)=309.370 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=6.371 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562143 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1678.907 E(kin)=7017.453 temperature=496.673 | | Etotal =-8696.360 grad(E)=35.027 E(BOND)=2167.851 E(ANGL)=2025.936 | | E(DIHE)=1482.547 E(IMPR)=229.029 E(VDW )=193.781 E(ELEC)=-14849.214 | | E(HARM)=0.000 E(CDIH)=21.484 E(NCS )=0.000 E(NOE )=32.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.054 E(kin)=7048.737 temperature=498.887 | | Etotal =-8838.791 grad(E)=34.866 E(BOND)=2163.298 E(ANGL)=1977.268 | | E(DIHE)=1479.597 E(IMPR)=227.732 E(VDW )=206.188 E(ELEC)=-14941.520 | | E(HARM)=0.000 E(CDIH)=16.828 E(NCS )=0.000 E(NOE )=31.819 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.237 E(kin)=49.216 temperature=3.483 | | Etotal =68.670 grad(E)=0.172 E(BOND)=29.178 E(ANGL)=38.617 | | E(DIHE)=5.884 E(IMPR)=6.547 E(VDW )=62.565 E(ELEC)=83.583 | | E(HARM)=0.000 E(CDIH)=6.153 E(NCS )=0.000 E(NOE )=3.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1571.459 E(kin)=7070.323 temperature=500.415 | | Etotal =-8641.781 grad(E)=35.006 E(BOND)=2189.116 E(ANGL)=2015.289 | | E(DIHE)=1517.163 E(IMPR)=231.901 E(VDW )=353.849 E(ELEC)=-14997.418 | | E(HARM)=0.000 E(CDIH)=18.038 E(NCS )=0.000 E(NOE )=30.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=476.839 E(kin)=50.537 temperature=3.577 | | Etotal =470.325 grad(E)=0.649 E(BOND)=75.873 E(ANGL)=46.604 | | E(DIHE)=61.182 E(IMPR)=14.785 E(VDW )=134.475 E(ELEC)=305.507 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=6.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559673 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1549.819 E(kin)=7054.967 temperature=499.328 | | Etotal =-8604.786 grad(E)=35.172 E(BOND)=2203.605 E(ANGL)=2027.467 | | E(DIHE)=1490.570 E(IMPR)=211.649 E(VDW )=161.247 E(ELEC)=-14742.664 | | E(HARM)=0.000 E(CDIH)=15.766 E(NCS )=0.000 E(NOE )=27.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1633.213 E(kin)=7049.574 temperature=498.946 | | Etotal =-8682.787 grad(E)=35.023 E(BOND)=2182.818 E(ANGL)=1981.843 | | E(DIHE)=1490.452 E(IMPR)=226.140 E(VDW )=226.584 E(ELEC)=-14832.812 | | E(HARM)=0.000 E(CDIH)=18.086 E(NCS )=0.000 E(NOE )=24.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.807 E(kin)=28.308 temperature=2.004 | | Etotal =57.254 grad(E)=0.180 E(BOND)=34.637 E(ANGL)=29.724 | | E(DIHE)=5.929 E(IMPR)=9.727 E(VDW )=32.651 E(ELEC)=58.798 | | E(HARM)=0.000 E(CDIH)=4.042 E(NCS )=0.000 E(NOE )=3.088 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1573.128 E(kin)=7069.762 temperature=500.375 | | Etotal =-8642.890 grad(E)=35.007 E(BOND)=2188.946 E(ANGL)=2014.385 | | E(DIHE)=1516.441 E(IMPR)=231.745 E(VDW )=350.410 E(ELEC)=-14992.969 | | E(HARM)=0.000 E(CDIH)=18.039 E(NCS )=0.000 E(NOE )=30.114 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=470.513 E(kin)=50.179 temperature=3.551 | | Etotal =464.069 grad(E)=0.640 E(BOND)=75.064 E(ANGL)=46.546 | | E(DIHE)=60.513 E(IMPR)=14.701 E(VDW )=134.348 E(ELEC)=302.685 | | E(HARM)=0.000 E(CDIH)=5.172 E(NCS )=0.000 E(NOE )=6.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1574.606 E(kin)=7177.235 temperature=507.982 | | Etotal =-8751.841 grad(E)=34.739 E(BOND)=2119.924 E(ANGL)=1943.930 | | E(DIHE)=1486.420 E(IMPR)=231.645 E(VDW )=136.782 E(ELEC)=-14720.357 | | E(HARM)=0.000 E(CDIH)=18.277 E(NCS )=0.000 E(NOE )=31.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1573.278 E(kin)=7070.568 temperature=500.432 | | Etotal =-8643.846 grad(E)=35.092 E(BOND)=2179.681 E(ANGL)=2003.149 | | E(DIHE)=1487.311 E(IMPR)=221.379 E(VDW )=167.187 E(ELEC)=-14749.554 | | E(HARM)=0.000 E(CDIH)=17.008 E(NCS )=0.000 E(NOE )=29.993 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.274 E(kin)=39.548 temperature=2.799 | | Etotal =41.049 grad(E)=0.241 E(BOND)=35.182 E(ANGL)=28.635 | | E(DIHE)=7.428 E(IMPR)=8.870 E(VDW )=19.464 E(ELEC)=44.225 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=3.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1573.132 E(kin)=7069.783 temperature=500.376 | | Etotal =-8642.915 grad(E)=35.009 E(BOND)=2188.702 E(ANGL)=2014.089 | | E(DIHE)=1515.675 E(IMPR)=231.472 E(VDW )=345.588 E(ELEC)=-14986.564 | | E(HARM)=0.000 E(CDIH)=18.012 E(NCS )=0.000 E(NOE )=30.110 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=464.290 E(kin)=49.928 temperature=3.534 | | Etotal =457.971 grad(E)=0.633 E(BOND)=74.304 E(ANGL)=46.199 | | E(DIHE)=59.905 E(IMPR)=14.672 E(VDW )=135.811 E(ELEC)=301.292 | | E(HARM)=0.000 E(CDIH)=5.156 E(NCS )=0.000 E(NOE )=6.266 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 557116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1623.147 E(kin)=7092.006 temperature=501.949 | | Etotal =-8715.153 grad(E)=34.864 E(BOND)=2119.576 E(ANGL)=2002.122 | | E(DIHE)=1493.489 E(IMPR)=225.386 E(VDW )=226.147 E(ELEC)=-14826.906 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=28.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1611.108 E(kin)=7068.314 temperature=500.272 | | Etotal =-8679.421 grad(E)=34.998 E(BOND)=2177.161 E(ANGL)=1995.176 | | E(DIHE)=1488.572 E(IMPR)=229.557 E(VDW )=142.954 E(ELEC)=-14755.103 | | E(HARM)=0.000 E(CDIH)=14.336 E(NCS )=0.000 E(NOE )=27.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.392 E(kin)=43.659 temperature=3.090 | | Etotal =48.050 grad(E)=0.453 E(BOND)=57.654 E(ANGL)=38.226 | | E(DIHE)=6.319 E(IMPR)=7.138 E(VDW )=31.507 E(ELEC)=47.188 | | E(HARM)=0.000 E(CDIH)=3.567 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1574.105 E(kin)=7069.746 temperature=500.374 | | Etotal =-8643.851 grad(E)=35.009 E(BOND)=2188.406 E(ANGL)=2013.605 | | E(DIHE)=1514.980 E(IMPR)=231.423 E(VDW )=340.392 E(ELEC)=-14980.629 | | E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=30.054 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=458.345 E(kin)=49.778 temperature=3.523 | | Etotal =452.163 grad(E)=0.629 E(BOND)=73.946 E(ANGL)=46.108 | | E(DIHE)=59.296 E(IMPR)=14.531 E(VDW )=137.924 E(ELEC)=299.741 | | E(HARM)=0.000 E(CDIH)=5.154 E(NCS )=0.000 E(NOE )=6.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1629.174 E(kin)=7087.018 temperature=501.596 | | Etotal =-8716.191 grad(E)=34.943 E(BOND)=2121.764 E(ANGL)=2053.565 | | E(DIHE)=1487.437 E(IMPR)=243.573 E(VDW )=43.850 E(ELEC)=-14718.659 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=30.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1636.364 E(kin)=7065.785 temperature=500.093 | | Etotal =-8702.149 grad(E)=35.017 E(BOND)=2175.245 E(ANGL)=2010.729 | | E(DIHE)=1492.740 E(IMPR)=236.468 E(VDW )=140.173 E(ELEC)=-14798.438 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=23.886 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.713 E(kin)=46.739 temperature=3.308 | | Etotal =55.271 grad(E)=0.257 E(BOND)=44.549 E(ANGL)=31.758 | | E(DIHE)=12.063 E(IMPR)=8.601 E(VDW )=60.566 E(ELEC)=85.385 | | E(HARM)=0.000 E(CDIH)=4.808 E(NCS )=0.000 E(NOE )=3.304 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1575.662 E(kin)=7069.646 temperature=500.367 | | Etotal =-8645.308 grad(E)=35.009 E(BOND)=2188.077 E(ANGL)=2013.533 | | E(DIHE)=1514.424 E(IMPR)=231.549 E(VDW )=335.387 E(ELEC)=-14976.074 | | E(HARM)=0.000 E(CDIH)=17.896 E(NCS )=0.000 E(NOE )=29.900 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=452.719 E(kin)=49.708 temperature=3.518 | | Etotal =446.654 grad(E)=0.623 E(BOND)=73.384 E(ANGL)=45.807 | | E(DIHE)=58.684 E(IMPR)=14.434 E(VDW )=140.058 E(ELEC)=297.640 | | E(HARM)=0.000 E(CDIH)=5.147 E(NCS )=0.000 E(NOE )=6.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4740 SELRPN: 0 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.01021 -0.02914 0.03901 ang. mom. [amu A/ps] : -38987.78802 78368.99279 -53687.38278 kin. ener. [Kcal/mol] : 0.70109 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 12460 exclusions, 4287 interactions(1-4) and 8173 GB exclusions NBONDS: found 554590 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)=-468.389 E(kin)=7142.403 temperature=505.516 | | Etotal =-7610.792 grad(E)=34.427 E(BOND)=2079.268 E(ANGL)=2112.406 | | E(DIHE)=2479.062 E(IMPR)=341.002 E(VDW )=43.850 E(ELEC)=-14718.659 | | E(HARM)=0.000 E(CDIH)=21.539 E(NCS )=0.000 E(NOE )=30.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554999 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555533 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-646.415 E(kin)=7072.037 temperature=500.536 | | Etotal =-7718.453 grad(E)=35.278 E(BOND)=2187.434 E(ANGL)=2003.842 | | E(DIHE)=2333.135 E(IMPR)=270.309 E(VDW )=256.359 E(ELEC)=-14814.702 | | E(HARM)=0.000 E(CDIH)=17.812 E(NCS )=0.000 E(NOE )=27.357 | | 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)=-496.518 E(kin)=7087.110 temperature=501.603 | | Etotal =-7583.628 grad(E)=35.502 E(BOND)=2219.781 E(ANGL)=2056.328 | | E(DIHE)=2382.955 E(IMPR)=284.664 E(VDW )=181.892 E(ELEC)=-14753.042 | | E(HARM)=0.000 E(CDIH)=17.442 E(NCS )=0.000 E(NOE )=26.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.305 E(kin)=55.903 temperature=3.957 | | Etotal =99.169 grad(E)=0.453 E(BOND)=48.325 E(ANGL)=55.917 | | E(DIHE)=34.720 E(IMPR)=20.619 E(VDW )=53.550 E(ELEC)=55.582 | | E(HARM)=0.000 E(CDIH)=3.580 E(NCS )=0.000 E(NOE )=4.556 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-670.660 E(kin)=7126.928 temperature=504.421 | | Etotal =-7797.588 grad(E)=34.789 E(BOND)=2098.902 E(ANGL)=2003.073 | | E(DIHE)=2331.919 E(IMPR)=296.803 E(VDW )=196.794 E(ELEC)=-14775.642 | | E(HARM)=0.000 E(CDIH)=22.220 E(NCS )=0.000 E(NOE )=28.342 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-678.919 E(kin)=7067.774 temperature=500.234 | | Etotal =-7746.693 grad(E)=35.296 E(BOND)=2191.510 E(ANGL)=2026.623 | | E(DIHE)=2340.524 E(IMPR)=283.957 E(VDW )=182.487 E(ELEC)=-14816.470 | | E(HARM)=0.000 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=27.629 | | 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)=28.298 E(kin)=52.354 temperature=3.705 | | Etotal =56.040 grad(E)=0.351 E(BOND)=55.023 E(ANGL)=54.874 | | E(DIHE)=8.480 E(IMPR)=10.593 E(VDW )=26.945 E(ELEC)=41.793 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=4.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-587.719 E(kin)=7077.442 temperature=500.919 | | Etotal =-7665.161 grad(E)=35.399 E(BOND)=2205.646 E(ANGL)=2041.476 | | E(DIHE)=2361.739 E(IMPR)=284.310 E(VDW )=182.189 E(ELEC)=-14784.756 | | E(HARM)=0.000 E(CDIH)=17.245 E(NCS )=0.000 E(NOE )=26.991 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=104.480 E(kin)=55.013 temperature=3.894 | | Etotal =114.608 grad(E)=0.418 E(BOND)=53.677 E(ANGL)=57.354 | | E(DIHE)=32.997 E(IMPR)=16.395 E(VDW )=42.390 E(ELEC)=58.513 | | E(HARM)=0.000 E(CDIH)=4.041 E(NCS )=0.000 E(NOE )=4.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557710 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557865 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-666.318 E(kin)=6970.026 temperature=493.316 | | Etotal =-7636.344 grad(E)=35.547 E(BOND)=2222.899 E(ANGL)=2032.530 | | E(DIHE)=2318.730 E(IMPR)=298.959 E(VDW )=233.819 E(ELEC)=-14799.247 | | E(HARM)=0.000 E(CDIH)=21.502 E(NCS )=0.000 E(NOE )=34.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-693.990 E(kin)=7061.352 temperature=499.780 | | Etotal =-7755.342 grad(E)=35.284 E(BOND)=2201.699 E(ANGL)=2025.540 | | E(DIHE)=2327.437 E(IMPR)=283.618 E(VDW )=246.655 E(ELEC)=-14887.690 | | E(HARM)=0.000 E(CDIH)=18.443 E(NCS )=0.000 E(NOE )=28.958 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.876 E(kin)=49.697 temperature=3.517 | | Etotal =57.426 grad(E)=0.326 E(BOND)=52.134 E(ANGL)=36.178 | | E(DIHE)=10.354 E(IMPR)=7.479 E(VDW )=25.325 E(ELEC)=51.456 | | E(HARM)=0.000 E(CDIH)=4.129 E(NCS )=0.000 E(NOE )=3.051 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-623.142 E(kin)=7072.079 temperature=500.539 | | Etotal =-7695.221 grad(E)=35.361 E(BOND)=2204.330 E(ANGL)=2036.164 | | E(DIHE)=2350.305 E(IMPR)=284.079 E(VDW )=203.678 E(ELEC)=-14819.068 | | E(HARM)=0.000 E(CDIH)=17.644 E(NCS )=0.000 E(NOE )=27.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=100.230 E(kin)=53.837 temperature=3.810 | | Etotal =107.996 grad(E)=0.394 E(BOND)=53.200 E(ANGL)=51.824 | | E(DIHE)=31.985 E(IMPR)=14.070 E(VDW )=48.324 E(ELEC)=74.294 | | E(HARM)=0.000 E(CDIH)=4.110 E(NCS )=0.000 E(NOE )=4.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558559 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-747.952 E(kin)=7031.392 temperature=497.659 | | Etotal =-7779.344 grad(E)=35.323 E(BOND)=2227.290 E(ANGL)=2024.692 | | E(DIHE)=2312.511 E(IMPR)=288.811 E(VDW )=280.352 E(ELEC)=-14961.624 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=31.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-694.091 E(kin)=7076.644 temperature=500.862 | | Etotal =-7770.735 grad(E)=35.268 E(BOND)=2192.754 E(ANGL)=2018.430 | | E(DIHE)=2298.095 E(IMPR)=275.658 E(VDW )=225.431 E(ELEC)=-14830.609 | | E(HARM)=0.000 E(CDIH)=18.463 E(NCS )=0.000 E(NOE )=31.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.326 E(kin)=41.496 temperature=2.937 | | Etotal =56.333 grad(E)=0.311 E(BOND)=45.298 E(ANGL)=33.932 | | E(DIHE)=9.215 E(IMPR)=9.037 E(VDW )=28.870 E(ELEC)=58.189 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=4.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-640.880 E(kin)=7073.220 temperature=500.620 | | Etotal =-7714.099 grad(E)=35.337 E(BOND)=2201.436 E(ANGL)=2031.730 | | E(DIHE)=2337.253 E(IMPR)=281.974 E(VDW )=209.116 E(ELEC)=-14821.953 | | E(HARM)=0.000 E(CDIH)=17.849 E(NCS )=0.000 E(NOE )=28.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.260 E(kin)=51.071 temperature=3.615 | | Etotal =103.005 grad(E)=0.377 E(BOND)=51.583 E(ANGL)=48.591 | | E(DIHE)=36.050 E(IMPR)=13.497 E(VDW )=45.261 E(ELEC)=70.790 | | E(HARM)=0.000 E(CDIH)=4.264 E(NCS )=0.000 E(NOE )=4.691 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.00408 0.07617 -0.04205 ang. mom. [amu A/ps] : 137164.21950-363746.58371 249987.67183 kin. ener. [Kcal/mol] : 2.14902 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-907.872 E(kin)=6740.895 temperature=477.099 | | Etotal =-7648.766 grad(E)=34.860 E(BOND)=2184.002 E(ANGL)=2083.034 | | E(DIHE)=2312.511 E(IMPR)=404.336 E(VDW )=280.352 E(ELEC)=-14961.624 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=31.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558816 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1308.312 E(kin)=6708.884 temperature=474.833 | | Etotal =-8017.195 grad(E)=34.805 E(BOND)=2190.999 E(ANGL)=1980.622 | | E(DIHE)=2311.378 E(IMPR)=309.812 E(VDW )=167.729 E(ELEC)=-15012.952 | | E(HARM)=0.000 E(CDIH)=11.824 E(NCS )=0.000 E(NOE )=23.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1164.237 E(kin)=6760.816 temperature=478.509 | | Etotal =-7925.053 grad(E)=34.818 E(BOND)=2156.859 E(ANGL)=1962.855 | | E(DIHE)=2305.144 E(IMPR)=329.343 E(VDW )=209.446 E(ELEC)=-14933.507 | | E(HARM)=0.000 E(CDIH)=15.727 E(NCS )=0.000 E(NOE )=29.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.611 E(kin)=53.588 temperature=3.793 | | Etotal =99.635 grad(E)=0.214 E(BOND)=42.392 E(ANGL)=27.801 | | E(DIHE)=7.925 E(IMPR)=20.777 E(VDW )=35.893 E(ELEC)=32.391 | | E(HARM)=0.000 E(CDIH)=4.350 E(NCS )=0.000 E(NOE )=2.740 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558658 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558694 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558614 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1372.244 E(kin)=6708.284 temperature=474.791 | | Etotal =-8080.528 grad(E)=34.752 E(BOND)=2150.830 E(ANGL)=1917.575 | | E(DIHE)=2309.591 E(IMPR)=312.799 E(VDW )=311.099 E(ELEC)=-15118.139 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=24.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1374.896 E(kin)=6719.045 temperature=475.552 | | Etotal =-8093.941 grad(E)=34.587 E(BOND)=2140.267 E(ANGL)=1928.290 | | E(DIHE)=2318.710 E(IMPR)=318.684 E(VDW )=260.318 E(ELEC)=-15103.258 | | E(HARM)=0.000 E(CDIH)=14.403 E(NCS )=0.000 E(NOE )=28.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.814 E(kin)=38.147 temperature=2.700 | | Etotal =35.613 grad(E)=0.188 E(BOND)=46.054 E(ANGL)=30.304 | | E(DIHE)=8.601 E(IMPR)=11.669 E(VDW )=56.523 E(ELEC)=57.494 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=3.822 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1269.566 E(kin)=6739.931 temperature=477.031 | | Etotal =-8009.497 grad(E)=34.702 E(BOND)=2148.563 E(ANGL)=1945.572 | | E(DIHE)=2311.927 E(IMPR)=324.013 E(VDW )=234.882 E(ELEC)=-15018.382 | | E(HARM)=0.000 E(CDIH)=15.065 E(NCS )=0.000 E(NOE )=28.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.169 E(kin)=50.987 temperature=3.609 | | Etotal =112.821 grad(E)=0.232 E(BOND)=45.032 E(ANGL)=33.827 | | E(DIHE)=10.696 E(IMPR)=17.673 E(VDW )=53.745 E(ELEC)=96.857 | | E(HARM)=0.000 E(CDIH)=4.182 E(NCS )=0.000 E(NOE )=3.332 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 558435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558212 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1358.236 E(kin)=6658.216 temperature=471.247 | | Etotal =-8016.452 grad(E)=34.930 E(BOND)=2191.976 E(ANGL)=1875.681 | | E(DIHE)=2291.950 E(IMPR)=301.762 E(VDW )=277.541 E(ELEC)=-14993.715 | | E(HARM)=0.000 E(CDIH)=12.015 E(NCS )=0.000 E(NOE )=26.337 | | 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)=-1393.768 E(kin)=6708.515 temperature=474.807 | | Etotal =-8102.283 grad(E)=34.599 E(BOND)=2142.540 E(ANGL)=1907.359 | | E(DIHE)=2301.651 E(IMPR)=318.063 E(VDW )=260.096 E(ELEC)=-15074.550 | | E(HARM)=0.000 E(CDIH)=14.810 E(NCS )=0.000 E(NOE )=27.747 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.844 E(kin)=37.243 temperature=2.636 | | Etotal =43.839 grad(E)=0.170 E(BOND)=40.018 E(ANGL)=33.487 | | E(DIHE)=9.900 E(IMPR)=11.006 E(VDW )=25.911 E(ELEC)=45.107 | | E(HARM)=0.000 E(CDIH)=3.491 E(NCS )=0.000 E(NOE )=5.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1310.967 E(kin)=6729.459 temperature=476.289 | | Etotal =-8040.426 grad(E)=34.668 E(BOND)=2146.555 E(ANGL)=1932.834 | | E(DIHE)=2308.502 E(IMPR)=322.030 E(VDW )=243.287 E(ELEC)=-15037.105 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=28.491 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.755 E(kin)=49.140 temperature=3.478 | | Etotal =105.069 grad(E)=0.219 E(BOND)=43.518 E(ANGL)=38.225 | | E(DIHE)=11.506 E(IMPR)=16.014 E(VDW )=47.862 E(ELEC)=87.369 | | E(HARM)=0.000 E(CDIH)=3.967 E(NCS )=0.000 E(NOE )=4.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556524 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1502.822 E(kin)=6711.281 temperature=475.003 | | Etotal =-8214.103 grad(E)=34.542 E(BOND)=2127.376 E(ANGL)=1869.432 | | E(DIHE)=2343.833 E(IMPR)=300.331 E(VDW )=141.433 E(ELEC)=-15044.553 | | E(HARM)=0.000 E(CDIH)=23.678 E(NCS )=0.000 E(NOE )=24.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1409.684 E(kin)=6730.619 temperature=476.372 | | Etotal =-8140.303 grad(E)=34.520 E(BOND)=2125.506 E(ANGL)=1890.641 | | E(DIHE)=2302.277 E(IMPR)=301.647 E(VDW )=197.459 E(ELEC)=-14999.141 | | E(HARM)=0.000 E(CDIH)=15.301 E(NCS )=0.000 E(NOE )=26.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.536 E(kin)=38.974 temperature=2.758 | | Etotal =78.582 grad(E)=0.235 E(BOND)=33.859 E(ANGL)=30.983 | | E(DIHE)=14.739 E(IMPR)=17.475 E(VDW )=38.893 E(ELEC)=39.305 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=2.891 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-1335.646 E(kin)=6729.749 temperature=476.310 | | Etotal =-8065.395 grad(E)=34.631 E(BOND)=2141.293 E(ANGL)=1922.286 | | E(DIHE)=2306.946 E(IMPR)=316.934 E(VDW )=231.830 E(ELEC)=-15027.614 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=27.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.363 E(kin)=46.809 temperature=3.313 | | Etotal =108.138 grad(E)=0.232 E(BOND)=42.309 E(ANGL)=40.862 | | E(DIHE)=12.684 E(IMPR)=18.617 E(VDW )=49.900 E(ELEC)=79.884 | | E(HARM)=0.000 E(CDIH)=3.974 E(NCS )=0.000 E(NOE )=4.058 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.03242 0.00605 0.03919 ang. mom. [amu A/ps] : 131827.62896 82035.67549 -22548.14488 kin. ener. [Kcal/mol] : 0.74298 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-1748.673 E(kin)=6330.184 temperature=448.030 | | Etotal =-8078.857 grad(E)=34.099 E(BOND)=2085.143 E(ANGL)=1926.779 | | E(DIHE)=2343.833 E(IMPR)=420.463 E(VDW )=141.433 E(ELEC)=-15044.553 | | E(HARM)=0.000 E(CDIH)=23.678 E(NCS )=0.000 E(NOE )=24.368 | | 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 556107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2056.240 E(kin)=6351.966 temperature=449.572 | | Etotal =-8408.206 grad(E)=33.915 E(BOND)=2092.525 E(ANGL)=1771.255 | | E(DIHE)=2306.625 E(IMPR)=345.113 E(VDW )=220.615 E(ELEC)=-15192.305 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=32.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.186 E(kin)=6396.780 temperature=452.744 | | Etotal =-8326.966 grad(E)=33.791 E(BOND)=2061.303 E(ANGL)=1834.725 | | E(DIHE)=2318.224 E(IMPR)=349.814 E(VDW )=187.053 E(ELEC)=-15122.394 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=27.348 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.976 E(kin)=36.887 temperature=2.611 | | Etotal =98.537 grad(E)=0.236 E(BOND)=39.275 E(ANGL)=41.329 | | E(DIHE)=7.712 E(IMPR)=26.578 E(VDW )=25.896 E(ELEC)=60.690 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=6.848 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 555692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555735 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2200.316 E(kin)=6405.282 temperature=453.345 | | Etotal =-8605.598 grad(E)=33.085 E(BOND)=2036.232 E(ANGL)=1854.495 | | E(DIHE)=2295.523 E(IMPR)=354.119 E(VDW )=359.740 E(ELEC)=-15537.333 | | E(HARM)=0.000 E(CDIH)=12.807 E(NCS )=0.000 E(NOE )=18.820 | | 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)=-2129.312 E(kin)=6375.035 temperature=451.204 | | Etotal =-8504.347 grad(E)=33.574 E(BOND)=2051.286 E(ANGL)=1824.240 | | E(DIHE)=2303.862 E(IMPR)=346.321 E(VDW )=293.152 E(ELEC)=-15365.357 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=26.852 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.236 E(kin)=32.632 temperature=2.310 | | Etotal =55.824 grad(E)=0.177 E(BOND)=41.830 E(ANGL)=32.413 | | E(DIHE)=7.059 E(IMPR)=11.816 E(VDW )=63.797 E(ELEC)=98.604 | | E(HARM)=0.000 E(CDIH)=4.244 E(NCS )=0.000 E(NOE )=3.326 | | 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)=-2029.749 E(kin)=6385.908 temperature=451.974 | | Etotal =-8415.657 grad(E)=33.682 E(BOND)=2056.295 E(ANGL)=1829.483 | | E(DIHE)=2311.043 E(IMPR)=348.067 E(VDW )=240.102 E(ELEC)=-15243.875 | | E(HARM)=0.000 E(CDIH)=16.129 E(NCS )=0.000 E(NOE )=27.100 | | 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 100 steps ----------------------- | E(kin)+E(total)=128.602 E(kin)=36.482 temperature=2.582 | | Etotal =119.495 grad(E)=0.235 E(BOND)=40.881 E(ANGL)=37.508 | | E(DIHE)=10.306 E(IMPR)=20.641 E(VDW )=72.004 E(ELEC)=146.495 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=5.389 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556230 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556413 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2224.708 E(kin)=6380.595 temperature=451.598 | | Etotal =-8605.303 grad(E)=33.182 E(BOND)=2051.359 E(ANGL)=1772.637 | | E(DIHE)=2311.466 E(IMPR)=332.545 E(VDW )=392.093 E(ELEC)=-15508.097 | | E(HARM)=0.000 E(CDIH)=14.048 E(NCS )=0.000 E(NOE )=28.645 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2237.321 E(kin)=6360.596 temperature=450.182 | | Etotal =-8597.917 grad(E)=33.462 E(BOND)=2041.185 E(ANGL)=1798.870 | | E(DIHE)=2303.877 E(IMPR)=334.844 E(VDW )=315.487 E(ELEC)=-15433.843 | | E(HARM)=0.000 E(CDIH)=13.297 E(NCS )=0.000 E(NOE )=28.366 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.216 E(kin)=42.008 temperature=2.973 | | Etotal =46.818 grad(E)=0.363 E(BOND)=48.805 E(ANGL)=29.191 | | E(DIHE)=5.949 E(IMPR)=14.961 E(VDW )=35.215 E(ELEC)=44.951 | | E(HARM)=0.000 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=5.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2098.940 E(kin)=6377.470 temperature=451.377 | | Etotal =-8476.410 grad(E)=33.609 E(BOND)=2051.258 E(ANGL)=1819.278 | | E(DIHE)=2308.655 E(IMPR)=343.660 E(VDW )=265.231 E(ELEC)=-15307.198 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=27.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=144.208 E(kin)=40.223 temperature=2.847 | | Etotal =132.785 grad(E)=0.302 E(BOND)=44.259 E(ANGL)=37.818 | | E(DIHE)=9.696 E(IMPR)=19.937 E(VDW )=71.643 E(ELEC)=151.658 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=5.393 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 556560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557094 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2220.569 E(kin)=6361.893 temperature=450.274 | | Etotal =-8582.462 grad(E)=33.178 E(BOND)=2066.412 E(ANGL)=1808.394 | | E(DIHE)=2302.345 E(IMPR)=342.570 E(VDW )=302.219 E(ELEC)=-15440.210 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2217.879 E(kin)=6357.549 temperature=449.967 | | Etotal =-8575.428 grad(E)=33.453 E(BOND)=2036.866 E(ANGL)=1813.802 | | E(DIHE)=2298.921 E(IMPR)=328.643 E(VDW )=342.070 E(ELEC)=-15439.287 | | E(HARM)=0.000 E(CDIH)=13.642 E(NCS )=0.000 E(NOE )=29.914 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.965 E(kin)=40.017 temperature=2.832 | | Etotal =45.386 grad(E)=0.306 E(BOND)=36.200 E(ANGL)=27.416 | | E(DIHE)=8.526 E(IMPR)=10.426 E(VDW )=22.332 E(ELEC)=38.645 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=7.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2128.675 E(kin)=6372.490 temperature=451.024 | | Etotal =-8501.165 grad(E)=33.570 E(BOND)=2047.660 E(ANGL)=1817.909 | | E(DIHE)=2306.221 E(IMPR)=339.906 E(VDW )=284.440 E(ELEC)=-15340.220 | | E(HARM)=0.000 E(CDIH)=14.799 E(NCS )=0.000 E(NOE )=28.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.621 E(kin)=41.087 temperature=2.908 | | Etotal =124.809 grad(E)=0.311 E(BOND)=42.844 E(ANGL)=35.583 | | E(DIHE)=10.317 E(IMPR)=19.172 E(VDW )=71.283 E(ELEC)=144.551 | | E(HARM)=0.000 E(CDIH)=3.985 E(NCS )=0.000 E(NOE )=6.099 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.06460 0.04663 -0.02534 ang. mom. [amu A/ps] : 19469.83553 49023.06752 90323.74806 kin. ener. [Kcal/mol] : 1.97932 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-2315.393 E(kin)=6114.952 temperature=432.797 | | Etotal =-8430.345 grad(E)=32.856 E(BOND)=2028.386 E(ANGL)=1861.510 | | E(DIHE)=2302.345 E(IMPR)=479.597 E(VDW )=302.219 E(ELEC)=-15440.210 | | E(HARM)=0.000 E(CDIH)=14.009 E(NCS )=0.000 E(NOE )=21.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557258 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557844 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2695.186 E(kin)=5990.950 temperature=424.020 | | Etotal =-8686.137 grad(E)=32.442 E(BOND)=2030.003 E(ANGL)=1766.182 | | E(DIHE)=2313.489 E(IMPR)=358.038 E(VDW )=252.968 E(ELEC)=-15451.594 | | E(HARM)=0.000 E(CDIH)=18.008 E(NCS )=0.000 E(NOE )=26.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2541.286 E(kin)=6048.969 temperature=428.127 | | Etotal =-8590.254 grad(E)=32.887 E(BOND)=2003.941 E(ANGL)=1795.463 | | E(DIHE)=2314.490 E(IMPR)=381.677 E(VDW )=288.326 E(ELEC)=-15416.400 | | E(HARM)=0.000 E(CDIH)=13.075 E(NCS )=0.000 E(NOE )=29.173 | | 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)=115.554 E(kin)=43.775 temperature=3.098 | | Etotal =106.224 grad(E)=0.265 E(BOND)=43.171 E(ANGL)=34.871 | | E(DIHE)=10.600 E(IMPR)=29.370 E(VDW )=49.541 E(ELEC)=22.655 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=5.448 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2794.645 E(kin)=6018.335 temperature=425.958 | | Etotal =-8812.980 grad(E)=32.473 E(BOND)=1990.565 E(ANGL)=1800.181 | | E(DIHE)=2299.929 E(IMPR)=381.017 E(VDW )=245.236 E(ELEC)=-15581.528 | | E(HARM)=0.000 E(CDIH)=16.117 E(NCS )=0.000 E(NOE )=35.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2743.190 E(kin)=6018.149 temperature=425.945 | | Etotal =-8761.338 grad(E)=32.658 E(BOND)=1978.754 E(ANGL)=1766.560 | | E(DIHE)=2306.534 E(IMPR)=356.522 E(VDW )=215.878 E(ELEC)=-15435.167 | | E(HARM)=0.000 E(CDIH)=15.592 E(NCS )=0.000 E(NOE )=33.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.595 E(kin)=39.689 temperature=2.809 | | Etotal =63.092 grad(E)=0.232 E(BOND)=37.675 E(ANGL)=31.923 | | E(DIHE)=7.406 E(IMPR)=14.970 E(VDW )=32.845 E(ELEC)=61.746 | | E(HARM)=0.000 E(CDIH)=3.740 E(NCS )=0.000 E(NOE )=5.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2642.238 E(kin)=6033.559 temperature=427.036 | | Etotal =-8675.796 grad(E)=32.773 E(BOND)=1991.348 E(ANGL)=1781.012 | | E(DIHE)=2310.512 E(IMPR)=369.100 E(VDW )=252.102 E(ELEC)=-15425.783 | | E(HARM)=0.000 E(CDIH)=14.334 E(NCS )=0.000 E(NOE )=31.581 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.095 E(kin)=44.533 temperature=3.152 | | Etotal =122.268 grad(E)=0.274 E(BOND)=42.428 E(ANGL)=36.420 | | E(DIHE)=9.972 E(IMPR)=26.486 E(VDW )=55.486 E(ELEC)=47.444 | | E(HARM)=0.000 E(CDIH)=3.785 E(NCS )=0.000 E(NOE )=6.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2955.368 E(kin)=6012.114 temperature=425.518 | | Etotal =-8967.482 grad(E)=32.521 E(BOND)=1960.754 E(ANGL)=1723.281 | | E(DIHE)=2306.896 E(IMPR)=380.605 E(VDW )=311.966 E(ELEC)=-15698.673 | | E(HARM)=0.000 E(CDIH)=16.450 E(NCS )=0.000 E(NOE )=31.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2869.197 E(kin)=6025.225 temperature=426.446 | | Etotal =-8894.423 grad(E)=32.460 E(BOND)=1960.957 E(ANGL)=1750.904 | | E(DIHE)=2306.774 E(IMPR)=364.161 E(VDW )=287.340 E(ELEC)=-15609.451 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=30.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.545 E(kin)=40.016 temperature=2.832 | | Etotal =50.935 grad(E)=0.166 E(BOND)=35.210 E(ANGL)=36.153 | | E(DIHE)=9.368 E(IMPR)=10.569 E(VDW )=42.583 E(ELEC)=47.800 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=5.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2717.891 E(kin)=6030.781 temperature=426.839 | | Etotal =-8748.672 grad(E)=32.668 E(BOND)=1981.217 E(ANGL)=1770.976 | | E(DIHE)=2309.266 E(IMPR)=367.453 E(VDW )=263.848 E(ELEC)=-15487.006 | | E(HARM)=0.000 E(CDIH)=14.512 E(NCS )=0.000 E(NOE )=31.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=154.884 E(kin)=43.259 temperature=3.062 | | Etotal =146.468 grad(E)=0.285 E(BOND)=42.645 E(ANGL)=39.005 | | E(DIHE)=9.932 E(IMPR)=22.591 E(VDW )=54.156 E(ELEC)=98.786 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=5.978 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 560971 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561406 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3021.813 E(kin)=5959.545 temperature=421.797 | | Etotal =-8981.358 grad(E)=32.770 E(BOND)=1997.296 E(ANGL)=1765.370 | | E(DIHE)=2291.249 E(IMPR)=364.857 E(VDW )=442.923 E(ELEC)=-15875.607 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=21.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3017.145 E(kin)=6012.269 temperature=425.529 | | Etotal =-9029.414 grad(E)=32.306 E(BOND)=1956.178 E(ANGL)=1721.536 | | E(DIHE)=2291.919 E(IMPR)=357.346 E(VDW )=330.934 E(ELEC)=-15730.839 | | E(HARM)=0.000 E(CDIH)=13.929 E(NCS )=0.000 E(NOE )=29.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.638 E(kin)=48.618 temperature=3.441 | | Etotal =51.284 grad(E)=0.306 E(BOND)=38.561 E(ANGL)=38.234 | | E(DIHE)=8.115 E(IMPR)=10.022 E(VDW )=48.992 E(ELEC)=62.067 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=3.195 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2792.704 E(kin)=6026.153 temperature=426.512 | | Etotal =-8818.857 grad(E)=32.578 E(BOND)=1974.957 E(ANGL)=1758.616 | | E(DIHE)=2304.929 E(IMPR)=364.927 E(VDW )=280.620 E(ELEC)=-15547.964 | | E(HARM)=0.000 E(CDIH)=14.366 E(NCS )=0.000 E(NOE )=30.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=187.172 E(kin)=45.372 temperature=3.211 | | Etotal =177.553 grad(E)=0.330 E(BOND)=43.049 E(ANGL)=44.326 | | E(DIHE)=12.119 E(IMPR)=20.664 E(VDW )=60.362 E(ELEC)=139.391 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=5.455 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.03311 -0.00236 -0.01875 ang. mom. [amu A/ps] : 106056.23480-132426.04065 7636.32360 kin. ener. [Kcal/mol] : 0.41162 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-3197.765 E(kin)=5620.573 temperature=397.806 | | Etotal =-8818.338 grad(E)=32.527 E(BOND)=1959.863 E(ANGL)=1819.880 | | E(DIHE)=2291.249 E(IMPR)=510.800 E(VDW )=442.923 E(ELEC)=-15875.607 | | E(HARM)=0.000 E(CDIH)=10.992 E(NCS )=0.000 E(NOE )=21.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 563371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563960 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3660.087 E(kin)=5695.244 temperature=403.091 | | Etotal =-9355.332 grad(E)=31.349 E(BOND)=1848.054 E(ANGL)=1661.741 | | E(DIHE)=2299.609 E(IMPR)=380.806 E(VDW )=272.215 E(ELEC)=-15863.529 | | E(HARM)=0.000 E(CDIH)=10.555 E(NCS )=0.000 E(NOE )=35.217 | | 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)=-3500.204 E(kin)=5709.414 temperature=404.094 | | Etotal =-9209.618 grad(E)=31.647 E(BOND)=1882.778 E(ANGL)=1678.159 | | E(DIHE)=2285.558 E(IMPR)=410.998 E(VDW )=320.621 E(ELEC)=-15826.143 | | E(HARM)=0.000 E(CDIH)=12.771 E(NCS )=0.000 E(NOE )=25.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=161.624 E(kin)=51.087 temperature=3.616 | | Etotal =140.438 grad(E)=0.333 E(BOND)=42.656 E(ANGL)=42.335 | | E(DIHE)=9.629 E(IMPR)=33.644 E(VDW )=59.735 E(ELEC)=28.042 | | E(HARM)=0.000 E(CDIH)=2.814 E(NCS )=0.000 E(NOE )=3.932 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 564030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3673.341 E(kin)=5671.362 temperature=401.401 | | Etotal =-9344.704 grad(E)=31.321 E(BOND)=1954.517 E(ANGL)=1576.388 | | E(DIHE)=2313.970 E(IMPR)=357.834 E(VDW )=339.583 E(ELEC)=-15929.626 | | E(HARM)=0.000 E(CDIH)=17.145 E(NCS )=0.000 E(NOE )=25.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3679.059 E(kin)=5651.771 temperature=400.014 | | Etotal =-9330.830 grad(E)=31.483 E(BOND)=1867.608 E(ANGL)=1637.517 | | E(DIHE)=2303.276 E(IMPR)=362.641 E(VDW )=283.756 E(ELEC)=-15827.537 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=28.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.809 E(kin)=31.612 temperature=2.237 | | Etotal =32.203 grad(E)=0.193 E(BOND)=42.250 E(ANGL)=27.430 | | E(DIHE)=8.820 E(IMPR)=8.898 E(VDW )=35.251 E(ELEC)=44.470 | | E(HARM)=0.000 E(CDIH)=2.886 E(NCS )=0.000 E(NOE )=3.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3589.631 E(kin)=5680.593 temperature=402.054 | | Etotal =-9270.224 grad(E)=31.565 E(BOND)=1875.193 E(ANGL)=1657.838 | | E(DIHE)=2294.417 E(IMPR)=386.819 E(VDW )=302.188 E(ELEC)=-15826.840 | | E(HARM)=0.000 E(CDIH)=12.866 E(NCS )=0.000 E(NOE )=27.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.443 E(kin)=51.335 temperature=3.633 | | Etotal =118.546 grad(E)=0.284 E(BOND)=43.126 E(ANGL)=41.052 | | E(DIHE)=12.796 E(IMPR)=34.499 E(VDW )=52.395 E(ELEC)=37.182 | | E(HARM)=0.000 E(CDIH)=2.852 E(NCS )=0.000 E(NOE )=4.240 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3912.118 E(kin)=5620.552 temperature=397.805 | | Etotal =-9532.670 grad(E)=31.425 E(BOND)=1910.089 E(ANGL)=1614.744 | | E(DIHE)=2315.393 E(IMPR)=346.853 E(VDW )=448.366 E(ELEC)=-16216.895 | | E(HARM)=0.000 E(CDIH)=14.759 E(NCS )=0.000 E(NOE )=34.021 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3770.489 E(kin)=5680.615 temperature=402.056 | | Etotal =-9451.104 grad(E)=31.389 E(BOND)=1864.109 E(ANGL)=1603.498 | | E(DIHE)=2318.369 E(IMPR)=351.604 E(VDW )=372.245 E(ELEC)=-16003.600 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=28.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.310 E(kin)=32.973 temperature=2.334 | | Etotal =77.783 grad(E)=0.213 E(BOND)=38.289 E(ANGL)=26.983 | | E(DIHE)=5.511 E(IMPR)=11.139 E(VDW )=28.134 E(ELEC)=96.405 | | E(HARM)=0.000 E(CDIH)=3.019 E(NCS )=0.000 E(NOE )=7.221 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3649.917 E(kin)=5680.600 temperature=402.055 | | Etotal =-9330.517 grad(E)=31.506 E(BOND)=1871.498 E(ANGL)=1639.725 | | E(DIHE)=2302.401 E(IMPR)=375.081 E(VDW )=325.541 E(ELEC)=-15885.760 | | E(HARM)=0.000 E(CDIH)=13.405 E(NCS )=0.000 E(NOE )=27.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.830 E(kin)=46.035 temperature=3.258 | | Etotal =136.587 grad(E)=0.275 E(BOND)=41.903 E(ANGL)=44.971 | | E(DIHE)=15.709 E(IMPR)=33.322 E(VDW )=56.433 E(ELEC)=104.703 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=5.435 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569841 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3835.425 E(kin)=5648.141 temperature=399.757 | | Etotal =-9483.566 grad(E)=31.473 E(BOND)=1906.901 E(ANGL)=1623.520 | | E(DIHE)=2325.118 E(IMPR)=361.658 E(VDW )=387.772 E(ELEC)=-16138.485 | | E(HARM)=0.000 E(CDIH)=17.797 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3877.404 E(kin)=5642.720 temperature=399.374 | | Etotal =-9520.124 grad(E)=31.238 E(BOND)=1857.530 E(ANGL)=1622.400 | | E(DIHE)=2317.680 E(IMPR)=354.011 E(VDW )=421.211 E(ELEC)=-16140.297 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=31.216 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.537 E(kin)=23.635 temperature=1.673 | | Etotal =31.353 grad(E)=0.191 E(BOND)=35.659 E(ANGL)=22.456 | | E(DIHE)=10.231 E(IMPR)=12.748 E(VDW )=19.466 E(ELEC)=34.525 | | E(HARM)=0.000 E(CDIH)=3.470 E(NCS )=0.000 E(NOE )=6.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3706.789 E(kin)=5671.130 temperature=401.384 | | Etotal =-9377.919 grad(E)=31.439 E(BOND)=1868.006 E(ANGL)=1635.394 | | E(DIHE)=2306.221 E(IMPR)=369.814 E(VDW )=349.458 E(ELEC)=-15949.394 | | E(HARM)=0.000 E(CDIH)=14.085 E(NCS )=0.000 E(NOE )=28.498 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=163.924 E(kin)=44.700 temperature=3.164 | | Etotal =144.840 grad(E)=0.282 E(BOND)=40.882 E(ANGL)=41.220 | | E(DIHE)=15.969 E(IMPR)=30.930 E(VDW )=64.803 E(ELEC)=143.764 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=5.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.01288 -0.02016 0.05825 ang. mom. [amu A/ps] : -4245.57916 48400.03968-181990.76414 kin. ener. [Kcal/mol] : 1.12301 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-4049.028 E(kin)=5272.378 temperature=373.162 | | Etotal =-9321.406 grad(E)=31.318 E(BOND)=1871.365 E(ANGL)=1676.552 | | E(DIHE)=2325.118 E(IMPR)=506.321 E(VDW )=387.772 E(ELEC)=-16138.485 | | E(HARM)=0.000 E(CDIH)=17.797 E(NCS )=0.000 E(NOE )=32.154 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570373 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570915 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4538.427 E(kin)=5313.930 temperature=376.103 | | Etotal =-9852.357 grad(E)=30.123 E(BOND)=1795.178 E(ANGL)=1532.809 | | E(DIHE)=2319.179 E(IMPR)=350.732 E(VDW )=359.834 E(ELEC)=-16250.234 | | E(HARM)=0.000 E(CDIH)=13.869 E(NCS )=0.000 E(NOE )=26.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4351.177 E(kin)=5358.784 temperature=379.277 | | Etotal =-9709.961 grad(E)=30.474 E(BOND)=1781.952 E(ANGL)=1581.799 | | E(DIHE)=2324.130 E(IMPR)=385.402 E(VDW )=356.748 E(ELEC)=-16189.697 | | E(HARM)=0.000 E(CDIH)=14.816 E(NCS )=0.000 E(NOE )=34.887 | | 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)=151.848 E(kin)=47.568 temperature=3.367 | | Etotal =131.286 grad(E)=0.340 E(BOND)=48.774 E(ANGL)=34.719 | | E(DIHE)=10.741 E(IMPR)=31.943 E(VDW )=26.124 E(ELEC)=63.607 | | E(HARM)=0.000 E(CDIH)=3.915 E(NCS )=0.000 E(NOE )=5.471 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4512.412 E(kin)=5342.737 temperature=378.142 | | Etotal =-9855.149 grad(E)=29.589 E(BOND)=1745.938 E(ANGL)=1523.307 | | E(DIHE)=2311.517 E(IMPR)=365.693 E(VDW )=420.415 E(ELEC)=-16262.316 | | E(HARM)=0.000 E(CDIH)=15.324 E(NCS )=0.000 E(NOE )=24.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4539.619 E(kin)=5294.880 temperature=374.755 | | Etotal =-9834.499 grad(E)=30.168 E(BOND)=1756.117 E(ANGL)=1533.975 | | E(DIHE)=2308.373 E(IMPR)=366.833 E(VDW )=386.452 E(ELEC)=-16227.646 | | E(HARM)=0.000 E(CDIH)=13.840 E(NCS )=0.000 E(NOE )=27.557 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.531 E(kin)=39.688 temperature=2.809 | | Etotal =41.467 grad(E)=0.342 E(BOND)=42.595 E(ANGL)=33.117 | | E(DIHE)=8.952 E(IMPR)=11.753 E(VDW )=30.518 E(ELEC)=42.671 | | E(HARM)=0.000 E(CDIH)=4.858 E(NCS )=0.000 E(NOE )=7.706 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4445.398 E(kin)=5326.832 temperature=377.016 | | Etotal =-9772.230 grad(E)=30.321 E(BOND)=1769.035 E(ANGL)=1557.887 | | E(DIHE)=2316.251 E(IMPR)=376.118 E(VDW )=371.600 E(ELEC)=-16208.671 | | E(HARM)=0.000 E(CDIH)=14.328 E(NCS )=0.000 E(NOE )=31.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.126 E(kin)=54.220 temperature=3.838 | | Etotal =115.565 grad(E)=0.374 E(BOND)=47.576 E(ANGL)=41.507 | | E(DIHE)=12.642 E(IMPR)=25.796 E(VDW )=32.054 E(ELEC)=57.388 | | E(HARM)=0.000 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=7.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573847 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4563.601 E(kin)=5375.421 temperature=380.455 | | Etotal =-9939.022 grad(E)=29.720 E(BOND)=1803.627 E(ANGL)=1535.638 | | E(DIHE)=2290.957 E(IMPR)=345.721 E(VDW )=403.451 E(ELEC)=-16365.413 | | E(HARM)=0.000 E(CDIH)=18.475 E(NCS )=0.000 E(NOE )=28.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4493.243 E(kin)=5305.712 temperature=375.521 | | Etotal =-9798.956 grad(E)=30.230 E(BOND)=1771.180 E(ANGL)=1572.162 | | E(DIHE)=2306.664 E(IMPR)=367.936 E(VDW )=417.391 E(ELEC)=-16281.000 | | E(HARM)=0.000 E(CDIH)=14.612 E(NCS )=0.000 E(NOE )=32.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.465 E(kin)=46.738 temperature=3.308 | | Etotal =59.020 grad(E)=0.395 E(BOND)=35.475 E(ANGL)=30.788 | | E(DIHE)=8.892 E(IMPR)=19.668 E(VDW )=15.768 E(ELEC)=46.932 | | E(HARM)=0.000 E(CDIH)=3.524 E(NCS )=0.000 E(NOE )=3.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4461.346 E(kin)=5319.792 temperature=376.518 | | Etotal =-9781.139 grad(E)=30.291 E(BOND)=1769.750 E(ANGL)=1562.645 | | E(DIHE)=2313.056 E(IMPR)=373.391 E(VDW )=386.864 E(ELEC)=-16232.781 | | E(HARM)=0.000 E(CDIH)=14.422 E(NCS )=0.000 E(NOE )=31.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.070 E(kin)=52.794 temperature=3.737 | | Etotal =101.110 grad(E)=0.383 E(BOND)=43.926 E(ANGL)=38.856 | | E(DIHE)=12.383 E(IMPR)=24.237 E(VDW )=35.126 E(ELEC)=63.971 | | E(HARM)=0.000 E(CDIH)=4.158 E(NCS )=0.000 E(NOE )=6.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4693.971 E(kin)=5351.836 temperature=378.786 | | Etotal =-10045.806 grad(E)=29.383 E(BOND)=1740.029 E(ANGL)=1479.424 | | E(DIHE)=2300.592 E(IMPR)=353.663 E(VDW )=421.418 E(ELEC)=-16393.117 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=39.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4602.525 E(kin)=5313.730 temperature=376.089 | | Etotal =-9916.254 grad(E)=30.070 E(BOND)=1760.682 E(ANGL)=1540.120 | | E(DIHE)=2294.996 E(IMPR)=355.207 E(VDW )=428.983 E(ELEC)=-16334.577 | | E(HARM)=0.000 E(CDIH)=13.096 E(NCS )=0.000 E(NOE )=25.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.753 E(kin)=45.454 temperature=3.217 | | Etotal =61.781 grad(E)=0.391 E(BOND)=38.816 E(ANGL)=39.295 | | E(DIHE)=7.788 E(IMPR)=8.259 E(VDW )=18.224 E(ELEC)=32.470 | | E(HARM)=0.000 E(CDIH)=3.364 E(NCS )=0.000 E(NOE )=6.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4496.641 E(kin)=5318.277 temperature=376.410 | | Etotal =-9814.918 grad(E)=30.236 E(BOND)=1767.483 E(ANGL)=1557.014 | | E(DIHE)=2308.541 E(IMPR)=368.845 E(VDW )=397.394 E(ELEC)=-16258.230 | | E(HARM)=0.000 E(CDIH)=14.091 E(NCS )=0.000 E(NOE )=29.946 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.663 E(kin)=51.125 temperature=3.618 | | Etotal =109.749 grad(E)=0.397 E(BOND)=42.886 E(ANGL)=40.169 | | E(DIHE)=13.832 E(IMPR)=22.795 E(VDW )=36.620 E(ELEC)=72.635 | | E(HARM)=0.000 E(CDIH)=4.016 E(NCS )=0.000 E(NOE )=6.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.04937 0.02782 -0.00315 ang. mom. [amu A/ps] : -54624.25607 177817.01398 36985.99689 kin. ener. [Kcal/mol] : 0.91247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-4966.440 E(kin)=4919.389 temperature=348.179 | | Etotal =-9885.829 grad(E)=29.367 E(BOND)=1710.861 E(ANGL)=1527.103 | | E(DIHE)=2300.592 E(IMPR)=495.129 E(VDW )=421.418 E(ELEC)=-16393.117 | | E(HARM)=0.000 E(CDIH)=12.619 E(NCS )=0.000 E(NOE )=39.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5292.659 E(kin)=4982.026 temperature=352.612 | | Etotal =-10274.685 grad(E)=28.660 E(BOND)=1731.800 E(ANGL)=1416.806 | | E(DIHE)=2315.095 E(IMPR)=321.567 E(VDW )=401.010 E(ELEC)=-16513.836 | | E(HARM)=0.000 E(CDIH)=17.389 E(NCS )=0.000 E(NOE )=35.484 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5140.715 E(kin)=4986.426 temperature=352.923 | | Etotal =-10127.140 grad(E)=29.305 E(BOND)=1702.001 E(ANGL)=1479.857 | | E(DIHE)=2303.674 E(IMPR)=379.003 E(VDW )=394.196 E(ELEC)=-16431.771 | | E(HARM)=0.000 E(CDIH)=14.849 E(NCS )=0.000 E(NOE )=31.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.199 E(kin)=44.205 temperature=3.129 | | Etotal =97.954 grad(E)=0.418 E(BOND)=33.783 E(ANGL)=30.307 | | E(DIHE)=6.654 E(IMPR)=39.629 E(VDW )=8.696 E(ELEC)=32.663 | | E(HARM)=0.000 E(CDIH)=3.774 E(NCS )=0.000 E(NOE )=4.823 | | 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 578802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579494 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5430.405 E(kin)=4986.169 temperature=352.905 | | Etotal =-10416.573 grad(E)=28.485 E(BOND)=1684.865 E(ANGL)=1440.093 | | E(DIHE)=2314.598 E(IMPR)=345.121 E(VDW )=505.255 E(ELEC)=-16751.459 | | E(HARM)=0.000 E(CDIH)=17.343 E(NCS )=0.000 E(NOE )=27.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5344.557 E(kin)=4961.614 temperature=351.167 | | Etotal =-10306.171 grad(E)=28.978 E(BOND)=1683.584 E(ANGL)=1440.735 | | E(DIHE)=2334.528 E(IMPR)=342.226 E(VDW )=479.339 E(ELEC)=-16635.888 | | E(HARM)=0.000 E(CDIH)=14.218 E(NCS )=0.000 E(NOE )=35.086 | | 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 50 steps ----------------------- | E(kin)+E(total)=37.599 E(kin)=41.825 temperature=2.960 | | Etotal =58.658 grad(E)=0.339 E(BOND)=33.833 E(ANGL)=29.607 | | E(DIHE)=13.325 E(IMPR)=14.383 E(VDW )=39.936 E(ELEC)=88.285 | | E(HARM)=0.000 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=4.703 | | E(COUP)=0.000 E(CARB)=0.000 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)=-5242.636 E(kin)=4974.020 temperature=352.045 | | Etotal =-10216.656 grad(E)=29.142 E(BOND)=1692.793 E(ANGL)=1460.296 | | E(DIHE)=2319.101 E(IMPR)=360.615 E(VDW )=436.768 E(ELEC)=-16533.829 | | E(HARM)=0.000 E(CDIH)=14.534 E(NCS )=0.000 E(NOE )=33.068 | | 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 100 steps ----------------------- | E(kin)+E(total)=125.772 E(kin)=44.784 temperature=3.170 | | Etotal =120.544 grad(E)=0.414 E(BOND)=35.040 E(ANGL)=35.779 | | E(DIHE)=18.679 E(IMPR)=35.026 E(VDW )=51.455 E(ELEC)=121.846 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=5.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579773 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579983 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5478.550 E(kin)=4906.405 temperature=347.260 | | Etotal =-10384.954 grad(E)=28.915 E(BOND)=1713.745 E(ANGL)=1437.768 | | E(DIHE)=2310.702 E(IMPR)=340.581 E(VDW )=503.329 E(ELEC)=-16733.145 | | E(HARM)=0.000 E(CDIH)=10.542 E(NCS )=0.000 E(NOE )=31.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5442.362 E(kin)=4950.329 temperature=350.368 | | Etotal =-10392.691 grad(E)=28.814 E(BOND)=1677.757 E(ANGL)=1446.753 | | E(DIHE)=2324.828 E(IMPR)=327.131 E(VDW )=504.170 E(ELEC)=-16711.923 | | E(HARM)=0.000 E(CDIH)=13.233 E(NCS )=0.000 E(NOE )=25.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.646 E(kin)=38.459 temperature=2.722 | | Etotal =46.694 grad(E)=0.182 E(BOND)=33.129 E(ANGL)=30.526 | | E(DIHE)=9.018 E(IMPR)=9.397 E(VDW )=12.754 E(ELEC)=36.018 | | E(HARM)=0.000 E(CDIH)=3.291 E(NCS )=0.000 E(NOE )=5.039 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5309.211 E(kin)=4966.123 temperature=351.486 | | Etotal =-10275.334 grad(E)=29.032 E(BOND)=1687.781 E(ANGL)=1455.782 | | E(DIHE)=2321.010 E(IMPR)=349.453 E(VDW )=459.235 E(ELEC)=-16593.194 | | E(HARM)=0.000 E(CDIH)=14.100 E(NCS )=0.000 E(NOE )=30.499 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=140.514 E(kin)=44.213 temperature=3.129 | | Etotal =131.531 grad(E)=0.386 E(BOND)=35.137 E(ANGL)=34.710 | | E(DIHE)=16.340 E(IMPR)=33.113 E(VDW )=53.187 E(ELEC)=131.827 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=6.285 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580398 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5408.100 E(kin)=4896.362 temperature=346.549 | | Etotal =-10304.461 grad(E)=29.102 E(BOND)=1727.574 E(ANGL)=1462.691 | | E(DIHE)=2327.374 E(IMPR)=335.086 E(VDW )=496.700 E(ELEC)=-16697.819 | | E(HARM)=0.000 E(CDIH)=12.605 E(NCS )=0.000 E(NOE )=31.326 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5418.577 E(kin)=4937.391 temperature=349.453 | | Etotal =-10355.968 grad(E)=28.825 E(BOND)=1670.111 E(ANGL)=1431.643 | | E(DIHE)=2318.963 E(IMPR)=335.932 E(VDW )=485.668 E(ELEC)=-16640.182 | | E(HARM)=0.000 E(CDIH)=10.580 E(NCS )=0.000 E(NOE )=31.318 | | 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)=25.857 E(kin)=29.409 temperature=2.081 | | Etotal =33.482 grad(E)=0.213 E(BOND)=34.016 E(ANGL)=24.158 | | E(DIHE)=5.880 E(IMPR)=9.283 E(VDW )=25.195 E(ELEC)=31.589 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=4.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5336.553 E(kin)=4958.940 temperature=350.978 | | Etotal =-10295.492 grad(E)=28.981 E(BOND)=1683.363 E(ANGL)=1449.747 | | E(DIHE)=2320.498 E(IMPR)=346.073 E(VDW )=465.843 E(ELEC)=-16604.941 | | E(HARM)=0.000 E(CDIH)=13.220 E(NCS )=0.000 E(NOE )=30.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.217 E(kin)=42.862 temperature=3.034 | | Etotal =120.310 grad(E)=0.362 E(BOND)=35.690 E(ANGL)=34.041 | | E(DIHE)=14.480 E(IMPR)=29.634 E(VDW )=49.106 E(ELEC)=117.035 | | E(HARM)=0.000 E(CDIH)=3.434 E(NCS )=0.000 E(NOE )=5.867 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.05410 0.00138 -0.02952 ang. mom. [amu A/ps] : 100019.60800 98098.96030 131420.78533 kin. ener. [Kcal/mol] : 1.07628 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-5517.597 E(kin)=4634.625 temperature=328.024 | | Etotal =-10152.222 grad(E)=29.141 E(BOND)=1696.534 E(ANGL)=1511.937 | | E(DIHE)=2327.374 E(IMPR)=469.121 E(VDW )=496.700 E(ELEC)=-16697.819 | | E(HARM)=0.000 E(CDIH)=12.605 E(NCS )=0.000 E(NOE )=31.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5968.123 E(kin)=4648.287 temperature=328.991 | | Etotal =-10616.409 grad(E)=28.217 E(BOND)=1652.315 E(ANGL)=1403.113 | | E(DIHE)=2319.104 E(IMPR)=318.540 E(VDW )=429.968 E(ELEC)=-16775.482 | | E(HARM)=0.000 E(CDIH)=10.932 E(NCS )=0.000 E(NOE )=25.100 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5795.414 E(kin)=4647.321 temperature=328.922 | | Etotal =-10442.734 grad(E)=28.646 E(BOND)=1642.925 E(ANGL)=1439.217 | | E(DIHE)=2318.912 E(IMPR)=360.112 E(VDW )=466.150 E(ELEC)=-16710.358 | | E(HARM)=0.000 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=28.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=122.380 E(kin)=45.678 temperature=3.233 | | Etotal =103.197 grad(E)=0.289 E(BOND)=26.462 E(ANGL)=32.741 | | E(DIHE)=6.138 E(IMPR)=28.679 E(VDW )=21.808 E(ELEC)=42.993 | | E(HARM)=0.000 E(CDIH)=3.174 E(NCS )=0.000 E(NOE )=3.683 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6221.836 E(kin)=4592.167 temperature=325.019 | | Etotal =-10814.004 grad(E)=27.834 E(BOND)=1591.111 E(ANGL)=1421.658 | | E(DIHE)=2320.944 E(IMPR)=318.876 E(VDW )=552.829 E(ELEC)=-17056.489 | | E(HARM)=0.000 E(CDIH)=10.584 E(NCS )=0.000 E(NOE )=26.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6133.526 E(kin)=4621.223 temperature=327.075 | | Etotal =-10754.749 grad(E)=28.137 E(BOND)=1602.537 E(ANGL)=1407.444 | | E(DIHE)=2319.434 E(IMPR)=320.309 E(VDW )=478.467 E(ELEC)=-16923.718 | | E(HARM)=0.000 E(CDIH)=14.019 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)=97.941 E(kin)=40.238 temperature=2.848 | | Etotal =91.678 grad(E)=0.259 E(BOND)=29.783 E(ANGL)=37.529 | | E(DIHE)=3.110 E(IMPR)=8.876 E(VDW )=35.119 E(ELEC)=99.209 | | E(HARM)=0.000 E(CDIH)=3.194 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5964.470 E(kin)=4634.272 temperature=327.999 | | Etotal =-10598.741 grad(E)=28.391 E(BOND)=1622.731 E(ANGL)=1423.331 | | E(DIHE)=2319.173 E(IMPR)=340.211 E(VDW )=472.309 E(ELEC)=-16817.038 | | E(HARM)=0.000 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=27.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=202.150 E(kin)=44.978 temperature=3.183 | | Etotal =184.026 grad(E)=0.374 E(BOND)=34.662 E(ANGL)=38.634 | | E(DIHE)=4.872 E(IMPR)=29.098 E(VDW )=29.873 E(ELEC)=131.248 | | E(HARM)=0.000 E(CDIH)=3.386 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 | ------------------------------------------------------------------------------- NBONDS: found 581593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6193.654 E(kin)=4594.581 temperature=325.190 | | Etotal =-10788.235 grad(E)=28.375 E(BOND)=1623.587 E(ANGL)=1374.351 | | E(DIHE)=2318.866 E(IMPR)=342.236 E(VDW )=564.595 E(ELEC)=-17058.593 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=28.500 | | 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)=-6182.594 E(kin)=4589.740 temperature=324.847 | | Etotal =-10772.334 grad(E)=28.146 E(BOND)=1602.406 E(ANGL)=1400.207 | | E(DIHE)=2324.628 E(IMPR)=319.133 E(VDW )=595.238 E(ELEC)=-17060.883 | | E(HARM)=0.000 E(CDIH)=14.375 E(NCS )=0.000 E(NOE )=32.562 | | 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)=21.787 E(kin)=34.147 temperature=2.417 | | Etotal =36.219 grad(E)=0.225 E(BOND)=24.893 E(ANGL)=23.215 | | E(DIHE)=4.922 E(IMPR)=9.544 E(VDW )=28.241 E(ELEC)=31.969 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=4.181 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6037.178 E(kin)=4619.428 temperature=326.948 | | Etotal =-10656.606 grad(E)=28.309 E(BOND)=1615.956 E(ANGL)=1415.623 | | E(DIHE)=2320.991 E(IMPR)=333.185 E(VDW )=513.285 E(ELEC)=-16898.320 | | E(HARM)=0.000 E(CDIH)=13.370 E(NCS )=0.000 E(NOE )=29.305 | | 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 150 steps ----------------------- | E(kin)+E(total)=194.870 E(kin)=46.670 temperature=3.303 | | Etotal =172.368 grad(E)=0.351 E(BOND)=33.156 E(ANGL)=35.966 | | E(DIHE)=5.524 E(IMPR)=26.335 E(VDW )=64.953 E(ELEC)=158.234 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=5.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6265.134 E(kin)=4515.288 temperature=319.578 | | Etotal =-10780.422 grad(E)=28.385 E(BOND)=1570.892 E(ANGL)=1435.101 | | E(DIHE)=2326.647 E(IMPR)=319.440 E(VDW )=581.764 E(ELEC)=-17067.362 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=39.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6269.254 E(kin)=4598.924 temperature=325.497 | | Etotal =-10868.178 grad(E)=27.964 E(BOND)=1601.896 E(ANGL)=1392.082 | | E(DIHE)=2325.350 E(IMPR)=337.055 E(VDW )=536.930 E(ELEC)=-17103.084 | | E(HARM)=0.000 E(CDIH)=11.923 E(NCS )=0.000 E(NOE )=29.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.535 E(kin)=37.883 temperature=2.681 | | Etotal =36.099 grad(E)=0.286 E(BOND)=26.143 E(ANGL)=25.593 | | E(DIHE)=6.776 E(IMPR)=20.085 E(VDW )=17.967 E(ELEC)=19.263 | | E(HARM)=0.000 E(CDIH)=2.727 E(NCS )=0.000 E(NOE )=5.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6095.197 E(kin)=4614.302 temperature=326.585 | | Etotal =-10709.499 grad(E)=28.223 E(BOND)=1612.441 E(ANGL)=1409.737 | | E(DIHE)=2322.081 E(IMPR)=334.152 E(VDW )=519.196 E(ELEC)=-16949.511 | | E(HARM)=0.000 E(CDIH)=13.008 E(NCS )=0.000 E(NOE )=29.396 | | 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 200 steps ----------------------- | E(kin)+E(total)=196.831 E(kin)=45.510 temperature=3.221 | | Etotal =176.074 grad(E)=0.368 E(BOND)=32.131 E(ANGL)=35.182 | | E(DIHE)=6.158 E(IMPR)=24.977 E(VDW )=57.877 E(ELEC)=163.502 | | E(HARM)=0.000 E(CDIH)=3.170 E(NCS )=0.000 E(NOE )=5.642 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.02146 0.02071 -0.00376 ang. mom. [amu A/ps] :-106294.92112 15135.07717 33794.58210 kin. ener. [Kcal/mol] : 0.25593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-6347.231 E(kin)=4286.501 temperature=303.385 | | Etotal =-10633.732 grad(E)=28.538 E(BOND)=1543.768 E(ANGL)=1484.645 | | E(DIHE)=2326.647 E(IMPR)=443.710 E(VDW )=581.764 E(ELEC)=-17067.362 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=39.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584833 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6967.909 E(kin)=4219.089 temperature=298.614 | | Etotal =-11186.998 grad(E)=27.242 E(BOND)=1525.083 E(ANGL)=1238.545 | | E(DIHE)=2340.525 E(IMPR)=328.498 E(VDW )=566.040 E(ELEC)=-17228.089 | | E(HARM)=0.000 E(CDIH)=21.259 E(NCS )=0.000 E(NOE )=21.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6728.004 E(kin)=4312.941 temperature=305.256 | | Etotal =-11040.945 grad(E)=27.417 E(BOND)=1545.261 E(ANGL)=1326.699 | | E(DIHE)=2333.309 E(IMPR)=347.198 E(VDW )=560.298 E(ELEC)=-17192.454 | | E(HARM)=0.000 E(CDIH)=13.448 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=197.102 E(kin)=44.716 temperature=3.165 | | Etotal =170.700 grad(E)=0.403 E(BOND)=31.678 E(ANGL)=55.792 | | E(DIHE)=6.768 E(IMPR)=38.702 E(VDW )=27.436 E(ELEC)=49.648 | | E(HARM)=0.000 E(CDIH)=2.858 E(NCS )=0.000 E(NOE )=5.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585469 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585876 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7042.040 E(kin)=4284.918 temperature=303.273 | | Etotal =-11326.958 grad(E)=26.671 E(BOND)=1465.158 E(ANGL)=1299.585 | | E(DIHE)=2318.962 E(IMPR)=292.983 E(VDW )=569.837 E(ELEC)=-17312.374 | | E(HARM)=0.000 E(CDIH)=11.132 E(NCS )=0.000 E(NOE )=27.761 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6971.876 E(kin)=4248.597 temperature=300.702 | | Etotal =-11220.473 grad(E)=27.073 E(BOND)=1518.370 E(ANGL)=1292.100 | | E(DIHE)=2334.213 E(IMPR)=310.666 E(VDW )=569.664 E(ELEC)=-17290.481 | | E(HARM)=0.000 E(CDIH)=16.122 E(NCS )=0.000 E(NOE )=28.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.138 E(kin)=32.728 temperature=2.316 | | Etotal =54.240 grad(E)=0.237 E(BOND)=20.536 E(ANGL)=28.588 | | E(DIHE)=11.124 E(IMPR)=14.483 E(VDW )=14.618 E(ELEC)=34.228 | | E(HARM)=0.000 E(CDIH)=6.104 E(NCS )=0.000 E(NOE )=3.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6849.940 E(kin)=4280.769 temperature=302.979 | | Etotal =-11130.709 grad(E)=27.245 E(BOND)=1531.816 E(ANGL)=1309.399 | | E(DIHE)=2333.761 E(IMPR)=328.932 E(VDW )=564.981 E(ELEC)=-17241.467 | | E(HARM)=0.000 E(CDIH)=14.785 E(NCS )=0.000 E(NOE )=27.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=187.036 E(kin)=50.698 temperature=3.588 | | Etotal =155.235 grad(E)=0.373 E(BOND)=29.890 E(ANGL)=47.585 | | E(DIHE)=9.219 E(IMPR)=34.459 E(VDW )=22.475 E(ELEC)=64.966 | | E(HARM)=0.000 E(CDIH)=4.950 E(NCS )=0.000 E(NOE )=4.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587722 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7076.676 E(kin)=4212.007 temperature=298.112 | | Etotal =-11288.683 grad(E)=26.806 E(BOND)=1558.811 E(ANGL)=1265.215 | | E(DIHE)=2311.911 E(IMPR)=327.681 E(VDW )=614.231 E(ELEC)=-17404.556 | | E(HARM)=0.000 E(CDIH)=11.835 E(NCS )=0.000 E(NOE )=26.190 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7071.029 E(kin)=4241.559 temperature=300.204 | | Etotal =-11312.588 grad(E)=26.907 E(BOND)=1510.116 E(ANGL)=1274.629 | | E(DIHE)=2308.806 E(IMPR)=309.977 E(VDW )=602.506 E(ELEC)=-17357.853 | | E(HARM)=0.000 E(CDIH)=12.480 E(NCS )=0.000 E(NOE )=26.753 | | 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)=22.724 E(kin)=28.350 temperature=2.007 | | Etotal =33.900 grad(E)=0.231 E(BOND)=28.319 E(ANGL)=21.497 | | E(DIHE)=7.681 E(IMPR)=12.354 E(VDW )=19.702 E(ELEC)=31.915 | | E(HARM)=0.000 E(CDIH)=2.411 E(NCS )=0.000 E(NOE )=3.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6923.636 E(kin)=4267.699 temperature=302.054 | | Etotal =-11191.335 grad(E)=27.132 E(BOND)=1524.582 E(ANGL)=1297.809 | | E(DIHE)=2325.443 E(IMPR)=322.613 E(VDW )=577.489 E(ELEC)=-17280.262 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=26.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=185.354 E(kin)=48.199 temperature=3.411 | | Etotal =154.270 grad(E)=0.368 E(BOND)=31.106 E(ANGL)=43.957 | | E(DIHE)=14.653 E(IMPR)=30.370 E(VDW )=27.912 E(ELEC)=78.507 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=4.578 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7154.950 E(kin)=4290.364 temperature=303.658 | | Etotal =-11445.314 grad(E)=26.679 E(BOND)=1485.864 E(ANGL)=1268.228 | | E(DIHE)=2322.883 E(IMPR)=310.579 E(VDW )=639.227 E(ELEC)=-17505.436 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=26.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7111.337 E(kin)=4250.250 temperature=300.819 | | Etotal =-11361.587 grad(E)=26.819 E(BOND)=1512.543 E(ANGL)=1255.397 | | E(DIHE)=2320.404 E(IMPR)=310.247 E(VDW )=634.256 E(ELEC)=-17433.441 | | E(HARM)=0.000 E(CDIH)=10.926 E(NCS )=0.000 E(NOE )=28.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.368 E(kin)=27.656 temperature=1.957 | | Etotal =40.738 grad(E)=0.170 E(BOND)=21.173 E(ANGL)=15.091 | | E(DIHE)=5.414 E(IMPR)=11.583 E(VDW )=10.795 E(ELEC)=37.796 | | E(HARM)=0.000 E(CDIH)=2.523 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6970.561 E(kin)=4263.337 temperature=301.745 | | Etotal =-11233.898 grad(E)=27.054 E(BOND)=1521.573 E(ANGL)=1287.206 | | E(DIHE)=2324.183 E(IMPR)=319.522 E(VDW )=591.681 E(ELEC)=-17318.557 | | E(HARM)=0.000 E(CDIH)=13.244 E(NCS )=0.000 E(NOE )=27.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=180.565 E(kin)=44.617 temperature=3.158 | | Etotal =153.946 grad(E)=0.357 E(BOND)=29.410 E(ANGL)=42.935 | | E(DIHE)=13.157 E(IMPR)=27.459 E(VDW )=34.895 E(ELEC)=96.846 | | E(HARM)=0.000 E(CDIH)=4.239 E(NCS )=0.000 E(NOE )=4.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.03847 0.01248 0.05180 ang. mom. [amu A/ps] : 90135.69650 -62388.76573 76565.55426 kin. ener. [Kcal/mol] : 1.22316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-7461.316 E(kin)=3872.358 temperature=274.073 | | Etotal =-11333.674 grad(E)=26.991 E(BOND)=1461.699 E(ANGL)=1312.891 | | E(DIHE)=2322.883 E(IMPR)=401.721 E(VDW )=639.227 E(ELEC)=-17505.436 | | E(HARM)=0.000 E(CDIH)=6.543 E(NCS )=0.000 E(NOE )=26.798 | | 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 591091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7852.728 E(kin)=3886.805 temperature=275.096 | | Etotal =-11739.533 grad(E)=26.348 E(BOND)=1479.744 E(ANGL)=1166.576 | | E(DIHE)=2321.220 E(IMPR)=317.172 E(VDW )=669.707 E(ELEC)=-17733.164 | | E(HARM)=0.000 E(CDIH)=9.598 E(NCS )=0.000 E(NOE )=29.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7690.184 E(kin)=3933.777 temperature=278.420 | | Etotal =-11623.961 grad(E)=26.316 E(BOND)=1452.911 E(ANGL)=1177.682 | | E(DIHE)=2321.856 E(IMPR)=320.620 E(VDW )=633.253 E(ELEC)=-17570.349 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=29.041 | | 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)=114.168 E(kin)=30.508 temperature=2.159 | | Etotal =100.644 grad(E)=0.218 E(BOND)=25.470 E(ANGL)=26.548 | | E(DIHE)=7.331 E(IMPR)=20.853 E(VDW )=27.452 E(ELEC)=83.236 | | E(HARM)=0.000 E(CDIH)=2.174 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 | ------------------------------------------------------------------------------- NBONDS: found 592303 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7960.110 E(kin)=3863.428 temperature=273.441 | | Etotal =-11823.537 grad(E)=25.881 E(BOND)=1444.942 E(ANGL)=1153.402 | | E(DIHE)=2344.069 E(IMPR)=292.292 E(VDW )=653.114 E(ELEC)=-17751.033 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=28.621 | | 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)=-7927.270 E(kin)=3897.106 temperature=275.825 | | Etotal =-11824.376 grad(E)=25.954 E(BOND)=1438.034 E(ANGL)=1163.664 | | E(DIHE)=2331.674 E(IMPR)=290.673 E(VDW )=633.454 E(ELEC)=-17718.555 | | E(HARM)=0.000 E(CDIH)=10.135 E(NCS )=0.000 E(NOE )=26.545 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.795 E(kin)=26.442 temperature=1.871 | | Etotal =36.993 grad(E)=0.167 E(BOND)=21.134 E(ANGL)=20.568 | | E(DIHE)=8.172 E(IMPR)=14.563 E(VDW )=9.998 E(ELEC)=25.467 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=2.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7808.727 E(kin)=3915.442 temperature=277.122 | | Etotal =-11724.168 grad(E)=26.135 E(BOND)=1445.472 E(ANGL)=1170.673 | | E(DIHE)=2326.765 E(IMPR)=305.647 E(VDW )=633.353 E(ELEC)=-17644.452 | | E(HARM)=0.000 E(CDIH)=10.581 E(NCS )=0.000 E(NOE )=27.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.762 E(kin)=33.929 temperature=2.401 | | Etotal =125.660 grad(E)=0.266 E(BOND)=24.557 E(ANGL)=24.760 | | E(DIHE)=9.185 E(IMPR)=23.402 E(VDW )=20.659 E(ELEC)=96.331 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=2.498 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8029.121 E(kin)=3915.943 temperature=277.158 | | Etotal =-11945.064 grad(E)=25.776 E(BOND)=1413.306 E(ANGL)=1147.471 | | E(DIHE)=2363.305 E(IMPR)=284.895 E(VDW )=684.363 E(ELEC)=-17868.733 | | E(HARM)=0.000 E(CDIH)=10.512 E(NCS )=0.000 E(NOE )=19.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7975.184 E(kin)=3895.748 temperature=275.728 | | Etotal =-11870.932 grad(E)=25.866 E(BOND)=1429.241 E(ANGL)=1158.017 | | E(DIHE)=2360.388 E(IMPR)=286.924 E(VDW )=681.643 E(ELEC)=-17825.741 | | E(HARM)=0.000 E(CDIH)=11.240 E(NCS )=0.000 E(NOE )=27.355 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.282 E(kin)=25.849 temperature=1.830 | | Etotal =38.198 grad(E)=0.171 E(BOND)=29.555 E(ANGL)=23.152 | | E(DIHE)=8.864 E(IMPR)=9.460 E(VDW )=17.273 E(ELEC)=55.743 | | E(HARM)=0.000 E(CDIH)=2.057 E(NCS )=0.000 E(NOE )=2.640 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7864.213 E(kin)=3908.877 temperature=276.658 | | Etotal =-11773.090 grad(E)=26.045 E(BOND)=1440.062 E(ANGL)=1166.454 | | E(DIHE)=2337.973 E(IMPR)=299.406 E(VDW )=649.450 E(ELEC)=-17704.882 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=27.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=143.187 E(kin)=32.808 temperature=2.322 | | Etotal =125.698 grad(E)=0.270 E(BOND)=27.418 E(ANGL)=24.959 | | E(DIHE)=18.266 E(IMPR)=21.745 E(VDW )=30.037 E(ELEC)=120.522 | | E(HARM)=0.000 E(CDIH)=2.367 E(NCS )=0.000 E(NOE )=2.554 | | 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 595305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595755 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596648 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8054.146 E(kin)=3969.729 temperature=280.965 | | Etotal =-12023.875 grad(E)=25.531 E(BOND)=1389.821 E(ANGL)=1133.094 | | E(DIHE)=2334.523 E(IMPR)=309.095 E(VDW )=714.799 E(ELEC)=-17940.354 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=27.603 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8040.260 E(kin)=3889.653 temperature=275.297 | | Etotal =-11929.914 grad(E)=25.728 E(BOND)=1424.135 E(ANGL)=1162.255 | | E(DIHE)=2334.699 E(IMPR)=300.932 E(VDW )=711.831 E(ELEC)=-17897.494 | | E(HARM)=0.000 E(CDIH)=9.723 E(NCS )=0.000 E(NOE )=24.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.200 E(kin)=35.383 temperature=2.504 | | Etotal =38.531 grad(E)=0.163 E(BOND)=25.833 E(ANGL)=23.884 | | E(DIHE)=11.968 E(IMPR)=15.295 E(VDW )=29.980 E(ELEC)=37.732 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=2.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7908.225 E(kin)=3904.071 temperature=276.318 | | Etotal =-11812.296 grad(E)=25.966 E(BOND)=1436.080 E(ANGL)=1165.404 | | E(DIHE)=2337.154 E(IMPR)=299.787 E(VDW )=665.045 E(ELEC)=-17753.035 | | E(HARM)=0.000 E(CDIH)=10.531 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 200 steps ----------------------- | E(kin)+E(total)=145.911 E(kin)=34.490 temperature=2.441 | | Etotal =129.740 grad(E)=0.283 E(BOND)=27.896 E(ANGL)=24.762 | | E(DIHE)=16.972 E(IMPR)=20.336 E(VDW )=40.385 E(ELEC)=134.931 | | E(HARM)=0.000 E(CDIH)=2.349 E(NCS )=0.000 E(NOE )=3.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.03690 -0.00232 0.00082 ang. mom. [amu A/ps] :-280324.94733 148207.20294 -78058.98301 kin. ener. [Kcal/mol] : 0.38742 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-8345.986 E(kin)=3565.373 temperature=252.346 | | Etotal =-11911.359 grad(E)=26.039 E(BOND)=1366.838 E(ANGL)=1176.461 | | E(DIHE)=2334.523 E(IMPR)=401.226 E(VDW )=714.799 E(ELEC)=-17940.354 | | E(HARM)=0.000 E(CDIH)=7.544 E(NCS )=0.000 E(NOE )=27.603 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597906 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8742.969 E(kin)=3557.523 temperature=251.790 | | Etotal =-12300.492 grad(E)=25.136 E(BOND)=1371.632 E(ANGL)=1098.076 | | E(DIHE)=2357.395 E(IMPR)=285.233 E(VDW )=737.757 E(ELEC)=-18183.554 | | E(HARM)=0.000 E(CDIH)=9.059 E(NCS )=0.000 E(NOE )=23.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8601.622 E(kin)=3581.272 temperature=253.471 | | Etotal =-12182.894 grad(E)=25.207 E(BOND)=1365.780 E(ANGL)=1112.735 | | E(DIHE)=2339.225 E(IMPR)=295.829 E(VDW )=695.022 E(ELEC)=-18028.944 | | E(HARM)=0.000 E(CDIH)=10.183 E(NCS )=0.000 E(NOE )=27.276 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=120.745 E(kin)=35.383 temperature=2.504 | | Etotal =101.741 grad(E)=0.370 E(BOND)=26.063 E(ANGL)=33.967 | | E(DIHE)=15.087 E(IMPR)=25.687 E(VDW )=24.345 E(ELEC)=68.442 | | E(HARM)=0.000 E(CDIH)=2.220 E(NCS )=0.000 E(NOE )=3.034 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599212 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8920.910 E(kin)=3555.579 temperature=251.652 | | Etotal =-12476.489 grad(E)=24.401 E(BOND)=1347.110 E(ANGL)=1054.749 | | E(DIHE)=2361.172 E(IMPR)=258.979 E(VDW )=832.633 E(ELEC)=-18366.199 | | E(HARM)=0.000 E(CDIH)=9.778 E(NCS )=0.000 E(NOE )=25.289 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8822.633 E(kin)=3553.028 temperature=251.472 | | Etotal =-12375.661 grad(E)=24.841 E(BOND)=1354.485 E(ANGL)=1071.742 | | E(DIHE)=2367.891 E(IMPR)=270.237 E(VDW )=796.444 E(ELEC)=-18271.351 | | E(HARM)=0.000 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=24.382 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.668 E(kin)=26.846 temperature=1.900 | | Etotal =55.531 grad(E)=0.310 E(BOND)=23.584 E(ANGL)=24.222 | | E(DIHE)=8.159 E(IMPR)=8.726 E(VDW )=21.927 E(ELEC)=41.470 | | E(HARM)=0.000 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=3.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8712.127 E(kin)=3567.150 temperature=252.471 | | Etotal =-12279.277 grad(E)=25.024 E(BOND)=1360.132 E(ANGL)=1092.239 | | E(DIHE)=2353.558 E(IMPR)=283.033 E(VDW )=745.733 E(ELEC)=-18150.147 | | E(HARM)=0.000 E(CDIH)=10.345 E(NCS )=0.000 E(NOE )=25.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.868 E(kin)=34.435 temperature=2.437 | | Etotal =126.520 grad(E)=0.387 E(BOND)=25.488 E(ANGL)=35.921 | | E(DIHE)=18.776 E(IMPR)=23.059 E(VDW )=55.753 E(ELEC)=133.762 | | E(HARM)=0.000 E(CDIH)=2.100 E(NCS )=0.000 E(NOE )=3.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599545 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600613 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8929.336 E(kin)=3523.800 temperature=249.403 | | Etotal =-12453.136 grad(E)=24.748 E(BOND)=1385.449 E(ANGL)=1061.518 | | E(DIHE)=2326.377 E(IMPR)=276.955 E(VDW )=805.824 E(ELEC)=-18342.960 | | E(HARM)=0.000 E(CDIH)=10.942 E(NCS )=0.000 E(NOE )=22.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8895.632 E(kin)=3532.806 temperature=250.041 | | Etotal =-12428.438 grad(E)=24.739 E(BOND)=1359.273 E(ANGL)=1076.414 | | E(DIHE)=2331.575 E(IMPR)=267.555 E(VDW )=809.307 E(ELEC)=-18309.952 | | E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=26.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.202 E(kin)=29.231 temperature=2.069 | | Etotal =35.910 grad(E)=0.168 E(BOND)=16.185 E(ANGL)=21.393 | | E(DIHE)=15.213 E(IMPR)=13.725 E(VDW )=8.611 E(ELEC)=31.168 | | E(HARM)=0.000 E(CDIH)=1.572 E(NCS )=0.000 E(NOE )=2.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8773.296 E(kin)=3555.702 temperature=251.661 | | Etotal =-12328.997 grad(E)=24.929 E(BOND)=1359.846 E(ANGL)=1086.964 | | E(DIHE)=2346.230 E(IMPR)=277.874 E(VDW )=766.924 E(ELEC)=-18203.415 | | E(HARM)=0.000 E(CDIH)=10.499 E(NCS )=0.000 E(NOE )=26.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=145.897 E(kin)=36.571 temperature=2.588 | | Etotal =126.671 grad(E)=0.357 E(BOND)=22.816 E(ANGL)=32.687 | | E(DIHE)=20.483 E(IMPR)=21.691 E(VDW )=54.727 E(ELEC)=133.892 | | E(HARM)=0.000 E(CDIH)=1.952 E(NCS )=0.000 E(NOE )=3.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 601222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9002.997 E(kin)=3493.082 temperature=247.229 | | Etotal =-12496.079 grad(E)=24.946 E(BOND)=1401.132 E(ANGL)=1047.380 | | E(DIHE)=2323.179 E(IMPR)=267.077 E(VDW )=854.577 E(ELEC)=-18429.503 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=30.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8960.450 E(kin)=3541.407 temperature=250.649 | | Etotal =-12501.857 grad(E)=24.564 E(BOND)=1351.950 E(ANGL)=1065.157 | | E(DIHE)=2322.024 E(IMPR)=262.278 E(VDW )=839.419 E(ELEC)=-18377.408 | | E(HARM)=0.000 E(CDIH)=8.585 E(NCS )=0.000 E(NOE )=26.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.312 E(kin)=25.152 temperature=1.780 | | Etotal =42.871 grad(E)=0.194 E(BOND)=22.932 E(ANGL)=17.122 | | E(DIHE)=7.825 E(IMPR)=13.977 E(VDW )=16.503 E(ELEC)=42.170 | | E(HARM)=0.000 E(CDIH)=2.256 E(NCS )=0.000 E(NOE )=4.859 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8820.084 E(kin)=3552.128 temperature=251.408 | | Etotal =-12372.212 grad(E)=24.838 E(BOND)=1357.872 E(ANGL)=1081.512 | | E(DIHE)=2340.179 E(IMPR)=273.975 E(VDW )=785.048 E(ELEC)=-18246.914 | | E(HARM)=0.000 E(CDIH)=10.021 E(NCS )=0.000 E(NOE )=26.095 | | 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)=151.141 E(kin)=34.635 temperature=2.451 | | Etotal =134.522 grad(E)=0.361 E(BOND)=23.100 E(ANGL)=31.045 | | E(DIHE)=20.972 E(IMPR)=21.150 E(VDW )=57.444 E(ELEC)=139.879 | | E(HARM)=0.000 E(CDIH)=2.195 E(NCS )=0.000 E(NOE )=3.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.01061 -0.00417 -0.00763 ang. mom. [amu A/ps] : -68857.41790 216239.16521 132768.96077 kin. ener. [Kcal/mol] : 0.05332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-9270.859 E(kin)=3130.470 temperature=221.565 | | Etotal =-12401.328 grad(E)=25.671 E(BOND)=1377.671 E(ANGL)=1086.534 | | E(DIHE)=2323.179 E(IMPR)=346.134 E(VDW )=854.577 E(ELEC)=-18429.503 | | E(HARM)=0.000 E(CDIH)=9.777 E(NCS )=0.000 E(NOE )=30.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9660.870 E(kin)=3238.392 temperature=229.203 | | Etotal =-12899.262 grad(E)=24.185 E(BOND)=1277.123 E(ANGL)=974.972 | | E(DIHE)=2340.986 E(IMPR)=262.686 E(VDW )=825.164 E(ELEC)=-18613.114 | | E(HARM)=0.000 E(CDIH)=9.314 E(NCS )=0.000 E(NOE )=23.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9491.957 E(kin)=3228.458 temperature=228.500 | | Etotal =-12720.414 grad(E)=24.854 E(BOND)=1333.223 E(ANGL)=1000.528 | | E(DIHE)=2343.579 E(IMPR)=269.132 E(VDW )=836.412 E(ELEC)=-18539.062 | | E(HARM)=0.000 E(CDIH)=8.542 E(NCS )=0.000 E(NOE )=27.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.616 E(kin)=31.096 temperature=2.201 | | Etotal =115.622 grad(E)=0.406 E(BOND)=25.702 E(ANGL)=30.432 | | E(DIHE)=7.603 E(IMPR)=15.419 E(VDW )=11.580 E(ELEC)=71.956 | | E(HARM)=0.000 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=4.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9704.435 E(kin)=3182.595 temperature=225.254 | | Etotal =-12887.030 grad(E)=24.562 E(BOND)=1308.597 E(ANGL)=982.733 | | E(DIHE)=2351.589 E(IMPR)=255.800 E(VDW )=928.626 E(ELEC)=-18738.818 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=18.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9686.252 E(kin)=3183.225 temperature=225.298 | | Etotal =-12869.477 grad(E)=24.486 E(BOND)=1315.892 E(ANGL)=983.727 | | E(DIHE)=2339.800 E(IMPR)=259.860 E(VDW )=872.279 E(ELEC)=-18676.205 | | E(HARM)=0.000 E(CDIH)=10.436 E(NCS )=0.000 E(NOE )=24.736 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.812 E(kin)=16.994 temperature=1.203 | | Etotal =20.283 grad(E)=0.200 E(BOND)=28.525 E(ANGL)=18.541 | | E(DIHE)=9.190 E(IMPR)=9.468 E(VDW )=35.847 E(ELEC)=59.625 | | E(HARM)=0.000 E(CDIH)=2.229 E(NCS )=0.000 E(NOE )=3.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9589.104 E(kin)=3205.841 temperature=226.899 | | Etotal =-12794.946 grad(E)=24.670 E(BOND)=1324.557 E(ANGL)=992.128 | | E(DIHE)=2341.689 E(IMPR)=264.496 E(VDW )=854.345 E(ELEC)=-18607.634 | | E(HARM)=0.000 E(CDIH)=9.489 E(NCS )=0.000 E(NOE )=25.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=131.423 E(kin)=33.755 temperature=2.389 | | Etotal =111.557 grad(E)=0.369 E(BOND)=28.500 E(ANGL)=26.562 | | E(DIHE)=8.643 E(IMPR)=13.608 E(VDW )=32.112 E(ELEC)=95.228 | | E(HARM)=0.000 E(CDIH)=2.222 E(NCS )=0.000 E(NOE )=4.053 | | 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 603056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9750.415 E(kin)=3188.224 temperature=225.652 | | Etotal =-12938.639 grad(E)=24.160 E(BOND)=1272.943 E(ANGL)=1017.729 | | E(DIHE)=2348.335 E(IMPR)=244.385 E(VDW )=917.148 E(ELEC)=-18771.506 | | E(HARM)=0.000 E(CDIH)=6.449 E(NCS )=0.000 E(NOE )=25.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9730.745 E(kin)=3184.637 temperature=225.398 | | Etotal =-12915.382 grad(E)=24.355 E(BOND)=1306.035 E(ANGL)=977.373 | | E(DIHE)=2344.284 E(IMPR)=265.642 E(VDW )=914.961 E(ELEC)=-18759.531 | | E(HARM)=0.000 E(CDIH)=9.014 E(NCS )=0.000 E(NOE )=26.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.181 E(kin)=23.144 temperature=1.638 | | Etotal =34.409 grad(E)=0.191 E(BOND)=30.179 E(ANGL)=17.443 | | E(DIHE)=7.937 E(IMPR)=9.751 E(VDW )=17.049 E(ELEC)=31.404 | | E(HARM)=0.000 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=4.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9636.318 E(kin)=3198.773 temperature=226.399 | | Etotal =-12835.091 grad(E)=24.565 E(BOND)=1318.383 E(ANGL)=987.209 | | E(DIHE)=2342.554 E(IMPR)=264.878 E(VDW )=874.551 E(ELEC)=-18658.266 | | E(HARM)=0.000 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=26.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.427 E(kin)=32.219 temperature=2.280 | | Etotal =109.154 grad(E)=0.354 E(BOND)=30.353 E(ANGL)=24.903 | | E(DIHE)=8.503 E(IMPR)=12.468 E(VDW )=40.010 E(ELEC)=107.246 | | E(HARM)=0.000 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604437 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9824.341 E(kin)=3171.887 temperature=224.496 | | Etotal =-12996.229 grad(E)=24.520 E(BOND)=1268.674 E(ANGL)=993.275 | | E(DIHE)=2339.212 E(IMPR)=275.838 E(VDW )=867.556 E(ELEC)=-18773.113 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=22.300 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9771.292 E(kin)=3188.399 temperature=225.665 | | Etotal =-12959.691 grad(E)=24.327 E(BOND)=1293.114 E(ANGL)=982.235 | | E(DIHE)=2346.646 E(IMPR)=261.120 E(VDW )=882.142 E(ELEC)=-18759.346 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=25.265 | | 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)=24.402 E(kin)=15.602 temperature=1.104 | | Etotal =33.206 grad(E)=0.153 E(BOND)=25.877 E(ANGL)=13.660 | | E(DIHE)=4.648 E(IMPR)=8.009 E(VDW )=28.070 E(ELEC)=26.562 | | E(HARM)=0.000 E(CDIH)=1.568 E(NCS )=0.000 E(NOE )=4.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9670.061 E(kin)=3196.180 temperature=226.215 | | Etotal =-12866.241 grad(E)=24.505 E(BOND)=1312.066 E(ANGL)=985.966 | | E(DIHE)=2343.577 E(IMPR)=263.938 E(VDW )=876.448 E(ELEC)=-18683.536 | | E(HARM)=0.000 E(CDIH)=9.281 E(NCS )=0.000 E(NOE )=26.018 | | 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 200 steps ----------------------- | E(kin)+E(total)=125.471 E(kin)=29.318 temperature=2.075 | | Etotal =110.103 grad(E)=0.332 E(BOND)=31.275 E(ANGL)=22.724 | | E(DIHE)=7.922 E(IMPR)=11.630 E(VDW )=37.529 E(ELEC)=103.529 | | E(HARM)=0.000 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=4.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.00913 -0.01190 -0.00878 ang. mom. [amu A/ps] : 34102.62391-179469.70597 97785.25828 kin. ener. [Kcal/mol] : 0.08557 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-10147.758 E(kin)=2813.043 temperature=199.098 | | Etotal =-12960.800 grad(E)=24.720 E(BOND)=1248.383 E(ANGL)=1032.124 | | E(DIHE)=2339.212 E(IMPR)=292.709 E(VDW )=867.556 E(ELEC)=-18773.113 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=22.300 | | 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 605648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605051 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10472.156 E(kin)=2869.168 temperature=203.070 | | Etotal =-13341.324 grad(E)=22.911 E(BOND)=1235.454 E(ANGL)=911.409 | | E(DIHE)=2346.082 E(IMPR)=240.152 E(VDW )=943.851 E(ELEC)=-19048.870 | | E(HARM)=0.000 E(CDIH)=5.108 E(NCS )=0.000 E(NOE )=25.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10349.178 E(kin)=2865.374 temperature=202.802 | | Etotal =-13214.552 grad(E)=23.548 E(BOND)=1242.185 E(ANGL)=934.422 | | E(DIHE)=2347.443 E(IMPR)=248.738 E(VDW )=916.771 E(ELEC)=-18935.480 | | E(HARM)=0.000 E(CDIH)=8.417 E(NCS )=0.000 E(NOE )=22.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=92.233 E(kin)=31.500 temperature=2.229 | | Etotal =79.219 grad(E)=0.368 E(BOND)=21.959 E(ANGL)=28.704 | | E(DIHE)=4.928 E(IMPR)=11.567 E(VDW )=29.728 E(ELEC)=81.513 | | E(HARM)=0.000 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=4.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605154 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10600.510 E(kin)=2824.698 temperature=199.923 | | Etotal =-13425.207 grad(E)=23.323 E(BOND)=1237.275 E(ANGL)=880.483 | | E(DIHE)=2319.908 E(IMPR)=248.759 E(VDW )=1020.224 E(ELEC)=-19165.935 | | E(HARM)=0.000 E(CDIH)=8.046 E(NCS )=0.000 E(NOE )=26.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10556.369 E(kin)=2841.113 temperature=201.085 | | Etotal =-13397.482 grad(E)=23.156 E(BOND)=1231.494 E(ANGL)=901.207 | | E(DIHE)=2328.294 E(IMPR)=236.416 E(VDW )=1010.483 E(ELEC)=-19140.322 | | E(HARM)=0.000 E(CDIH)=9.424 E(NCS )=0.000 E(NOE )=25.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.017 E(kin)=20.527 temperature=1.453 | | Etotal =30.674 grad(E)=0.260 E(BOND)=14.884 E(ANGL)=19.121 | | E(DIHE)=11.306 E(IMPR)=9.850 E(VDW )=48.035 E(ELEC)=66.258 | | E(HARM)=0.000 E(CDIH)=2.728 E(NCS )=0.000 E(NOE )=2.756 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10452.774 E(kin)=2853.244 temperature=201.943 | | Etotal =-13306.017 grad(E)=23.352 E(BOND)=1236.839 E(ANGL)=917.814 | | E(DIHE)=2337.868 E(IMPR)=242.577 E(VDW )=963.627 E(ELEC)=-19037.901 | | E(HARM)=0.000 E(CDIH)=8.921 E(NCS )=0.000 E(NOE )=24.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.756 E(kin)=29.223 temperature=2.068 | | Etotal =109.426 grad(E)=0.374 E(BOND)=19.505 E(ANGL)=29.506 | | E(DIHE)=12.951 E(IMPR)=12.384 E(VDW )=61.571 E(ELEC)=126.520 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=4.091 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605602 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10611.895 E(kin)=2816.054 temperature=199.311 | | Etotal =-13427.949 grad(E)=23.023 E(BOND)=1189.748 E(ANGL)=881.230 | | E(DIHE)=2346.796 E(IMPR)=227.095 E(VDW )=886.718 E(ELEC)=-18998.908 | | E(HARM)=0.000 E(CDIH)=9.806 E(NCS )=0.000 E(NOE )=29.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10620.487 E(kin)=2826.419 temperature=200.045 | | Etotal =-13446.907 grad(E)=23.037 E(BOND)=1217.500 E(ANGL)=889.526 | | E(DIHE)=2330.872 E(IMPR)=229.108 E(VDW )=939.829 E(ELEC)=-19091.169 | | E(HARM)=0.000 E(CDIH)=8.565 E(NCS )=0.000 E(NOE )=28.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.672 E(kin)=21.669 temperature=1.534 | | Etotal =22.572 grad(E)=0.177 E(BOND)=24.632 E(ANGL)=20.716 | | E(DIHE)=6.572 E(IMPR)=8.248 E(VDW )=40.369 E(ELEC)=54.800 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=2.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10508.678 E(kin)=2844.302 temperature=201.311 | | Etotal =-13352.980 grad(E)=23.247 E(BOND)=1230.393 E(ANGL)=908.385 | | E(DIHE)=2335.536 E(IMPR)=238.087 E(VDW )=955.694 E(ELEC)=-19055.657 | | E(HARM)=0.000 E(CDIH)=8.802 E(NCS )=0.000 E(NOE )=25.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=129.152 E(kin)=29.761 temperature=2.106 | | Etotal =112.088 grad(E)=0.355 E(BOND)=23.216 E(ANGL)=30.021 | | E(DIHE)=11.709 E(IMPR)=12.855 E(VDW )=56.537 E(ELEC)=110.919 | | E(HARM)=0.000 E(CDIH)=2.117 E(NCS )=0.000 E(NOE )=4.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607438 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10644.983 E(kin)=2842.856 temperature=201.208 | | Etotal =-13487.839 grad(E)=22.607 E(BOND)=1181.018 E(ANGL)=867.914 | | E(DIHE)=2344.185 E(IMPR)=222.785 E(VDW )=945.325 E(ELEC)=-19083.951 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=25.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10627.068 E(kin)=2830.348 temperature=200.323 | | Etotal =-13457.417 grad(E)=23.027 E(BOND)=1213.999 E(ANGL)=879.320 | | E(DIHE)=2348.998 E(IMPR)=221.511 E(VDW )=943.365 E(ELEC)=-19102.211 | | E(HARM)=0.000 E(CDIH)=9.175 E(NCS )=0.000 E(NOE )=28.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.200 E(kin)=17.232 temperature=1.220 | | Etotal =21.960 grad(E)=0.189 E(BOND)=21.539 E(ANGL)=16.818 | | E(DIHE)=5.134 E(IMPR)=6.706 E(VDW )=20.196 E(ELEC)=38.433 | | E(HARM)=0.000 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=2.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10538.276 E(kin)=2840.814 temperature=201.064 | | Etotal =-13379.089 grad(E)=23.192 E(BOND)=1226.294 E(ANGL)=901.119 | | E(DIHE)=2338.902 E(IMPR)=233.943 E(VDW )=952.612 E(ELEC)=-19067.296 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=26.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=123.272 E(kin)=27.839 temperature=1.970 | | Etotal =107.649 grad(E)=0.335 E(BOND)=23.888 E(ANGL)=30.084 | | E(DIHE)=11.975 E(IMPR)=13.663 E(VDW )=50.277 E(ELEC)=100.015 | | E(HARM)=0.000 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=4.010 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.00470 0.03334 0.00740 ang. mom. [amu A/ps] : 43873.94107 -29651.29450 -28110.22566 kin. ener. [Kcal/mol] : 0.33651 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-11012.400 E(kin)=2450.603 temperature=173.446 | | Etotal =-13463.003 grad(E)=22.677 E(BOND)=1162.628 E(ANGL)=903.303 | | E(DIHE)=2344.185 E(IMPR)=230.620 E(VDW )=945.325 E(ELEC)=-19083.951 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=25.328 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609536 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11295.672 E(kin)=2481.523 temperature=175.634 | | Etotal =-13777.196 grad(E)=21.742 E(BOND)=1137.235 E(ANGL)=830.877 | | E(DIHE)=2342.706 E(IMPR)=235.527 E(VDW )=1026.965 E(ELEC)=-19390.395 | | E(HARM)=0.000 E(CDIH)=11.962 E(NCS )=0.000 E(NOE )=27.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11195.327 E(kin)=2507.499 temperature=177.473 | | Etotal =-13702.826 grad(E)=21.843 E(BOND)=1155.388 E(ANGL)=833.865 | | E(DIHE)=2346.224 E(IMPR)=220.451 E(VDW )=967.992 E(ELEC)=-19265.429 | | E(HARM)=0.000 E(CDIH)=10.459 E(NCS )=0.000 E(NOE )=28.224 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.024 E(kin)=26.921 temperature=1.905 | | Etotal =80.548 grad(E)=0.258 E(BOND)=20.794 E(ANGL)=30.996 | | E(DIHE)=5.619 E(IMPR)=7.720 E(VDW )=31.765 E(ELEC)=72.071 | | E(HARM)=0.000 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=2.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610143 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610386 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11392.521 E(kin)=2495.747 temperature=176.641 | | Etotal =-13888.268 grad(E)=21.542 E(BOND)=1119.972 E(ANGL)=815.496 | | E(DIHE)=2348.875 E(IMPR)=224.353 E(VDW )=1087.523 E(ELEC)=-19519.370 | | E(HARM)=0.000 E(CDIH)=7.158 E(NCS )=0.000 E(NOE )=27.726 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11366.525 E(kin)=2484.884 temperature=175.872 | | Etotal =-13851.409 grad(E)=21.459 E(BOND)=1138.192 E(ANGL)=813.463 | | E(DIHE)=2345.936 E(IMPR)=215.890 E(VDW )=1065.340 E(ELEC)=-19466.931 | | E(HARM)=0.000 E(CDIH)=8.600 E(NCS )=0.000 E(NOE )=28.100 | | 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)=23.498 E(kin)=18.200 temperature=1.288 | | Etotal =18.469 grad(E)=0.160 E(BOND)=16.750 E(ANGL)=16.169 | | E(DIHE)=4.821 E(IMPR)=9.992 E(VDW )=23.131 E(ELEC)=33.312 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=3.362 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11280.926 E(kin)=2496.192 temperature=176.672 | | Etotal =-13777.117 grad(E)=21.651 E(BOND)=1146.790 E(ANGL)=823.664 | | E(DIHE)=2346.080 E(IMPR)=218.171 E(VDW )=1016.666 E(ELEC)=-19366.180 | | E(HARM)=0.000 E(CDIH)=9.529 E(NCS )=0.000 E(NOE )=28.162 | | 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 100 steps ----------------------- | E(kin)+E(total)=110.082 E(kin)=25.610 temperature=1.813 | | Etotal =94.519 grad(E)=0.288 E(BOND)=20.746 E(ANGL)=26.742 | | E(DIHE)=5.237 E(IMPR)=9.215 E(VDW )=56.047 E(ELEC)=115.337 | | E(HARM)=0.000 E(CDIH)=2.159 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 610819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11455.121 E(kin)=2461.861 temperature=174.243 | | Etotal =-13916.982 grad(E)=21.135 E(BOND)=1112.640 E(ANGL)=824.735 | | E(DIHE)=2357.072 E(IMPR)=199.177 E(VDW )=1118.396 E(ELEC)=-19554.949 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=21.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11431.236 E(kin)=2478.928 temperature=175.451 | | Etotal =-13910.164 grad(E)=21.327 E(BOND)=1137.502 E(ANGL)=805.780 | | E(DIHE)=2347.739 E(IMPR)=215.424 E(VDW )=1104.872 E(ELEC)=-19558.421 | | E(HARM)=0.000 E(CDIH)=8.775 E(NCS )=0.000 E(NOE )=28.165 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.799 E(kin)=12.817 temperature=0.907 | | Etotal =24.074 grad(E)=0.188 E(BOND)=21.345 E(ANGL)=9.036 | | E(DIHE)=2.652 E(IMPR)=9.837 E(VDW )=14.515 E(ELEC)=25.717 | | E(HARM)=0.000 E(CDIH)=2.488 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11331.029 E(kin)=2490.437 temperature=176.265 | | Etotal =-13821.466 grad(E)=21.543 E(BOND)=1143.694 E(ANGL)=817.703 | | E(DIHE)=2346.633 E(IMPR)=217.255 E(VDW )=1046.068 E(ELEC)=-19430.260 | | E(HARM)=0.000 E(CDIH)=9.278 E(NCS )=0.000 E(NOE )=28.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.207 E(kin)=23.627 temperature=1.672 | | Etotal =100.413 grad(E)=0.301 E(BOND)=21.401 E(ANGL)=23.981 | | E(DIHE)=4.609 E(IMPR)=9.516 E(VDW )=62.397 E(ELEC)=131.535 | | E(HARM)=0.000 E(CDIH)=2.302 E(NCS )=0.000 E(NOE )=3.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612432 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11435.318 E(kin)=2472.784 temperature=175.016 | | Etotal =-13908.102 grad(E)=21.567 E(BOND)=1102.270 E(ANGL)=834.872 | | E(DIHE)=2339.413 E(IMPR)=248.330 E(VDW )=1137.764 E(ELEC)=-19605.782 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11444.348 E(kin)=2471.098 temperature=174.896 | | Etotal =-13915.445 grad(E)=21.320 E(BOND)=1127.953 E(ANGL)=810.822 | | E(DIHE)=2350.058 E(IMPR)=219.229 E(VDW )=1090.337 E(ELEC)=-19545.068 | | E(HARM)=0.000 E(CDIH)=7.718 E(NCS )=0.000 E(NOE )=23.504 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.909 E(kin)=18.692 temperature=1.323 | | Etotal =19.812 grad(E)=0.194 E(BOND)=24.472 E(ANGL)=14.442 | | E(DIHE)=5.769 E(IMPR)=12.164 E(VDW )=28.719 E(ELEC)=30.115 | | E(HARM)=0.000 E(CDIH)=1.779 E(NCS )=0.000 E(NOE )=2.337 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11359.359 E(kin)=2485.602 temperature=175.923 | | Etotal =-13844.961 grad(E)=21.487 E(BOND)=1139.759 E(ANGL)=815.983 | | E(DIHE)=2347.489 E(IMPR)=217.749 E(VDW )=1057.135 E(ELEC)=-19458.962 | | E(HARM)=0.000 E(CDIH)=8.888 E(NCS )=0.000 E(NOE )=26.998 | | 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 200 steps ----------------------- | E(kin)+E(total)=111.296 E(kin)=24.003 temperature=1.699 | | Etotal =96.520 grad(E)=0.294 E(BOND)=23.231 E(ANGL)=22.188 | | E(DIHE)=5.143 E(IMPR)=10.278 E(VDW )=59.107 E(ELEC)=125.197 | | E(HARM)=0.000 E(CDIH)=2.285 E(NCS )=0.000 E(NOE )=3.768 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.02314 0.02327 -0.00815 ang. mom. [amu A/ps] : 121487.75535 61404.74507 17754.86701 kin. ener. [Kcal/mol] : 0.32388 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-11772.279 E(kin)=2102.271 temperature=148.792 | | Etotal =-13874.550 grad(E)=21.756 E(BOND)=1092.887 E(ANGL)=869.034 | | E(DIHE)=2339.413 E(IMPR)=257.104 E(VDW )=1137.764 E(ELEC)=-19605.782 | | E(HARM)=0.000 E(CDIH)=11.930 E(NCS )=0.000 E(NOE )=23.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613552 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12153.338 E(kin)=2146.022 temperature=151.889 | | Etotal =-14299.360 grad(E)=19.516 E(BOND)=1044.403 E(ANGL)=719.897 | | E(DIHE)=2342.378 E(IMPR)=203.198 E(VDW )=1172.573 E(ELEC)=-19812.989 | | E(HARM)=0.000 E(CDIH)=6.916 E(NCS )=0.000 E(NOE )=24.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12022.373 E(kin)=2165.465 temperature=153.265 | | Etotal =-14187.837 grad(E)=20.171 E(BOND)=1068.415 E(ANGL)=755.410 | | E(DIHE)=2342.500 E(IMPR)=209.438 E(VDW )=1112.040 E(ELEC)=-19708.849 | | E(HARM)=0.000 E(CDIH)=8.489 E(NCS )=0.000 E(NOE )=24.721 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.548 E(kin)=34.673 temperature=2.454 | | Etotal =102.452 grad(E)=0.390 E(BOND)=21.965 E(ANGL)=28.594 | | E(DIHE)=4.543 E(IMPR)=14.025 E(VDW )=28.186 E(ELEC)=56.616 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=2.288 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 613974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614952 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12231.006 E(kin)=2144.051 temperature=151.749 | | Etotal =-14375.057 grad(E)=19.698 E(BOND)=1032.790 E(ANGL)=725.102 | | E(DIHE)=2351.596 E(IMPR)=202.724 E(VDW )=1120.232 E(ELEC)=-19838.972 | | E(HARM)=0.000 E(CDIH)=5.933 E(NCS )=0.000 E(NOE )=25.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12195.093 E(kin)=2129.432 temperature=150.714 | | Etotal =-14324.525 grad(E)=19.760 E(BOND)=1047.047 E(ANGL)=719.275 | | E(DIHE)=2342.239 E(IMPR)=202.810 E(VDW )=1163.436 E(ELEC)=-19831.176 | | E(HARM)=0.000 E(CDIH)=7.194 E(NCS )=0.000 E(NOE )=24.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.873 E(kin)=16.993 temperature=1.203 | | Etotal =24.225 grad(E)=0.221 E(BOND)=12.422 E(ANGL)=10.448 | | E(DIHE)=4.628 E(IMPR)=4.051 E(VDW )=19.670 E(ELEC)=14.641 | | E(HARM)=0.000 E(CDIH)=1.408 E(NCS )=0.000 E(NOE )=3.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12108.733 E(kin)=2147.448 temperature=151.989 | | Etotal =-14256.181 grad(E)=19.966 E(BOND)=1057.731 E(ANGL)=737.342 | | E(DIHE)=2342.370 E(IMPR)=206.124 E(VDW )=1137.738 E(ELEC)=-19770.012 | | E(HARM)=0.000 E(CDIH)=7.841 E(NCS )=0.000 E(NOE )=24.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=123.490 E(kin)=32.712 temperature=2.315 | | Etotal =101.057 grad(E)=0.378 E(BOND)=20.797 E(ANGL)=28.104 | | E(DIHE)=4.588 E(IMPR)=10.841 E(VDW )=35.370 E(ELEC)=73.830 | | E(HARM)=0.000 E(CDIH)=1.909 E(NCS )=0.000 E(NOE )=2.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12256.298 E(kin)=2116.315 temperature=149.786 | | Etotal =-14372.612 grad(E)=19.332 E(BOND)=1037.657 E(ANGL)=704.125 | | E(DIHE)=2344.105 E(IMPR)=201.337 E(VDW )=1068.953 E(ELEC)=-19765.335 | | E(HARM)=0.000 E(CDIH)=7.005 E(NCS )=0.000 E(NOE )=29.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12247.456 E(kin)=2120.969 temperature=150.115 | | Etotal =-14368.425 grad(E)=19.649 E(BOND)=1045.552 E(ANGL)=713.608 | | E(DIHE)=2340.236 E(IMPR)=192.227 E(VDW )=1109.133 E(ELEC)=-19804.778 | | E(HARM)=0.000 E(CDIH)=9.814 E(NCS )=0.000 E(NOE )=25.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.397 E(kin)=16.782 temperature=1.188 | | Etotal =16.759 grad(E)=0.169 E(BOND)=15.218 E(ANGL)=12.675 | | E(DIHE)=4.424 E(IMPR)=9.511 E(VDW )=34.491 E(ELEC)=34.914 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=2.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12154.974 E(kin)=2138.622 temperature=151.365 | | Etotal =-14293.596 grad(E)=19.860 E(BOND)=1053.671 E(ANGL)=729.431 | | E(DIHE)=2341.659 E(IMPR)=201.492 E(VDW )=1128.203 E(ELEC)=-19781.601 | | E(HARM)=0.000 E(CDIH)=8.499 E(NCS )=0.000 E(NOE )=25.051 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.255 E(kin)=31.034 temperature=2.196 | | Etotal =98.497 grad(E)=0.356 E(BOND)=19.963 E(ANGL)=26.557 | | E(DIHE)=4.644 E(IMPR)=12.305 E(VDW )=37.582 E(ELEC)=65.641 | | E(HARM)=0.000 E(CDIH)=2.072 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 | ------------------------------------------------------------------------------- NBONDS: found 616413 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12255.802 E(kin)=2129.810 temperature=150.741 | | Etotal =-14385.612 grad(E)=19.486 E(BOND)=1031.181 E(ANGL)=710.911 | | E(DIHE)=2332.159 E(IMPR)=192.153 E(VDW )=1126.167 E(ELEC)=-19813.358 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=28.130 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12270.197 E(kin)=2120.085 temperature=150.053 | | Etotal =-14390.282 grad(E)=19.550 E(BOND)=1039.696 E(ANGL)=706.047 | | E(DIHE)=2336.162 E(IMPR)=194.559 E(VDW )=1099.835 E(ELEC)=-19801.931 | | E(HARM)=0.000 E(CDIH)=7.399 E(NCS )=0.000 E(NOE )=27.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.825 E(kin)=15.592 temperature=1.104 | | Etotal =19.473 grad(E)=0.185 E(BOND)=12.917 E(ANGL)=11.967 | | E(DIHE)=4.277 E(IMPR)=6.594 E(VDW )=15.587 E(ELEC)=17.051 | | E(HARM)=0.000 E(CDIH)=1.114 E(NCS )=0.000 E(NOE )=2.434 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12183.780 E(kin)=2133.988 temperature=151.037 | | Etotal =-14317.767 grad(E)=19.783 E(BOND)=1050.177 E(ANGL)=723.585 | | E(DIHE)=2340.284 E(IMPR)=199.759 E(VDW )=1121.111 E(ELEC)=-19786.684 | | E(HARM)=0.000 E(CDIH)=8.224 E(NCS )=0.000 E(NOE )=25.776 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.685 E(kin)=29.112 temperature=2.060 | | Etotal =95.519 grad(E)=0.349 E(BOND)=19.422 E(ANGL)=25.832 | | E(DIHE)=5.139 E(IMPR)=11.552 E(VDW )=35.650 E(ELEC)=58.153 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=3.146 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.03626 -0.00981 0.00435 ang. mom. [amu A/ps] : 28950.60799 -19865.52184 -52135.46531 kin. ener. [Kcal/mol] : 0.40506 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-12554.741 E(kin)=1796.490 temperature=127.150 | | Etotal =-14351.230 grad(E)=19.679 E(BOND)=1031.181 E(ANGL)=740.658 | | E(DIHE)=2332.159 E(IMPR)=196.788 E(VDW )=1126.167 E(ELEC)=-19813.358 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=28.130 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 616972 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13003.736 E(kin)=1766.976 temperature=125.061 | | Etotal =-14770.713 grad(E)=18.328 E(BOND)=982.911 E(ANGL)=624.504 | | E(DIHE)=2343.084 E(IMPR)=178.649 E(VDW )=1130.144 E(ELEC)=-20062.603 | | E(HARM)=0.000 E(CDIH)=7.303 E(NCS )=0.000 E(NOE )=25.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12836.707 E(kin)=1820.501 temperature=128.849 | | Etotal =-14657.208 grad(E)=18.417 E(BOND)=979.942 E(ANGL)=658.621 | | E(DIHE)=2334.484 E(IMPR)=176.652 E(VDW )=1131.394 E(ELEC)=-19974.966 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=28.833 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.179 E(kin)=29.490 temperature=2.087 | | Etotal =117.061 grad(E)=0.400 E(BOND)=19.741 E(ANGL)=29.383 | | E(DIHE)=4.092 E(IMPR)=4.825 E(VDW )=5.283 E(ELEC)=76.356 | | E(HARM)=0.000 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=2.039 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13023.569 E(kin)=1782.142 temperature=126.134 | | Etotal =-14805.711 grad(E)=18.054 E(BOND)=974.354 E(ANGL)=630.701 | | E(DIHE)=2342.332 E(IMPR)=190.081 E(VDW )=1138.008 E(ELEC)=-20116.891 | | E(HARM)=0.000 E(CDIH)=7.571 E(NCS )=0.000 E(NOE )=28.132 | | 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)=-13018.499 E(kin)=1768.578 temperature=125.174 | | Etotal =-14787.077 grad(E)=17.964 E(BOND)=959.508 E(ANGL)=631.113 | | E(DIHE)=2341.353 E(IMPR)=174.898 E(VDW )=1153.184 E(ELEC)=-20079.342 | | E(HARM)=0.000 E(CDIH)=8.334 E(NCS )=0.000 E(NOE )=23.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.124 E(kin)=18.529 temperature=1.311 | | Etotal =19.645 grad(E)=0.293 E(BOND)=17.110 E(ANGL)=11.046 | | E(DIHE)=4.797 E(IMPR)=7.215 E(VDW )=14.883 E(ELEC)=19.023 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.185 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12927.603 E(kin)=1794.540 temperature=127.012 | | Etotal =-14722.143 grad(E)=18.190 E(BOND)=969.725 E(ANGL)=644.867 | | E(DIHE)=2337.918 E(IMPR)=175.775 E(VDW )=1142.289 E(ELEC)=-20027.154 | | E(HARM)=0.000 E(CDIH)=8.083 E(NCS )=0.000 E(NOE )=26.354 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.063 E(kin)=35.784 temperature=2.533 | | Etotal =106.118 grad(E)=0.417 E(BOND)=21.110 E(ANGL)=26.113 | | E(DIHE)=5.628 E(IMPR)=6.199 E(VDW )=15.601 E(ELEC)=76.287 | | E(HARM)=0.000 E(CDIH)=1.215 E(NCS )=0.000 E(NOE )=3.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13074.732 E(kin)=1761.844 temperature=124.698 | | Etotal =-14836.576 grad(E)=17.867 E(BOND)=984.643 E(ANGL)=617.084 | | E(DIHE)=2333.856 E(IMPR)=173.730 E(VDW )=1273.034 E(ELEC)=-20246.541 | | E(HARM)=0.000 E(CDIH)=7.321 E(NCS )=0.000 E(NOE )=20.297 | | 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)=-13066.169 E(kin)=1771.863 temperature=125.407 | | Etotal =-14838.032 grad(E)=17.834 E(BOND)=956.698 E(ANGL)=622.089 | | E(DIHE)=2339.560 E(IMPR)=177.900 E(VDW )=1207.364 E(ELEC)=-20175.763 | | E(HARM)=0.000 E(CDIH)=8.672 E(NCS )=0.000 E(NOE )=25.448 | | 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)=13.091 E(kin)=15.370 temperature=1.088 | | Etotal =13.794 grad(E)=0.150 E(BOND)=13.940 E(ANGL)=7.352 | | E(DIHE)=3.183 E(IMPR)=4.386 E(VDW )=37.322 E(ELEC)=37.425 | | E(HARM)=0.000 E(CDIH)=1.606 E(NCS )=0.000 E(NOE )=2.896 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12973.792 E(kin)=1786.981 temperature=126.477 | | Etotal =-14760.773 grad(E)=18.072 E(BOND)=965.383 E(ANGL)=637.274 | | E(DIHE)=2338.466 E(IMPR)=176.483 E(VDW )=1163.981 E(ELEC)=-20076.690 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=26.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.694 E(kin)=32.353 temperature=2.290 | | Etotal =102.739 grad(E)=0.390 E(BOND)=19.989 E(ANGL)=24.246 | | E(DIHE)=5.009 E(IMPR)=5.748 E(VDW )=39.593 E(ELEC)=96.199 | | E(HARM)=0.000 E(CDIH)=1.386 E(NCS )=0.000 E(NOE )=3.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619408 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619887 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13074.878 E(kin)=1764.848 temperature=124.910 | | Etotal =-14839.726 grad(E)=17.696 E(BOND)=966.825 E(ANGL)=640.445 | | E(DIHE)=2332.992 E(IMPR)=179.615 E(VDW )=1208.636 E(ELEC)=-20201.096 | | E(HARM)=0.000 E(CDIH)=10.571 E(NCS )=0.000 E(NOE )=22.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13076.981 E(kin)=1765.997 temperature=124.992 | | Etotal =-14842.978 grad(E)=17.794 E(BOND)=953.869 E(ANGL)=636.370 | | E(DIHE)=2334.284 E(IMPR)=172.388 E(VDW )=1244.312 E(ELEC)=-20213.686 | | E(HARM)=0.000 E(CDIH)=7.594 E(NCS )=0.000 E(NOE )=21.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.337 E(kin)=10.934 temperature=0.774 | | Etotal =10.728 grad(E)=0.118 E(BOND)=13.584 E(ANGL)=9.661 | | E(DIHE)=3.888 E(IMPR)=9.646 E(VDW )=15.396 E(ELEC)=16.189 | | E(HARM)=0.000 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=1.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12999.589 E(kin)=1781.735 temperature=126.105 | | Etotal =-14781.324 grad(E)=18.002 E(BOND)=962.504 E(ANGL)=637.048 | | E(DIHE)=2337.420 E(IMPR)=175.460 E(VDW )=1184.063 E(ELEC)=-20110.939 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=25.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.284 E(kin)=29.958 temperature=2.120 | | Etotal =95.981 grad(E)=0.363 E(BOND)=19.253 E(ANGL)=21.550 | | E(DIHE)=5.087 E(IMPR)=7.154 E(VDW )=49.446 E(ELEC)=102.593 | | E(HARM)=0.000 E(CDIH)=1.352 E(NCS )=0.000 E(NOE )=3.361 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.01121 -0.00358 -0.00700 ang. mom. [amu A/ps] : -62171.57270 4751.94908 -57654.36292 kin. ener. [Kcal/mol] : 0.05306 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-13397.320 E(kin)=1418.231 temperature=100.378 | | Etotal =-14815.552 grad(E)=17.817 E(BOND)=966.825 E(ANGL)=664.619 | | E(DIHE)=2332.992 E(IMPR)=179.615 E(VDW )=1208.636 E(ELEC)=-20201.096 | | E(HARM)=0.000 E(CDIH)=10.571 E(NCS )=0.000 E(NOE )=22.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13754.049 E(kin)=1432.971 temperature=101.421 | | Etotal =-15187.020 grad(E)=16.075 E(BOND)=892.716 E(ANGL)=547.241 | | E(DIHE)=2336.303 E(IMPR)=157.318 E(VDW )=1183.552 E(ELEC)=-20339.218 | | E(HARM)=0.000 E(CDIH)=9.976 E(NCS )=0.000 E(NOE )=25.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13621.003 E(kin)=1456.287 temperature=103.071 | | Etotal =-15077.289 grad(E)=16.668 E(BOND)=889.502 E(ANGL)=587.879 | | E(DIHE)=2336.018 E(IMPR)=161.618 E(VDW )=1209.719 E(ELEC)=-20291.076 | | E(HARM)=0.000 E(CDIH)=6.990 E(NCS )=0.000 E(NOE )=22.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.379 E(kin)=25.276 temperature=1.789 | | Etotal =92.123 grad(E)=0.356 E(BOND)=22.307 E(ANGL)=25.813 | | E(DIHE)=3.088 E(IMPR)=9.294 E(VDW )=14.831 E(ELEC)=44.277 | | E(HARM)=0.000 E(CDIH)=1.485 E(NCS )=0.000 E(NOE )=1.620 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 620124 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620781 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13806.645 E(kin)=1429.932 temperature=101.206 | | Etotal =-15236.577 grad(E)=16.030 E(BOND)=892.332 E(ANGL)=544.933 | | E(DIHE)=2336.067 E(IMPR)=154.489 E(VDW )=1223.547 E(ELEC)=-20421.259 | | E(HARM)=0.000 E(CDIH)=6.456 E(NCS )=0.000 E(NOE )=26.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13785.757 E(kin)=1419.242 temperature=100.449 | | Etotal =-15204.999 grad(E)=16.200 E(BOND)=874.266 E(ANGL)=555.798 | | E(DIHE)=2338.185 E(IMPR)=153.850 E(VDW )=1216.173 E(ELEC)=-20375.161 | | E(HARM)=0.000 E(CDIH)=7.205 E(NCS )=0.000 E(NOE )=24.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.266 E(kin)=10.453 temperature=0.740 | | Etotal =15.664 grad(E)=0.128 E(BOND)=16.367 E(ANGL)=11.272 | | E(DIHE)=3.939 E(IMPR)=2.921 E(VDW )=15.983 E(ELEC)=25.488 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=1.735 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-13703.380 E(kin)=1437.765 temperature=101.760 | | Etotal =-15141.144 grad(E)=16.434 E(BOND)=881.884 E(ANGL)=571.839 | | E(DIHE)=2337.101 E(IMPR)=157.734 E(VDW )=1212.946 E(ELEC)=-20333.119 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=23.373 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.928 E(kin)=26.780 temperature=1.895 | | Etotal =91.888 grad(E)=0.355 E(BOND)=20.995 E(ANGL)=25.573 | | E(DIHE)=3.701 E(IMPR)=7.908 E(VDW )=15.752 E(ELEC)=55.431 | | E(HARM)=0.000 E(CDIH)=1.245 E(NCS )=0.000 E(NOE )=2.131 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621839 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13827.885 E(kin)=1417.417 temperature=100.320 | | Etotal =-15245.303 grad(E)=16.145 E(BOND)=886.950 E(ANGL)=552.686 | | E(DIHE)=2326.576 E(IMPR)=137.106 E(VDW )=1282.472 E(ELEC)=-20459.681 | | E(HARM)=0.000 E(CDIH)=5.447 E(NCS )=0.000 E(NOE )=23.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13832.487 E(kin)=1415.445 temperature=100.181 | | Etotal =-15247.933 grad(E)=16.064 E(BOND)=868.893 E(ANGL)=553.742 | | E(DIHE)=2333.202 E(IMPR)=150.428 E(VDW )=1256.744 E(ELEC)=-20442.212 | | E(HARM)=0.000 E(CDIH)=6.580 E(NCS )=0.000 E(NOE )=24.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.640 E(kin)=9.745 temperature=0.690 | | Etotal =9.265 grad(E)=0.144 E(BOND)=16.229 E(ANGL)=10.957 | | E(DIHE)=4.269 E(IMPR)=5.662 E(VDW )=18.576 E(ELEC)=21.397 | | E(HARM)=0.000 E(CDIH)=1.109 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13746.416 E(kin)=1430.325 temperature=101.234 | | Etotal =-15176.740 grad(E)=16.311 E(BOND)=877.554 E(ANGL)=565.806 | | E(DIHE)=2335.802 E(IMPR)=155.299 E(VDW )=1227.546 E(ELEC)=-20369.483 | | E(HARM)=0.000 E(CDIH)=6.925 E(NCS )=0.000 E(NOE )=23.812 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.275 E(kin)=24.909 temperature=1.763 | | Etotal =90.508 grad(E)=0.349 E(BOND)=20.473 E(ANGL)=23.426 | | E(DIHE)=4.311 E(IMPR)=8.015 E(VDW )=26.584 E(ELEC)=69.611 | | E(HARM)=0.000 E(CDIH)=1.226 E(NCS )=0.000 E(NOE )=2.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13821.328 E(kin)=1416.025 temperature=100.222 | | Etotal =-15237.353 grad(E)=16.270 E(BOND)=878.670 E(ANGL)=554.835 | | E(DIHE)=2329.981 E(IMPR)=143.485 E(VDW )=1241.379 E(ELEC)=-20420.284 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=27.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13830.015 E(kin)=1412.317 temperature=99.959 | | Etotal =-15242.332 grad(E)=16.065 E(BOND)=872.339 E(ANGL)=555.479 | | E(DIHE)=2328.009 E(IMPR)=146.777 E(VDW )=1268.138 E(ELEC)=-20444.558 | | E(HARM)=0.000 E(CDIH)=6.741 E(NCS )=0.000 E(NOE )=24.744 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.203 E(kin)=9.244 temperature=0.654 | | Etotal =10.197 grad(E)=0.140 E(BOND)=13.779 E(ANGL)=10.337 | | E(DIHE)=2.230 E(IMPR)=4.205 E(VDW )=18.722 E(ELEC)=20.029 | | E(HARM)=0.000 E(CDIH)=0.922 E(NCS )=0.000 E(NOE )=1.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13767.315 E(kin)=1425.823 temperature=100.915 | | Etotal =-15193.138 grad(E)=16.249 E(BOND)=876.250 E(ANGL)=563.224 | | E(DIHE)=2333.853 E(IMPR)=153.168 E(VDW )=1237.694 E(ELEC)=-20388.252 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=24.045 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.974 E(kin)=23.399 temperature=1.656 | | Etotal =83.525 grad(E)=0.328 E(BOND)=19.155 E(ANGL)=21.408 | | E(DIHE)=5.154 E(IMPR)=8.137 E(VDW )=30.441 E(ELEC)=69.220 | | E(HARM)=0.000 E(CDIH)=1.160 E(NCS )=0.000 E(NOE )=2.172 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : -0.00103 -0.00716 -0.01657 ang. mom. [amu A/ps] : -25552.77595 135510.70694 -14571.24008 kin. ener. [Kcal/mol] : 0.09259 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-14179.120 E(kin)=1058.233 temperature=74.898 | | Etotal =-15237.353 grad(E)=16.270 E(BOND)=878.670 E(ANGL)=554.835 | | E(DIHE)=2329.981 E(IMPR)=143.485 E(VDW )=1241.379 E(ELEC)=-20420.284 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=27.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14557.033 E(kin)=1067.106 temperature=75.526 | | Etotal =-15624.139 grad(E)=14.308 E(BOND)=820.152 E(ANGL)=467.824 | | E(DIHE)=2319.767 E(IMPR)=127.073 E(VDW )=1283.003 E(ELEC)=-20670.588 | | E(HARM)=0.000 E(CDIH)=5.455 E(NCS )=0.000 E(NOE )=23.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14407.825 E(kin)=1105.627 temperature=78.253 | | Etotal =-15513.452 grad(E)=14.689 E(BOND)=810.725 E(ANGL)=493.951 | | E(DIHE)=2321.694 E(IMPR)=134.976 E(VDW )=1245.002 E(ELEC)=-20549.959 | | E(HARM)=0.000 E(CDIH)=6.643 E(NCS )=0.000 E(NOE )=23.515 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.599 E(kin)=23.073 temperature=1.633 | | Etotal =104.199 grad(E)=0.464 E(BOND)=21.393 E(ANGL)=22.977 | | E(DIHE)=3.722 E(IMPR)=3.952 E(VDW )=15.586 E(ELEC)=76.193 | | E(HARM)=0.000 E(CDIH)=0.808 E(NCS )=0.000 E(NOE )=1.300 | | 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 624149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14605.620 E(kin)=1069.494 temperature=75.695 | | Etotal =-15675.115 grad(E)=14.066 E(BOND)=830.334 E(ANGL)=451.731 | | E(DIHE)=2329.992 E(IMPR)=131.723 E(VDW )=1305.028 E(ELEC)=-20753.395 | | E(HARM)=0.000 E(CDIH)=6.246 E(NCS )=0.000 E(NOE )=23.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14582.354 E(kin)=1065.493 temperature=75.412 | | Etotal =-15647.846 grad(E)=14.158 E(BOND)=794.793 E(ANGL)=473.267 | | E(DIHE)=2324.937 E(IMPR)=135.189 E(VDW )=1288.793 E(ELEC)=-20695.400 | | E(HARM)=0.000 E(CDIH)=7.122 E(NCS )=0.000 E(NOE )=23.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.948 E(kin)=8.958 temperature=0.634 | | Etotal =16.182 grad(E)=0.209 E(BOND)=18.385 E(ANGL)=9.427 | | E(DIHE)=3.160 E(IMPR)=3.448 E(VDW )=6.401 E(ELEC)=25.117 | | E(HARM)=0.000 E(CDIH)=0.785 E(NCS )=0.000 E(NOE )=1.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14495.089 E(kin)=1085.560 temperature=76.832 | | Etotal =-15580.649 grad(E)=14.424 E(BOND)=802.759 E(ANGL)=483.609 | | E(DIHE)=2323.316 E(IMPR)=135.083 E(VDW )=1266.898 E(ELEC)=-20622.679 | | E(HARM)=0.000 E(CDIH)=6.882 E(NCS )=0.000 E(NOE )=23.483 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.864 E(kin)=26.627 temperature=1.885 | | Etotal =100.375 grad(E)=0.447 E(BOND)=21.477 E(ANGL)=20.380 | | E(DIHE)=3.814 E(IMPR)=3.710 E(VDW )=24.927 E(ELEC)=92.230 | | E(HARM)=0.000 E(CDIH)=0.832 E(NCS )=0.000 E(NOE )=1.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14609.388 E(kin)=1077.732 temperature=76.278 | | Etotal =-15687.120 grad(E)=13.914 E(BOND)=793.857 E(ANGL)=458.007 | | E(DIHE)=2328.685 E(IMPR)=142.407 E(VDW )=1307.054 E(ELEC)=-20746.183 | | E(HARM)=0.000 E(CDIH)=5.262 E(NCS )=0.000 E(NOE )=23.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14609.352 E(kin)=1060.219 temperature=75.039 | | Etotal =-15669.571 grad(E)=14.083 E(BOND)=793.471 E(ANGL)=472.688 | | E(DIHE)=2325.122 E(IMPR)=136.722 E(VDW )=1315.319 E(ELEC)=-20742.682 | | E(HARM)=0.000 E(CDIH)=6.403 E(NCS )=0.000 E(NOE )=23.385 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.315 E(kin)=9.292 temperature=0.658 | | Etotal =9.331 grad(E)=0.134 E(BOND)=15.793 E(ANGL)=8.130 | | E(DIHE)=3.778 E(IMPR)=3.860 E(VDW )=8.075 E(ELEC)=15.774 | | E(HARM)=0.000 E(CDIH)=0.859 E(NCS )=0.000 E(NOE )=1.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14533.177 E(kin)=1077.113 temperature=76.235 | | Etotal =-15610.290 grad(E)=14.310 E(BOND)=799.663 E(ANGL)=479.969 | | E(DIHE)=2323.918 E(IMPR)=135.629 E(VDW )=1283.038 E(ELEC)=-20662.680 | | E(HARM)=0.000 E(CDIH)=6.723 E(NCS )=0.000 E(NOE )=23.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.162 E(kin)=25.380 temperature=1.796 | | Etotal =92.211 grad(E)=0.406 E(BOND)=20.244 E(ANGL)=18.040 | | E(DIHE)=3.896 E(IMPR)=3.839 E(VDW )=30.935 E(ELEC)=94.625 | | E(HARM)=0.000 E(CDIH)=0.871 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14602.803 E(kin)=1055.971 temperature=74.738 | | Etotal =-15658.774 grad(E)=14.251 E(BOND)=802.426 E(ANGL)=486.436 | | E(DIHE)=2330.390 E(IMPR)=139.736 E(VDW )=1270.706 E(ELEC)=-20719.184 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=23.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14603.593 E(kin)=1058.687 temperature=74.930 | | Etotal =-15662.280 grad(E)=14.082 E(BOND)=793.208 E(ANGL)=478.246 | | E(DIHE)=2326.464 E(IMPR)=136.841 E(VDW )=1312.960 E(ELEC)=-20737.578 | | E(HARM)=0.000 E(CDIH)=6.150 E(NCS )=0.000 E(NOE )=21.428 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.875 E(kin)=7.888 temperature=0.558 | | Etotal =9.702 grad(E)=0.145 E(BOND)=13.392 E(ANGL)=8.813 | | E(DIHE)=2.622 E(IMPR)=3.821 E(VDW )=23.686 E(ELEC)=19.983 | | E(HARM)=0.000 E(CDIH)=1.387 E(NCS )=0.000 E(NOE )=0.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14550.781 E(kin)=1072.506 temperature=75.909 | | Etotal =-15623.287 grad(E)=14.253 E(BOND)=798.049 E(ANGL)=479.538 | | E(DIHE)=2324.554 E(IMPR)=135.932 E(VDW )=1290.519 E(ELEC)=-20681.404 | | E(HARM)=0.000 E(CDIH)=6.579 E(NCS )=0.000 E(NOE )=22.945 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.692 E(kin)=23.714 temperature=1.678 | | Etotal =83.111 grad(E)=0.373 E(BOND)=18.974 E(ANGL)=16.250 | | E(DIHE)=3.784 E(IMPR)=3.870 E(VDW )=32.029 E(ELEC)=88.697 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=1.640 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.00629 -0.01274 0.00281 ang. mom. [amu A/ps] : 16803.68584 -59925.71406 8205.04667 kin. ener. [Kcal/mol] : 0.05936 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-14948.524 E(kin)=710.250 temperature=50.269 | | Etotal =-15658.774 grad(E)=14.251 E(BOND)=802.426 E(ANGL)=486.436 | | E(DIHE)=2330.390 E(IMPR)=139.736 E(VDW )=1270.706 E(ELEC)=-20719.184 | | E(HARM)=0.000 E(CDIH)=7.420 E(NCS )=0.000 E(NOE )=23.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 626696 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15331.843 E(kin)=719.722 temperature=50.940 | | Etotal =-16051.566 grad(E)=11.586 E(BOND)=726.246 E(ANGL)=403.122 | | E(DIHE)=2328.905 E(IMPR)=118.072 E(VDW )=1313.959 E(ELEC)=-20966.328 | | E(HARM)=0.000 E(CDIH)=5.113 E(NCS )=0.000 E(NOE )=19.346 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15187.432 E(kin)=752.904 temperature=53.288 | | Etotal =-15940.337 grad(E)=12.167 E(BOND)=726.549 E(ANGL)=417.420 | | E(DIHE)=2325.819 E(IMPR)=122.836 E(VDW )=1276.561 E(ELEC)=-20837.246 | | E(HARM)=0.000 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=21.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=116.458 E(kin)=24.647 temperature=1.744 | | Etotal =97.701 grad(E)=0.562 E(BOND)=15.165 E(ANGL)=18.671 | | E(DIHE)=2.238 E(IMPR)=6.638 E(VDW )=14.717 E(ELEC)=76.063 | | E(HARM)=0.000 E(CDIH)=1.008 E(NCS )=0.000 E(NOE )=1.334 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 627047 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15381.018 E(kin)=711.723 temperature=50.373 | | Etotal =-16092.742 grad(E)=11.290 E(BOND)=733.395 E(ANGL)=384.404 | | E(DIHE)=2328.133 E(IMPR)=111.095 E(VDW )=1373.853 E(ELEC)=-21051.644 | | E(HARM)=0.000 E(CDIH)=5.034 E(NCS )=0.000 E(NOE )=22.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15358.400 E(kin)=712.122 temperature=50.402 | | Etotal =-16070.522 grad(E)=11.516 E(BOND)=712.135 E(ANGL)=392.699 | | E(DIHE)=2329.511 E(IMPR)=114.402 E(VDW )=1341.958 E(ELEC)=-20987.973 | | E(HARM)=0.000 E(CDIH)=5.210 E(NCS )=0.000 E(NOE )=21.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.498 E(kin)=7.646 temperature=0.541 | | Etotal =16.025 grad(E)=0.193 E(BOND)=10.894 E(ANGL)=8.938 | | E(DIHE)=2.405 E(IMPR)=3.715 E(VDW )=16.749 E(ELEC)=31.303 | | E(HARM)=0.000 E(CDIH)=0.522 E(NCS )=0.000 E(NOE )=1.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15272.916 E(kin)=732.513 temperature=51.845 | | Etotal =-16005.429 grad(E)=11.842 E(BOND)=719.342 E(ANGL)=405.059 | | E(DIHE)=2327.665 E(IMPR)=118.619 E(VDW )=1309.260 E(ELEC)=-20912.610 | | E(HARM)=0.000 E(CDIH)=5.727 E(NCS )=0.000 E(NOE )=21.508 | | E(COUP)=0.000 E(CARB)=0.000 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)=119.138 E(kin)=27.363 temperature=1.937 | | Etotal =95.594 grad(E)=0.532 E(BOND)=15.042 E(ANGL)=19.158 | | E(DIHE)=2.967 E(IMPR)=6.835 E(VDW )=36.301 E(ELEC)=95.196 | | E(HARM)=0.000 E(CDIH)=0.954 E(NCS )=0.000 E(NOE )=1.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15388.689 E(kin)=709.871 temperature=50.242 | | Etotal =-16098.560 grad(E)=11.217 E(BOND)=711.366 E(ANGL)=377.701 | | E(DIHE)=2315.301 E(IMPR)=115.997 E(VDW )=1405.422 E(ELEC)=-21049.645 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=20.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15381.936 E(kin)=707.247 temperature=50.057 | | Etotal =-16089.183 grad(E)=11.428 E(BOND)=711.731 E(ANGL)=388.805 | | E(DIHE)=2321.133 E(IMPR)=112.752 E(VDW )=1399.685 E(ELEC)=-21051.290 | | E(HARM)=0.000 E(CDIH)=5.542 E(NCS )=0.000 E(NOE )=22.460 | | 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)=2.938 E(kin)=6.436 temperature=0.456 | | Etotal =7.367 grad(E)=0.168 E(BOND)=10.753 E(ANGL)=7.123 | | E(DIHE)=4.651 E(IMPR)=2.940 E(VDW )=12.758 E(ELEC)=15.029 | | E(HARM)=0.000 E(CDIH)=0.666 E(NCS )=0.000 E(NOE )=1.536 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15309.256 E(kin)=724.091 temperature=51.249 | | Etotal =-16033.347 grad(E)=11.704 E(BOND)=716.805 E(ANGL)=399.641 | | E(DIHE)=2325.488 E(IMPR)=116.664 E(VDW )=1339.401 E(ELEC)=-20958.836 | | E(HARM)=0.000 E(CDIH)=5.665 E(NCS )=0.000 E(NOE )=21.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.030 E(kin)=25.590 temperature=1.811 | | Etotal =87.573 grad(E)=0.486 E(BOND)=14.222 E(ANGL)=17.897 | | E(DIHE)=4.750 E(IMPR)=6.456 E(VDW )=52.438 E(ELEC)=101.935 | | E(HARM)=0.000 E(CDIH)=0.873 E(NCS )=0.000 E(NOE )=1.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15352.040 E(kin)=690.560 temperature=48.876 | | Etotal =-16042.600 grad(E)=11.755 E(BOND)=716.443 E(ANGL)=401.571 | | E(DIHE)=2322.646 E(IMPR)=114.599 E(VDW )=1356.439 E(ELEC)=-20981.439 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=20.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15375.057 E(kin)=701.889 temperature=49.677 | | Etotal =-16076.946 grad(E)=11.445 E(BOND)=713.685 E(ANGL)=391.976 | | E(DIHE)=2316.191 E(IMPR)=114.991 E(VDW )=1381.638 E(ELEC)=-21023.747 | | E(HARM)=0.000 E(CDIH)=6.653 E(NCS )=0.000 E(NOE )=21.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.404 E(kin)=6.752 temperature=0.478 | | Etotal =14.840 grad(E)=0.125 E(BOND)=10.658 E(ANGL)=7.783 | | E(DIHE)=3.052 E(IMPR)=3.063 E(VDW )=13.897 E(ELEC)=23.194 | | E(HARM)=0.000 E(CDIH)=0.906 E(NCS )=0.000 E(NOE )=1.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15325.706 E(kin)=718.541 temperature=50.856 | | Etotal =-16044.247 grad(E)=11.639 E(BOND)=716.025 E(ANGL)=397.725 | | E(DIHE)=2323.164 E(IMPR)=116.245 E(VDW )=1349.961 E(ELEC)=-20975.064 | | E(HARM)=0.000 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=21.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.621 E(kin)=24.392 temperature=1.726 | | Etotal =78.506 grad(E)=0.440 E(BOND)=13.488 E(ANGL)=16.322 | | E(DIHE)=5.954 E(IMPR)=5.842 E(VDW )=49.448 E(ELEC)=93.368 | | E(HARM)=0.000 E(CDIH)=0.980 E(NCS )=0.000 E(NOE )=1.521 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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 4740 SELRPN: 849 atoms have been selected out of 4740 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 4740 SELRPN: 849 atoms have been selected out of 4740 SELRPN: 849 atoms have been selected out of 4740 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 SELRPN: 4740 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 SELRPN: 5 atoms have been selected out of 4740 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 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 SELRPN: 7 atoms have been selected out of 4740 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 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 SELRPN: 6 atoms have been selected out of 4740 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 95 atoms have been selected out of 4740 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 SELRPN: 102 atoms have been selected out of 4740 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4740 atoms have been selected out of 4740 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= 14220 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 velocity [A/ps] : 0.00436 -0.00315 0.00125 ang. mom. [amu A/ps] : -50848.31795 -513.23755 -15797.44240 kin. ener. [Kcal/mol] : 0.00863 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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)=-15687.844 E(kin)=354.756 temperature=25.108 | | Etotal =-16042.600 grad(E)=11.755 E(BOND)=716.443 E(ANGL)=401.571 | | E(DIHE)=2322.646 E(IMPR)=114.599 E(VDW )=1356.439 E(ELEC)=-20981.439 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=20.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16093.780 E(kin)=365.407 temperature=25.862 | | Etotal =-16459.187 grad(E)=8.043 E(BOND)=637.664 E(ANGL)=318.675 | | E(DIHE)=2313.457 E(IMPR)=99.653 E(VDW )=1419.840 E(ELEC)=-21274.111 | | E(HARM)=0.000 E(CDIH)=5.923 E(NCS )=0.000 E(NOE )=19.711 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15949.402 E(kin)=402.496 temperature=28.487 | | Etotal =-16351.898 grad(E)=8.802 E(BOND)=645.501 E(ANGL)=332.921 | | E(DIHE)=2316.514 E(IMPR)=100.439 E(VDW )=1363.083 E(ELEC)=-21137.830 | | E(HARM)=0.000 E(CDIH)=5.993 E(NCS )=0.000 E(NOE )=21.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.144 E(kin)=29.104 temperature=2.060 | | Etotal =100.805 grad(E)=0.773 E(BOND)=18.374 E(ANGL)=17.529 | | E(DIHE)=2.156 E(IMPR)=3.406 E(VDW )=26.432 E(ELEC)=86.286 | | E(HARM)=0.000 E(CDIH)=0.482 E(NCS )=0.000 E(NOE )=1.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 629744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16137.886 E(kin)=354.772 temperature=25.110 | | Etotal =-16492.657 grad(E)=7.683 E(BOND)=641.959 E(ANGL)=313.278 | | E(DIHE)=2319.917 E(IMPR)=92.256 E(VDW )=1412.017 E(ELEC)=-21300.053 | | E(HARM)=0.000 E(CDIH)=4.650 E(NCS )=0.000 E(NOE )=23.320 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16119.150 E(kin)=358.314 temperature=25.360 | | Etotal =-16477.463 grad(E)=7.935 E(BOND)=627.383 E(ANGL)=314.286 | | E(DIHE)=2315.697 E(IMPR)=95.579 E(VDW )=1428.821 E(ELEC)=-21286.349 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=21.466 | | 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)=11.804 E(kin)=7.823 temperature=0.554 | | Etotal =13.099 grad(E)=0.278 E(BOND)=8.546 E(ANGL)=6.201 | | E(DIHE)=3.160 E(IMPR)=2.737 E(VDW )=8.478 E(ELEC)=9.994 | | E(HARM)=0.000 E(CDIH)=0.566 E(NCS )=0.000 E(NOE )=1.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16034.276 E(kin)=380.405 temperature=26.924 | | Etotal =-16414.681 grad(E)=8.369 E(BOND)=636.442 E(ANGL)=323.603 | | E(DIHE)=2316.106 E(IMPR)=98.009 E(VDW )=1395.952 E(ELEC)=-21212.089 | | E(HARM)=0.000 E(CDIH)=5.824 E(NCS )=0.000 E(NOE )=21.472 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.389 E(kin)=30.694 temperature=2.172 | | Etotal =95.437 grad(E)=0.725 E(BOND)=16.953 E(ANGL)=16.114 | | E(DIHE)=2.736 E(IMPR)=3.931 E(VDW )=38.283 E(ELEC)=96.370 | | E(HARM)=0.000 E(CDIH)=0.552 E(NCS )=0.000 E(NOE )=1.476 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 630207 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16134.896 E(kin)=361.655 temperature=25.597 | | Etotal =-16496.552 grad(E)=7.654 E(BOND)=623.895 E(ANGL)=308.975 | | E(DIHE)=2324.888 E(IMPR)=96.147 E(VDW )=1387.305 E(ELEC)=-21261.434 | | E(HARM)=0.000 E(CDIH)=4.756 E(NCS )=0.000 E(NOE )=18.916 | | 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)=-16136.562 E(kin)=353.021 temperature=24.986 | | Etotal =-16489.584 grad(E)=7.845 E(BOND)=623.872 E(ANGL)=311.422 | | E(DIHE)=2324.473 E(IMPR)=93.323 E(VDW )=1393.349 E(ELEC)=-21261.086 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=20.087 | | 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)=1.366 E(kin)=5.118 temperature=0.362 | | Etotal =5.349 grad(E)=0.186 E(BOND)=7.977 E(ANGL)=5.672 | | E(DIHE)=2.187 E(IMPR)=2.249 E(VDW )=8.025 E(ELEC)=12.147 | | E(HARM)=0.000 E(CDIH)=0.518 E(NCS )=0.000 E(NOE )=1.273 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16068.371 E(kin)=371.277 temperature=26.278 | | Etotal =-16439.648 grad(E)=8.194 E(BOND)=632.252 E(ANGL)=319.543 | | E(DIHE)=2318.895 E(IMPR)=96.447 E(VDW )=1395.084 E(ELEC)=-21228.422 | | E(HARM)=0.000 E(CDIH)=5.541 E(NCS )=0.000 E(NOE )=21.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.958 E(kin)=28.345 temperature=2.006 | | Etotal =85.607 grad(E)=0.650 E(BOND)=15.745 E(ANGL)=14.724 | | E(DIHE)=4.705 E(IMPR)=4.107 E(VDW )=31.623 E(ELEC)=82.305 | | E(HARM)=0.000 E(CDIH)=0.673 E(NCS )=0.000 E(NOE )=1.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 631277 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16121.753 E(kin)=349.550 temperature=24.740 | | Etotal =-16471.303 grad(E)=8.109 E(BOND)=631.284 E(ANGL)=318.820 | | E(DIHE)=2320.360 E(IMPR)=99.068 E(VDW )=1381.786 E(ELEC)=-21249.367 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=21.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16132.460 E(kin)=351.563 temperature=24.882 | | Etotal =-16484.023 grad(E)=7.867 E(BOND)=623.954 E(ANGL)=316.573 | | E(DIHE)=2318.961 E(IMPR)=95.496 E(VDW )=1381.634 E(ELEC)=-21246.062 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=20.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.530 E(kin)=4.248 temperature=0.301 | | Etotal =7.655 grad(E)=0.115 E(BOND)=6.383 E(ANGL)=5.691 | | E(DIHE)=2.875 E(IMPR)=3.402 E(VDW )=5.079 E(ELEC)=11.371 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=1.272 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-16084.394 E(kin)=366.348 temperature=25.929 | | Etotal =-16450.742 grad(E)=8.112 E(BOND)=630.177 E(ANGL)=318.801 | | E(DIHE)=2318.911 E(IMPR)=96.209 E(VDW )=1391.722 E(ELEC)=-21232.832 | | E(HARM)=0.000 E(CDIH)=5.439 E(NCS )=0.000 E(NOE )=20.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.058 E(kin)=26.076 temperature=1.846 | | Etotal =76.683 grad(E)=0.583 E(BOND)=14.458 E(ANGL)=13.129 | | E(DIHE)=4.321 E(IMPR)=3.964 E(VDW )=28.114 E(ELEC)=71.911 | | E(HARM)=0.000 E(CDIH)=0.663 E(NCS )=0.000 E(NOE )=1.522 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 23.03075 -9.74454 -13.45692 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= 14220 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16471.303 grad(E)=8.109 E(BOND)=631.284 E(ANGL)=318.820 | | E(DIHE)=2320.360 E(IMPR)=99.068 E(VDW )=1381.786 E(ELEC)=-21249.367 | | E(HARM)=0.000 E(CDIH)=5.509 E(NCS )=0.000 E(NOE )=21.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16479.256 grad(E)=7.799 E(BOND)=627.795 E(ANGL)=315.714 | | E(DIHE)=2320.306 E(IMPR)=98.261 E(VDW )=1381.698 E(ELEC)=-21249.721 | | E(HARM)=0.000 E(CDIH)=5.466 E(NCS )=0.000 E(NOE )=21.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16536.782 grad(E)=5.338 E(BOND)=601.418 E(ANGL)=293.918 | | E(DIHE)=2319.878 E(IMPR)=93.655 E(VDW )=1381.001 E(ELEC)=-21252.902 | | E(HARM)=0.000 E(CDIH)=5.136 E(NCS )=0.000 E(NOE )=21.115 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16576.619 grad(E)=4.940 E(BOND)=576.901 E(ANGL)=282.507 | | E(DIHE)=2319.345 E(IMPR)=97.254 E(VDW )=1380.183 E(ELEC)=-21258.564 | | E(HARM)=0.000 E(CDIH)=4.823 E(NCS )=0.000 E(NOE )=20.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16586.011 grad(E)=7.970 E(BOND)=559.141 E(ANGL)=281.310 | | E(DIHE)=2319.381 E(IMPR)=111.143 E(VDW )=1378.688 E(ELEC)=-21260.984 | | E(HARM)=0.000 E(CDIH)=4.696 E(NCS )=0.000 E(NOE )=20.613 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16598.825 grad(E)=4.000 E(BOND)=564.417 E(ANGL)=280.896 | | E(DIHE)=2319.339 E(IMPR)=91.698 E(VDW )=1379.279 E(ELEC)=-21259.939 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=20.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16621.012 grad(E)=2.521 E(BOND)=553.289 E(ANGL)=275.460 | | E(DIHE)=2319.166 E(IMPR)=87.516 E(VDW )=1378.221 E(ELEC)=-21259.929 | | E(HARM)=0.000 E(CDIH)=4.707 E(NCS )=0.000 E(NOE )=20.557 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16629.395 grad(E)=2.949 E(BOND)=548.502 E(ANGL)=272.534 | | E(DIHE)=2319.049 E(IMPR)=88.106 E(VDW )=1377.221 E(ELEC)=-21259.917 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=20.356 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-16633.904 grad(E)=5.019 E(BOND)=544.572 E(ANGL)=268.805 | | E(DIHE)=2318.603 E(IMPR)=94.576 E(VDW )=1375.599 E(ELEC)=-21260.877 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=20.201 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16639.004 grad(E)=2.625 E(BOND)=545.296 E(ANGL)=269.749 | | E(DIHE)=2318.767 E(IMPR)=86.490 E(VDW )=1376.245 E(ELEC)=-21260.470 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=20.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16649.477 grad(E)=1.966 E(BOND)=541.926 E(ANGL)=267.186 | | E(DIHE)=2318.644 E(IMPR)=85.026 E(VDW )=1375.042 E(ELEC)=-21262.135 | | E(HARM)=0.000 E(CDIH)=4.617 E(NCS )=0.000 E(NOE )=20.217 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16651.196 grad(E)=2.726 E(BOND)=541.000 E(ANGL)=266.341 | | E(DIHE)=2318.595 E(IMPR)=86.804 E(VDW )=1374.367 E(ELEC)=-21263.136 | | E(HARM)=0.000 E(CDIH)=4.639 E(NCS )=0.000 E(NOE )=20.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16664.446 grad(E)=2.492 E(BOND)=539.122 E(ANGL)=264.236 | | E(DIHE)=2318.369 E(IMPR)=85.392 E(VDW )=1372.169 E(ELEC)=-21268.486 | | E(HARM)=0.000 E(CDIH)=4.655 E(NCS )=0.000 E(NOE )=20.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16664.546 grad(E)=2.715 E(BOND)=539.224 E(ANGL)=264.214 | | E(DIHE)=2318.355 E(IMPR)=85.922 E(VDW )=1371.982 E(ELEC)=-21268.988 | | E(HARM)=0.000 E(CDIH)=4.657 E(NCS )=0.000 E(NOE )=20.089 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16674.597 grad(E)=2.777 E(BOND)=540.633 E(ANGL)=263.019 | | E(DIHE)=2318.001 E(IMPR)=86.490 E(VDW )=1370.091 E(ELEC)=-21277.359 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=19.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16675.219 grad(E)=2.173 E(BOND)=539.806 E(ANGL)=262.893 | | E(DIHE)=2318.057 E(IMPR)=84.800 E(VDW )=1370.409 E(ELEC)=-21275.736 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=19.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16685.470 grad(E)=1.625 E(BOND)=539.714 E(ANGL)=260.216 | | E(DIHE)=2317.856 E(IMPR)=83.633 E(VDW )=1369.726 E(ELEC)=-21280.973 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=19.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16688.875 grad(E)=2.415 E(BOND)=541.817 E(ANGL)=258.833 | | E(DIHE)=2317.728 E(IMPR)=85.461 E(VDW )=1369.257 E(ELEC)=-21286.173 | | E(HARM)=0.000 E(CDIH)=4.468 E(NCS )=0.000 E(NOE )=19.735 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16702.539 grad(E)=2.437 E(BOND)=543.417 E(ANGL)=256.341 | | E(DIHE)=2317.367 E(IMPR)=84.947 E(VDW )=1368.945 E(ELEC)=-21297.735 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16702.539 grad(E)=2.437 E(BOND)=543.419 E(ANGL)=256.341 | | E(DIHE)=2317.366 E(IMPR)=84.949 E(VDW )=1368.945 E(ELEC)=-21297.739 | | E(HARM)=0.000 E(CDIH)=4.495 E(NCS )=0.000 E(NOE )=19.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16707.892 grad(E)=4.253 E(BOND)=546.899 E(ANGL)=255.241 | | E(DIHE)=2317.202 E(IMPR)=90.269 E(VDW )=1369.280 E(ELEC)=-21311.124 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=19.750 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16711.034 grad(E)=2.480 E(BOND)=544.447 E(ANGL)=255.117 | | E(DIHE)=2317.244 E(IMPR)=84.944 E(VDW )=1369.018 E(ELEC)=-21306.072 | | E(HARM)=0.000 E(CDIH)=4.548 E(NCS )=0.000 E(NOE )=19.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16719.682 grad(E)=1.612 E(BOND)=546.987 E(ANGL)=254.590 | | E(DIHE)=2317.399 E(IMPR)=82.293 E(VDW )=1369.321 E(ELEC)=-21314.555 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=19.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16719.685 grad(E)=1.641 E(BOND)=547.080 E(ANGL)=254.603 | | E(DIHE)=2317.403 E(IMPR)=82.326 E(VDW )=1369.331 E(ELEC)=-21314.710 | | E(HARM)=0.000 E(CDIH)=4.523 E(NCS )=0.000 E(NOE )=19.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16724.877 grad(E)=1.324 E(BOND)=546.810 E(ANGL)=253.696 | | E(DIHE)=2317.547 E(IMPR)=81.415 E(VDW )=1369.511 E(ELEC)=-21317.982 | | E(HARM)=0.000 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=19.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-16725.708 grad(E)=1.869 E(BOND)=547.267 E(ANGL)=253.553 | | E(DIHE)=2317.643 E(IMPR)=82.023 E(VDW )=1369.673 E(ELEC)=-21319.913 | | E(HARM)=0.000 E(CDIH)=4.353 E(NCS )=0.000 E(NOE )=19.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16730.944 grad(E)=2.321 E(BOND)=546.618 E(ANGL)=252.546 | | E(DIHE)=2317.332 E(IMPR)=82.754 E(VDW )=1370.350 E(ELEC)=-21324.446 | | E(HARM)=0.000 E(CDIH)=4.277 E(NCS )=0.000 E(NOE )=19.624 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-16731.036 grad(E)=2.041 E(BOND)=546.573 E(ANGL)=252.582 | | E(DIHE)=2317.365 E(IMPR)=82.197 E(VDW )=1370.256 E(ELEC)=-21323.923 | | E(HARM)=0.000 E(CDIH)=4.284 E(NCS )=0.000 E(NOE )=19.631 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-16737.816 grad(E)=1.659 E(BOND)=544.600 E(ANGL)=251.699 | | E(DIHE)=2316.965 E(IMPR)=81.866 E(VDW )=1371.067 E(ELEC)=-21327.907 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=19.603 | | 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= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-16738.360 grad(E)=2.148 E(BOND)=544.309 E(ANGL)=251.691 | | E(DIHE)=2316.827 E(IMPR)=82.870 E(VDW )=1371.442 E(ELEC)=-21329.395 | | E(HARM)=0.000 E(CDIH)=4.302 E(NCS )=0.000 E(NOE )=19.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16744.256 grad(E)=2.096 E(BOND)=542.376 E(ANGL)=251.689 | | E(DIHE)=2316.776 E(IMPR)=82.776 E(VDW )=1372.955 E(ELEC)=-21334.744 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=19.623 | | 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= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-16744.488 grad(E)=1.719 E(BOND)=542.431 E(ANGL)=251.533 | | E(DIHE)=2316.779 E(IMPR)=82.062 E(VDW )=1372.671 E(ELEC)=-21333.874 | | E(HARM)=0.000 E(CDIH)=4.293 E(NCS )=0.000 E(NOE )=19.617 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16749.079 grad(E)=1.141 E(BOND)=541.505 E(ANGL)=251.479 | | E(DIHE)=2316.804 E(IMPR)=81.049 E(VDW )=1373.551 E(ELEC)=-21337.321 | | E(HARM)=0.000 E(CDIH)=4.209 E(NCS )=0.000 E(NOE )=19.645 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-16749.217 grad(E)=1.329 E(BOND)=541.531 E(ANGL)=251.593 | | E(DIHE)=2316.814 E(IMPR)=81.274 E(VDW )=1373.754 E(ELEC)=-21338.030 | | E(HARM)=0.000 E(CDIH)=4.195 E(NCS )=0.000 E(NOE )=19.652 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-16752.983 grad(E)=1.015 E(BOND)=541.228 E(ANGL)=251.304 | | E(DIHE)=2316.578 E(IMPR)=80.249 E(VDW )=1374.398 E(ELEC)=-21340.598 | | E(HARM)=0.000 E(CDIH)=4.196 E(NCS )=0.000 E(NOE )=19.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16753.447 grad(E)=1.368 E(BOND)=541.465 E(ANGL)=251.426 | | E(DIHE)=2316.474 E(IMPR)=80.428 E(VDW )=1374.752 E(ELEC)=-21341.866 | | E(HARM)=0.000 E(CDIH)=4.205 E(NCS )=0.000 E(NOE )=19.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16758.019 grad(E)=1.773 E(BOND)=541.542 E(ANGL)=250.153 | | E(DIHE)=2316.266 E(IMPR)=80.749 E(VDW )=1376.148 E(ELEC)=-21346.911 | | E(HARM)=0.000 E(CDIH)=4.362 E(NCS )=0.000 E(NOE )=19.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16758.049 grad(E)=1.925 E(BOND)=541.636 E(ANGL)=250.100 | | E(DIHE)=2316.250 E(IMPR)=80.986 E(VDW )=1376.282 E(ELEC)=-21347.354 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=19.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.493 grad(E)=1.441 E(BOND)=542.876 E(ANGL)=249.291 | | E(DIHE)=2316.284 E(IMPR)=80.157 E(VDW )=1378.007 E(ELEC)=-21353.324 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=19.702 | | 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= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16762.498 grad(E)=1.392 E(BOND)=542.804 E(ANGL)=249.295 | | E(DIHE)=2316.282 E(IMPR)=80.092 E(VDW )=1377.945 E(ELEC)=-21353.125 | | E(HARM)=0.000 E(CDIH)=4.507 E(NCS )=0.000 E(NOE )=19.701 | | 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= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16766.049 grad(E)=1.091 E(BOND)=542.649 E(ANGL)=248.987 | | E(DIHE)=2316.370 E(IMPR)=79.822 E(VDW )=1378.805 E(ELEC)=-21356.840 | | E(HARM)=0.000 E(CDIH)=4.425 E(NCS )=0.000 E(NOE )=19.735 | | 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= 42 ------ stepsize= 0.0002 ----------------------- | Etotal =-16767.417 grad(E)=1.708 E(BOND)=543.262 E(ANGL)=249.112 | | E(DIHE)=2316.484 E(IMPR)=80.708 E(VDW )=1379.861 E(ELEC)=-21360.984 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=19.779 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16769.713 grad(E)=2.395 E(BOND)=544.644 E(ANGL)=249.483 | | E(DIHE)=2316.255 E(IMPR)=82.664 E(VDW )=1382.073 E(ELEC)=-21368.998 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=19.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= -0.0001 ----------------------- | Etotal =-16770.627 grad(E)=1.446 E(BOND)=543.891 E(ANGL)=249.177 | | E(DIHE)=2316.329 E(IMPR)=80.779 E(VDW )=1381.260 E(ELEC)=-21366.214 | | E(HARM)=0.000 E(CDIH)=4.335 E(NCS )=0.000 E(NOE )=19.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16773.886 grad(E)=1.030 E(BOND)=543.617 E(ANGL)=248.781 | | E(DIHE)=2316.113 E(IMPR)=80.598 E(VDW )=1382.367 E(ELEC)=-21369.573 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=19.801 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16774.562 grad(E)=1.430 E(BOND)=543.883 E(ANGL)=248.790 | | E(DIHE)=2315.976 E(IMPR)=81.255 E(VDW )=1383.204 E(ELEC)=-21371.944 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=19.792 | | 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= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16777.151 grad(E)=1.793 E(BOND)=544.457 E(ANGL)=249.237 | | E(DIHE)=2316.179 E(IMPR)=80.860 E(VDW )=1385.383 E(ELEC)=-21377.562 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=19.658 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16777.461 grad(E)=1.304 E(BOND)=544.133 E(ANGL)=249.015 | | E(DIHE)=2316.126 E(IMPR)=80.338 E(VDW )=1384.822 E(ELEC)=-21376.181 | | E(HARM)=0.000 E(CDIH)=4.597 E(NCS )=0.000 E(NOE )=19.690 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.546 grad(E)=0.941 E(BOND)=544.162 E(ANGL)=249.115 | | E(DIHE)=2316.213 E(IMPR)=79.344 E(VDW )=1386.340 E(ELEC)=-21379.833 | | E(HARM)=0.000 E(CDIH)=4.562 E(NCS )=0.000 E(NOE )=19.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-16780.807 grad(E)=1.203 E(BOND)=544.429 E(ANGL)=249.314 | | E(DIHE)=2316.254 E(IMPR)=79.428 E(VDW )=1386.957 E(ELEC)=-21381.244 | | E(HARM)=0.000 E(CDIH)=4.556 E(NCS )=0.000 E(NOE )=19.499 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-16783.518 grad(E)=1.393 E(BOND)=544.388 E(ANGL)=249.393 | | E(DIHE)=2316.015 E(IMPR)=79.300 E(VDW )=1388.817 E(ELEC)=-21385.328 | | E(HARM)=0.000 E(CDIH)=4.527 E(NCS )=0.000 E(NOE )=19.369 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-16783.524 grad(E)=1.327 E(BOND)=544.362 E(ANGL)=249.368 | | E(DIHE)=2316.025 E(IMPR)=79.229 E(VDW )=1388.728 E(ELEC)=-21385.140 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=19.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16786.221 grad(E)=1.232 E(BOND)=544.237 E(ANGL)=249.318 | | E(DIHE)=2315.964 E(IMPR)=79.018 E(VDW )=1390.585 E(ELEC)=-21389.183 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.304 | | 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= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-16786.221 grad(E)=1.222 E(BOND)=544.234 E(ANGL)=249.315 | | E(DIHE)=2315.965 E(IMPR)=79.008 E(VDW )=1390.570 E(ELEC)=-21389.152 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.304 | | 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= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16789.046 grad(E)=0.828 E(BOND)=543.515 E(ANGL)=248.609 | | E(DIHE)=2316.082 E(IMPR)=78.348 E(VDW )=1392.250 E(ELEC)=-21391.739 | | E(HARM)=0.000 E(CDIH)=4.593 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-16789.206 grad(E)=1.013 E(BOND)=543.493 E(ANGL)=248.515 | | E(DIHE)=2316.125 E(IMPR)=78.491 E(VDW )=1392.777 E(ELEC)=-21392.516 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=19.296 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-16791.633 grad(E)=0.828 E(BOND)=542.706 E(ANGL)=247.773 | | E(DIHE)=2316.286 E(IMPR)=78.280 E(VDW )=1394.492 E(ELEC)=-21394.988 | | E(HARM)=0.000 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=19.271 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0001 ----------------------- | Etotal =-16791.720 grad(E)=0.990 E(BOND)=542.680 E(ANGL)=247.702 | | E(DIHE)=2316.326 E(IMPR)=78.425 E(VDW )=1394.898 E(ELEC)=-21395.554 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=19.266 | | 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= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16792.571 grad(E)=1.974 E(BOND)=542.926 E(ANGL)=247.201 | | E(DIHE)=2316.760 E(IMPR)=79.568 E(VDW )=1396.951 E(ELEC)=-21399.611 | | E(HARM)=0.000 E(CDIH)=4.462 E(NCS )=0.000 E(NOE )=19.173 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-16793.180 grad(E)=1.135 E(BOND)=542.668 E(ANGL)=247.304 | | E(DIHE)=2316.584 E(IMPR)=78.458 E(VDW )=1396.130 E(ELEC)=-21398.020 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=19.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16795.035 grad(E)=0.796 E(BOND)=542.861 E(ANGL)=247.006 | | E(DIHE)=2316.844 E(IMPR)=78.035 E(VDW )=1397.344 E(ELEC)=-21400.745 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=19.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16795.182 grad(E)=1.007 E(BOND)=543.066 E(ANGL)=246.991 | | E(DIHE)=2316.943 E(IMPR)=78.170 E(VDW )=1397.809 E(ELEC)=-21401.756 | | E(HARM)=0.000 E(CDIH)=4.488 E(NCS )=0.000 E(NOE )=19.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-16797.013 grad(E)=0.952 E(BOND)=543.372 E(ANGL)=246.825 | | E(DIHE)=2317.001 E(IMPR)=78.061 E(VDW )=1399.145 E(ELEC)=-21404.981 | | E(HARM)=0.000 E(CDIH)=4.535 E(NCS )=0.000 E(NOE )=19.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16797.066 grad(E)=1.124 E(BOND)=543.493 E(ANGL)=246.837 | | E(DIHE)=2317.016 E(IMPR)=78.235 E(VDW )=1399.420 E(ELEC)=-21405.624 | | E(HARM)=0.000 E(CDIH)=4.546 E(NCS )=0.000 E(NOE )=19.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.976 grad(E)=0.957 E(BOND)=543.807 E(ANGL)=246.611 | | E(DIHE)=2317.109 E(IMPR)=78.062 E(VDW )=1401.002 E(ELEC)=-21409.060 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=18.942 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16798.977 grad(E)=0.971 E(BOND)=543.818 E(ANGL)=246.612 | | E(DIHE)=2317.110 E(IMPR)=78.075 E(VDW )=1401.026 E(ELEC)=-21409.109 | | E(HARM)=0.000 E(CDIH)=4.551 E(NCS )=0.000 E(NOE )=18.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16800.582 grad(E)=0.873 E(BOND)=543.881 E(ANGL)=246.287 | | E(DIHE)=2317.297 E(IMPR)=78.031 E(VDW )=1402.180 E(ELEC)=-21411.626 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=18.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-16800.609 grad(E)=0.991 E(BOND)=543.938 E(ANGL)=246.268 | | E(DIHE)=2317.327 E(IMPR)=78.147 E(VDW )=1402.354 E(ELEC)=-21411.995 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=18.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-16802.100 grad(E)=1.046 E(BOND)=544.302 E(ANGL)=245.787 | | E(DIHE)=2317.512 E(IMPR)=78.515 E(VDW )=1403.671 E(ELEC)=-21415.121 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=18.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16802.112 grad(E)=0.959 E(BOND)=544.246 E(ANGL)=245.809 | | E(DIHE)=2317.497 E(IMPR)=78.404 E(VDW )=1403.562 E(ELEC)=-21414.871 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=18.879 | | 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= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16803.794 grad(E)=0.690 E(BOND)=544.756 E(ANGL)=245.545 | | E(DIHE)=2317.490 E(IMPR)=78.195 E(VDW )=1404.716 E(ELEC)=-21417.730 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=18.853 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-16803.861 grad(E)=0.826 E(BOND)=544.968 E(ANGL)=245.538 | | E(DIHE)=2317.494 E(IMPR)=78.322 E(VDW )=1405.008 E(ELEC)=-21418.427 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=18.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-16805.597 grad(E)=0.607 E(BOND)=545.265 E(ANGL)=245.273 | | E(DIHE)=2317.512 E(IMPR)=78.007 E(VDW )=1406.095 E(ELEC)=-21421.006 | | E(HARM)=0.000 E(CDIH)=4.420 E(NCS )=0.000 E(NOE )=18.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-16805.817 grad(E)=0.813 E(BOND)=545.641 E(ANGL)=245.287 | | E(DIHE)=2317.528 E(IMPR)=78.088 E(VDW )=1406.666 E(ELEC)=-21422.303 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=18.833 | | 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= 75 ------ stepsize= 0.0004 ----------------------- | Etotal =-16806.661 grad(E)=1.703 E(BOND)=545.387 E(ANGL)=244.963 | | E(DIHE)=2317.783 E(IMPR)=78.668 E(VDW )=1408.367 E(ELEC)=-21425.016 | | E(HARM)=0.000 E(CDIH)=4.314 E(NCS )=0.000 E(NOE )=18.873 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16807.034 grad(E)=1.057 E(BOND)=545.353 E(ANGL)=244.992 | | E(DIHE)=2317.689 E(IMPR)=78.025 E(VDW )=1407.746 E(ELEC)=-21424.052 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=18.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16808.417 grad(E)=0.717 E(BOND)=544.950 E(ANGL)=244.601 | | E(DIHE)=2317.821 E(IMPR)=77.672 E(VDW )=1408.822 E(ELEC)=-21425.470 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=18.895 | | 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= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-16808.443 grad(E)=0.813 E(BOND)=544.932 E(ANGL)=244.571 | | E(DIHE)=2317.843 E(IMPR)=77.723 E(VDW )=1408.996 E(ELEC)=-21425.692 | | E(HARM)=0.000 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=18.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-16809.588 grad(E)=0.651 E(BOND)=544.526 E(ANGL)=244.212 | | E(DIHE)=2317.880 E(IMPR)=77.619 E(VDW )=1409.730 E(ELEC)=-21426.802 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=18.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-16809.777 grad(E)=0.921 E(BOND)=544.397 E(ANGL)=244.082 | | E(DIHE)=2317.906 E(IMPR)=77.833 E(VDW )=1410.186 E(ELEC)=-21427.469 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=18.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-16810.950 grad(E)=0.851 E(BOND)=544.241 E(ANGL)=244.069 | | E(DIHE)=2318.187 E(IMPR)=77.536 E(VDW )=1411.410 E(ELEC)=-21429.752 | | E(HARM)=0.000 E(CDIH)=4.416 E(NCS )=0.000 E(NOE )=18.943 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0000 ----------------------- | Etotal =-16810.968 grad(E)=0.754 E(BOND)=544.227 E(ANGL)=244.048 | | E(DIHE)=2318.156 E(IMPR)=77.484 E(VDW )=1411.275 E(ELEC)=-21429.508 | | E(HARM)=0.000 E(CDIH)=4.409 E(NCS )=0.000 E(NOE )=18.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16812.061 grad(E)=0.613 E(BOND)=543.881 E(ANGL)=243.890 | | E(DIHE)=2318.308 E(IMPR)=77.457 E(VDW )=1412.083 E(ELEC)=-21430.966 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=18.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16812.230 grad(E)=0.864 E(BOND)=543.813 E(ANGL)=243.881 | | E(DIHE)=2318.398 E(IMPR)=77.666 E(VDW )=1412.562 E(ELEC)=-21431.807 | | E(HARM)=0.000 E(CDIH)=4.310 E(NCS )=0.000 E(NOE )=18.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-16813.094 grad(E)=1.052 E(BOND)=543.684 E(ANGL)=243.805 | | E(DIHE)=2318.358 E(IMPR)=78.002 E(VDW )=1413.950 E(ELEC)=-21434.139 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=18.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= -0.0001 ----------------------- | Etotal =-16813.190 grad(E)=0.772 E(BOND)=543.661 E(ANGL)=243.789 | | E(DIHE)=2318.366 E(IMPR)=77.717 E(VDW )=1413.611 E(ELEC)=-21433.581 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=18.964 | | 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= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-16814.313 grad(E)=0.540 E(BOND)=543.530 E(ANGL)=243.570 | | E(DIHE)=2318.253 E(IMPR)=77.518 E(VDW )=1414.433 E(ELEC)=-21434.949 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=18.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0002 ----------------------- | Etotal =-16814.620 grad(E)=0.754 E(BOND)=543.625 E(ANGL)=243.512 | | E(DIHE)=2318.162 E(IMPR)=77.629 E(VDW )=1415.162 E(ELEC)=-21436.127 | | E(HARM)=0.000 E(CDIH)=4.394 E(NCS )=0.000 E(NOE )=19.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-16815.858 grad(E)=0.827 E(BOND)=544.071 E(ANGL)=243.558 | | E(DIHE)=2318.062 E(IMPR)=77.421 E(VDW )=1416.697 E(ELEC)=-21439.109 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=19.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-16815.868 grad(E)=0.755 E(BOND)=544.007 E(ANGL)=243.535 | | E(DIHE)=2318.069 E(IMPR)=77.375 E(VDW )=1416.566 E(ELEC)=-21438.860 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=19.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-16816.686 grad(E)=1.127 E(BOND)=544.773 E(ANGL)=243.973 | | E(DIHE)=2317.903 E(IMPR)=77.679 E(VDW )=1418.074 E(ELEC)=-21442.391 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=19.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= -0.0001 ----------------------- | Etotal =-16816.796 grad(E)=0.816 E(BOND)=544.512 E(ANGL)=243.814 | | E(DIHE)=2317.944 E(IMPR)=77.406 E(VDW )=1417.681 E(ELEC)=-21441.488 | | E(HARM)=0.000 E(CDIH)=4.276 E(NCS )=0.000 E(NOE )=19.059 | | 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= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16817.705 grad(E)=0.701 E(BOND)=545.065 E(ANGL)=244.035 | | E(DIHE)=2317.746 E(IMPR)=77.407 E(VDW )=1418.756 E(ELEC)=-21443.992 | | E(HARM)=0.000 E(CDIH)=4.212 E(NCS )=0.000 E(NOE )=19.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16817.706 grad(E)=0.686 E(BOND)=545.049 E(ANGL)=244.028 | | E(DIHE)=2317.750 E(IMPR)=77.395 E(VDW )=1418.734 E(ELEC)=-21443.941 | | E(HARM)=0.000 E(CDIH)=4.213 E(NCS )=0.000 E(NOE )=19.066 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16818.590 grad(E)=0.591 E(BOND)=545.121 E(ANGL)=243.763 | | E(DIHE)=2317.689 E(IMPR)=77.385 E(VDW )=1419.399 E(ELEC)=-21445.307 | | E(HARM)=0.000 E(CDIH)=4.275 E(NCS )=0.000 E(NOE )=19.086 | | 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= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-16818.735 grad(E)=0.853 E(BOND)=545.267 E(ANGL)=243.671 | | E(DIHE)=2317.654 E(IMPR)=77.575 E(VDW )=1419.809 E(ELEC)=-21446.128 | | E(HARM)=0.000 E(CDIH)=4.318 E(NCS )=0.000 E(NOE )=19.099 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16819.588 grad(E)=0.875 E(BOND)=545.468 E(ANGL)=243.504 | | E(DIHE)=2317.606 E(IMPR)=77.687 E(VDW )=1420.972 E(ELEC)=-21448.381 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=19.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16819.614 grad(E)=0.735 E(BOND)=545.412 E(ANGL)=243.509 | | E(DIHE)=2317.612 E(IMPR)=77.572 E(VDW )=1420.798 E(ELEC)=-21448.050 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=19.131 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.583 grad(E)=0.526 E(BOND)=545.148 E(ANGL)=243.372 | | E(DIHE)=2317.552 E(IMPR)=77.461 E(VDW )=1421.627 E(ELEC)=-21449.282 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=19.159 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-16820.875 grad(E)=0.751 E(BOND)=545.099 E(ANGL)=243.369 | | E(DIHE)=2317.500 E(IMPR)=77.609 E(VDW )=1422.413 E(ELEC)=-21450.419 | | E(HARM)=0.000 E(CDIH)=4.368 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16821.557 grad(E)=1.113 E(BOND)=545.070 E(ANGL)=243.472 | | E(DIHE)=2317.500 E(IMPR)=77.950 E(VDW )=1424.099 E(ELEC)=-21453.209 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=19.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-16821.739 grad(E)=0.725 E(BOND)=545.008 E(ANGL)=243.392 | | E(DIHE)=2317.497 E(IMPR)=77.579 E(VDW )=1423.560 E(ELEC)=-21452.333 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=19.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.715 grad(E)=0.531 E(BOND)=544.896 E(ANGL)=243.347 | | E(DIHE)=2317.596 E(IMPR)=77.453 E(VDW )=1424.603 E(ELEC)=-21454.208 | | E(HARM)=0.000 E(CDIH)=4.377 E(NCS )=0.000 E(NOE )=19.220 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0001 ----------------------- | Etotal =-16822.762 grad(E)=0.645 E(BOND)=544.931 E(ANGL)=243.374 | | E(DIHE)=2317.625 E(IMPR)=77.522 E(VDW )=1424.890 E(ELEC)=-21454.713 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=19.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-16823.566 grad(E)=0.684 E(BOND)=544.792 E(ANGL)=243.286 | | E(DIHE)=2317.562 E(IMPR)=77.555 E(VDW )=1426.034 E(ELEC)=-21456.409 | | E(HARM)=0.000 E(CDIH)=4.412 E(NCS )=0.000 E(NOE )=19.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16823.566 grad(E)=0.679 E(BOND)=544.792 E(ANGL)=243.285 | | E(DIHE)=2317.562 E(IMPR)=77.551 E(VDW )=1426.027 E(ELEC)=-21456.398 | | E(HARM)=0.000 E(CDIH)=4.411 E(NCS )=0.000 E(NOE )=19.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16824.204 grad(E)=0.838 E(BOND)=544.689 E(ANGL)=243.281 | | E(DIHE)=2317.461 E(IMPR)=77.725 E(VDW )=1427.250 E(ELEC)=-21458.168 | | E(HARM)=0.000 E(CDIH)=4.383 E(NCS )=0.000 E(NOE )=19.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16824.233 grad(E)=0.684 E(BOND)=544.680 E(ANGL)=243.264 | | E(DIHE)=2317.478 E(IMPR)=77.605 E(VDW )=1427.038 E(ELEC)=-21457.865 | | E(HARM)=0.000 E(CDIH)=4.387 E(NCS )=0.000 E(NOE )=19.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16825.088 grad(E)=0.471 E(BOND)=544.669 E(ANGL)=243.219 | | E(DIHE)=2317.486 E(IMPR)=77.428 E(VDW )=1428.091 E(ELEC)=-21459.500 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=19.163 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-16825.162 grad(E)=0.599 E(BOND)=544.740 E(ANGL)=243.249 | | E(DIHE)=2317.492 E(IMPR)=77.485 E(VDW )=1428.513 E(ELEC)=-21460.142 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=19.157 | | 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= 111 ------ stepsize= 0.0003 ----------------------- | Etotal =-16826.098 grad(E)=0.520 E(BOND)=545.014 E(ANGL)=243.035 | | E(DIHE)=2317.643 E(IMPR)=77.403 E(VDW )=1429.644 E(ELEC)=-21462.359 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=19.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16826.202 grad(E)=0.708 E(BOND)=545.257 E(ANGL)=243.009 | | E(DIHE)=2317.715 E(IMPR)=77.484 E(VDW )=1430.175 E(ELEC)=-21463.379 | | E(HARM)=0.000 E(CDIH)=4.403 E(NCS )=0.000 E(NOE )=19.134 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0003 ----------------------- | Etotal =-16826.483 grad(E)=1.331 E(BOND)=545.876 E(ANGL)=242.997 | | E(DIHE)=2317.806 E(IMPR)=77.935 E(VDW )=1431.835 E(ELEC)=-21466.406 | | E(HARM)=0.000 E(CDIH)=4.382 E(NCS )=0.000 E(NOE )=19.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-16826.804 grad(E)=0.709 E(BOND)=545.556 E(ANGL)=242.964 | | E(DIHE)=2317.766 E(IMPR)=77.416 E(VDW )=1431.129 E(ELEC)=-21465.132 | | E(HARM)=0.000 E(CDIH)=4.390 E(NCS )=0.000 E(NOE )=19.109 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16827.611 grad(E)=0.510 E(BOND)=545.683 E(ANGL)=242.946 | | E(DIHE)=2317.796 E(IMPR)=77.213 E(VDW )=1432.032 E(ELEC)=-21466.677 | | E(HARM)=0.000 E(CDIH)=4.325 E(NCS )=0.000 E(NOE )=19.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0001 ----------------------- | Etotal =-16827.719 grad(E)=0.682 E(BOND)=545.838 E(ANGL)=243.000 | | E(DIHE)=2317.816 E(IMPR)=77.248 E(VDW )=1432.511 E(ELEC)=-21467.479 | | E(HARM)=0.000 E(CDIH)=4.297 E(NCS )=0.000 E(NOE )=19.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16828.350 grad(E)=0.828 E(BOND)=546.145 E(ANGL)=242.967 | | E(DIHE)=2317.989 E(IMPR)=77.231 E(VDW )=1433.806 E(ELEC)=-21469.715 | | E(HARM)=0.000 E(CDIH)=4.228 E(NCS )=0.000 E(NOE )=18.998 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= -0.0001 ----------------------- | Etotal =-16828.394 grad(E)=0.645 E(BOND)=546.052 E(ANGL)=242.954 | | E(DIHE)=2317.952 E(IMPR)=77.120 E(VDW )=1433.540 E(ELEC)=-21469.262 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=19.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-16829.198 grad(E)=0.449 E(BOND)=546.210 E(ANGL)=242.586 | | E(DIHE)=2317.995 E(IMPR)=77.253 E(VDW )=1434.451 E(ELEC)=-21470.939 | | E(HARM)=0.000 E(CDIH)=4.262 E(NCS )=0.000 E(NOE )=18.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0001 ----------------------- | Etotal =-16829.296 grad(E)=0.590 E(BOND)=546.385 E(ANGL)=242.463 | | E(DIHE)=2318.018 E(IMPR)=77.440 E(VDW )=1434.904 E(ELEC)=-21471.758 | | E(HARM)=0.000 E(CDIH)=4.279 E(NCS )=0.000 E(NOE )=18.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-16830.116 grad(E)=0.628 E(BOND)=546.679 E(ANGL)=242.411 | | E(DIHE)=2317.826 E(IMPR)=77.614 E(VDW )=1435.936 E(ELEC)=-21473.868 | | E(HARM)=0.000 E(CDIH)=4.337 E(NCS )=0.000 E(NOE )=18.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16830.122 grad(E)=0.686 E(BOND)=546.725 E(ANGL)=242.419 | | E(DIHE)=2317.808 E(IMPR)=77.670 E(VDW )=1436.037 E(ELEC)=-21474.071 | | E(HARM)=0.000 E(CDIH)=4.343 E(NCS )=0.000 E(NOE )=18.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.739 grad(E)=0.854 E(BOND)=546.903 E(ANGL)=242.736 | | E(DIHE)=2317.653 E(IMPR)=77.693 E(VDW )=1437.178 E(ELEC)=-21476.165 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=18.921 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-16830.782 grad(E)=0.667 E(BOND)=546.834 E(ANGL)=242.650 | | E(DIHE)=2317.684 E(IMPR)=77.583 E(VDW )=1436.944 E(ELEC)=-21475.743 | | E(HARM)=0.000 E(CDIH)=4.341 E(NCS )=0.000 E(NOE )=18.925 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16831.506 grad(E)=0.486 E(BOND)=546.575 E(ANGL)=242.709 | | E(DIHE)=2317.704 E(IMPR)=77.446 E(VDW )=1437.798 E(ELEC)=-21476.956 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=18.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16831.526 grad(E)=0.566 E(BOND)=546.553 E(ANGL)=242.739 | | E(DIHE)=2317.709 E(IMPR)=77.488 E(VDW )=1437.964 E(ELEC)=-21477.189 | | E(HARM)=0.000 E(CDIH)=4.299 E(NCS )=0.000 E(NOE )=18.911 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16832.227 grad(E)=0.420 E(BOND)=546.185 E(ANGL)=242.661 | | E(DIHE)=2317.844 E(IMPR)=77.314 E(VDW )=1438.698 E(ELEC)=-21478.151 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=18.916 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16832.303 grad(E)=0.554 E(BOND)=546.096 E(ANGL)=242.676 | | E(DIHE)=2317.908 E(IMPR)=77.335 E(VDW )=1439.037 E(ELEC)=-21478.585 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=18.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 632598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 129 ------ stepsize= 0.0003 ----------------------- | Etotal =-16832.841 grad(E)=0.907 E(BOND)=546.006 E(ANGL)=242.704 | | E(DIHE)=2318.006 E(IMPR)=77.338 E(VDW )=1439.961 E(ELEC)=-21480.159 | | E(HARM)=0.000 E(CDIH)=4.355 E(NCS )=0.000 E(NOE )=18.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16832.886 grad(E)=0.698 E(BOND)=545.992 E(ANGL)=242.677 | | E(DIHE)=2317.984 E(IMPR)=77.235 E(VDW )=1439.756 E(ELEC)=-21479.817 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=18.942 | | 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= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16833.511 grad(E)=0.543 E(BOND)=546.087 E(ANGL)=242.824 | | E(DIHE)=2317.993 E(IMPR)=76.985 E(VDW )=1440.458 E(ELEC)=-21481.203 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=18.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0000 ----------------------- | Etotal =-16833.514 grad(E)=0.582 E(BOND)=546.104 E(ANGL)=242.842 | | E(DIHE)=2317.994 E(IMPR)=76.991 E(VDW )=1440.512 E(ELEC)=-21481.307 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=18.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.094 grad(E)=0.488 E(BOND)=546.036 E(ANGL)=242.845 | | E(DIHE)=2317.983 E(IMPR)=76.941 E(VDW )=1441.032 E(ELEC)=-21482.307 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=19.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-16834.164 grad(E)=0.669 E(BOND)=546.050 E(ANGL)=242.874 | | E(DIHE)=2317.978 E(IMPR)=77.045 E(VDW )=1441.290 E(ELEC)=-21482.792 | | E(HARM)=0.000 E(CDIH)=4.328 E(NCS )=0.000 E(NOE )=19.063 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-16834.854 grad(E)=0.534 E(BOND)=546.130 E(ANGL)=242.753 | | E(DIHE)=2317.964 E(IMPR)=77.098 E(VDW )=1442.058 E(ELEC)=-21484.316 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=19.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-16834.857 grad(E)=0.568 E(BOND)=546.147 E(ANGL)=242.752 | | E(DIHE)=2317.963 E(IMPR)=77.125 E(VDW )=1442.110 E(ELEC)=-21484.418 | | E(HARM)=0.000 E(CDIH)=4.316 E(NCS )=0.000 E(NOE )=19.148 | | 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= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.491 grad(E)=0.467 E(BOND)=546.306 E(ANGL)=242.522 | | E(DIHE)=2317.985 E(IMPR)=77.034 E(VDW )=1442.669 E(ELEC)=-21485.543 | | E(HARM)=0.000 E(CDIH)=4.344 E(NCS )=0.000 E(NOE )=19.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-16835.537 grad(E)=0.599 E(BOND)=546.409 E(ANGL)=242.472 | | E(DIHE)=2317.994 E(IMPR)=77.092 E(VDW )=1442.869 E(ELEC)=-21485.938 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=19.208 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-16836.079 grad(E)=0.738 E(BOND)=547.023 E(ANGL)=242.539 | | E(DIHE)=2317.961 E(IMPR)=77.044 E(VDW )=1443.664 E(ELEC)=-21487.889 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=19.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.103 grad(E)=0.605 E(BOND)=546.893 E(ANGL)=242.512 | | E(DIHE)=2317.966 E(IMPR)=76.985 E(VDW )=1443.527 E(ELEC)=-21487.559 | | E(HARM)=0.000 E(CDIH)=4.331 E(NCS )=0.000 E(NOE )=19.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.713 grad(E)=0.487 E(BOND)=547.237 E(ANGL)=242.693 | | E(DIHE)=2317.854 E(IMPR)=76.813 E(VDW )=1444.165 E(ELEC)=-21489.014 | | E(HARM)=0.000 E(CDIH)=4.258 E(NCS )=0.000 E(NOE )=19.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16836.717 grad(E)=0.527 E(BOND)=547.279 E(ANGL)=242.717 | | E(DIHE)=2317.845 E(IMPR)=76.825 E(VDW )=1444.222 E(ELEC)=-21489.140 | | E(HARM)=0.000 E(CDIH)=4.252 E(NCS )=0.000 E(NOE )=19.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.325 grad(E)=0.412 E(BOND)=547.306 E(ANGL)=242.865 | | E(DIHE)=2317.823 E(IMPR)=76.701 E(VDW )=1444.720 E(ELEC)=-21490.282 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=19.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16837.392 grad(E)=0.549 E(BOND)=547.388 E(ANGL)=242.974 | | E(DIHE)=2317.815 E(IMPR)=76.735 E(VDW )=1444.952 E(ELEC)=-21490.804 | | E(HARM)=0.000 E(CDIH)=4.233 E(NCS )=0.000 E(NOE )=19.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-16837.677 grad(E)=1.011 E(BOND)=547.305 E(ANGL)=242.906 | | E(DIHE)=2317.935 E(IMPR)=77.014 E(VDW )=1445.695 E(ELEC)=-21492.140 | | E(HARM)=0.000 E(CDIH)=4.294 E(NCS )=0.000 E(NOE )=19.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-16837.819 grad(E)=0.610 E(BOND)=547.294 E(ANGL)=242.902 | | E(DIHE)=2317.890 E(IMPR)=76.744 E(VDW )=1445.420 E(ELEC)=-21491.652 | | E(HARM)=0.000 E(CDIH)=4.270 E(NCS )=0.000 E(NOE )=19.313 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16838.364 grad(E)=0.408 E(BOND)=547.056 E(ANGL)=242.677 | | E(DIHE)=2317.933 E(IMPR)=76.682 E(VDW )=1445.908 E(ELEC)=-21492.228 | | E(HARM)=0.000 E(CDIH)=4.306 E(NCS )=0.000 E(NOE )=19.302 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16838.407 grad(E)=0.512 E(BOND)=547.012 E(ANGL)=242.623 | | E(DIHE)=2317.951 E(IMPR)=76.735 E(VDW )=1446.094 E(ELEC)=-21492.443 | | E(HARM)=0.000 E(CDIH)=4.322 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16838.911 grad(E)=0.508 E(BOND)=546.740 E(ANGL)=242.597 | | E(DIHE)=2317.836 E(IMPR)=76.849 E(VDW )=1446.588 E(ELEC)=-21493.063 | | E(HARM)=0.000 E(CDIH)=4.254 E(NCS )=0.000 E(NOE )=19.287 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0001 ----------------------- | Etotal =-16838.937 grad(E)=0.634 E(BOND)=546.691 E(ANGL)=242.608 | | E(DIHE)=2317.805 E(IMPR)=76.946 E(VDW )=1446.728 E(ELEC)=-21493.235 | | E(HARM)=0.000 E(CDIH)=4.237 E(NCS )=0.000 E(NOE )=19.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.444 grad(E)=0.529 E(BOND)=546.590 E(ANGL)=242.820 | | E(DIHE)=2317.676 E(IMPR)=76.871 E(VDW )=1447.375 E(ELEC)=-21494.230 | | E(HARM)=0.000 E(CDIH)=4.183 E(NCS )=0.000 E(NOE )=19.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-16839.445 grad(E)=0.507 E(BOND)=546.590 E(ANGL)=242.809 | | E(DIHE)=2317.681 E(IMPR)=76.862 E(VDW )=1447.349 E(ELEC)=-21494.191 | | E(HARM)=0.000 E(CDIH)=4.185 E(NCS )=0.000 E(NOE )=19.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.911 grad(E)=0.386 E(BOND)=546.540 E(ANGL)=242.731 | | E(DIHE)=2317.680 E(IMPR)=76.758 E(VDW )=1447.711 E(ELEC)=-21494.820 | | E(HARM)=0.000 E(CDIH)=4.230 E(NCS )=0.000 E(NOE )=19.260 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-16840.011 grad(E)=0.556 E(BOND)=546.573 E(ANGL)=242.718 | | E(DIHE)=2317.682 E(IMPR)=76.792 E(VDW )=1447.978 E(ELEC)=-21495.275 | | E(HARM)=0.000 E(CDIH)=4.269 E(NCS )=0.000 E(NOE )=19.253 | | 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= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-16840.425 grad(E)=0.644 E(BOND)=546.591 E(ANGL)=242.468 | | E(DIHE)=2317.677 E(IMPR)=76.868 E(VDW )=1448.640 E(ELEC)=-21496.255 | | E(HARM)=0.000 E(CDIH)=4.346 E(NCS )=0.000 E(NOE )=19.239 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= -0.0001 ----------------------- | Etotal =-16840.457 grad(E)=0.493 E(BOND)=546.565 E(ANGL)=242.506 | | E(DIHE)=2317.678 E(IMPR)=76.774 E(VDW )=1448.498 E(ELEC)=-21496.048 | | E(HARM)=0.000 E(CDIH)=4.329 E(NCS )=0.000 E(NOE )=19.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-16840.963 grad(E)=0.337 E(BOND)=546.444 E(ANGL)=242.309 | | E(DIHE)=2317.643 E(IMPR)=76.737 E(VDW )=1448.898 E(ELEC)=-21496.516 | | E(HARM)=0.000 E(CDIH)=4.292 E(NCS )=0.000 E(NOE )=19.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-16841.086 grad(E)=0.459 E(BOND)=546.446 E(ANGL)=242.221 | | E(DIHE)=2317.619 E(IMPR)=76.797 E(VDW )=1449.221 E(ELEC)=-21496.884 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=19.222 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0004 ----------------------- | Etotal =-16841.643 grad(E)=0.497 E(BOND)=546.625 E(ANGL)=242.093 | | E(DIHE)=2317.598 E(IMPR)=76.810 E(VDW )=1449.718 E(ELEC)=-21497.973 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=19.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.644 grad(E)=0.508 E(BOND)=546.633 E(ANGL)=242.093 | | E(DIHE)=2317.597 E(IMPR)=76.816 E(VDW )=1449.729 E(ELEC)=-21497.997 | | E(HARM)=0.000 E(CDIH)=4.304 E(NCS )=0.000 E(NOE )=19.181 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16842.016 grad(E)=0.738 E(BOND)=547.206 E(ANGL)=242.048 | | E(DIHE)=2317.586 E(IMPR)=76.885 E(VDW )=1450.216 E(ELEC)=-21499.464 | | E(HARM)=0.000 E(CDIH)=4.379 E(NCS )=0.000 E(NOE )=19.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16842.062 grad(E)=0.539 E(BOND)=547.034 E(ANGL)=242.040 | | E(DIHE)=2317.588 E(IMPR)=76.781 E(VDW )=1450.092 E(ELEC)=-21499.099 | | E(HARM)=0.000 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=19.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.492 grad(E)=0.472 E(BOND)=547.473 E(ANGL)=241.958 | | E(DIHE)=2317.547 E(IMPR)=76.744 E(VDW )=1450.453 E(ELEC)=-21500.154 | | E(HARM)=0.000 E(CDIH)=4.380 E(NCS )=0.000 E(NOE )=19.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-16842.492 grad(E)=0.485 E(BOND)=547.488 E(ANGL)=241.957 | | E(DIHE)=2317.546 E(IMPR)=76.750 E(VDW )=1450.463 E(ELEC)=-21500.184 | | E(HARM)=0.000 E(CDIH)=4.381 E(NCS )=0.000 E(NOE )=19.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-16842.970 grad(E)=0.355 E(BOND)=547.675 E(ANGL)=241.838 | | E(DIHE)=2317.501 E(IMPR)=76.640 E(VDW )=1450.810 E(ELEC)=-21500.876 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=19.087 | | 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= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16843.046 grad(E)=0.486 E(BOND)=547.850 E(ANGL)=241.809 | | E(DIHE)=2317.477 E(IMPR)=76.661 E(VDW )=1451.018 E(ELEC)=-21501.283 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=19.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16843.444 grad(E)=0.677 E(BOND)=547.912 E(ANGL)=241.754 | | E(DIHE)=2317.424 E(IMPR)=76.773 E(VDW )=1451.506 E(ELEC)=-21502.248 | | E(HARM)=0.000 E(CDIH)=4.373 E(NCS )=0.000 E(NOE )=19.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16843.478 grad(E)=0.517 E(BOND)=547.873 E(ANGL)=241.749 | | E(DIHE)=2317.435 E(IMPR)=76.674 E(VDW )=1451.397 E(ELEC)=-21502.038 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=19.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.947 grad(E)=0.412 E(BOND)=547.859 E(ANGL)=241.688 | | E(DIHE)=2317.433 E(IMPR)=76.698 E(VDW )=1451.709 E(ELEC)=-21502.807 | | E(HARM)=0.000 E(CDIH)=4.418 E(NCS )=0.000 E(NOE )=19.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0000 ----------------------- | Etotal =-16843.950 grad(E)=0.448 E(BOND)=547.869 E(ANGL)=241.689 | | E(DIHE)=2317.433 E(IMPR)=76.719 E(VDW )=1451.739 E(ELEC)=-21502.878 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=19.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.371 grad(E)=0.471 E(BOND)=547.876 E(ANGL)=241.627 | | E(DIHE)=2317.387 E(IMPR)=76.827 E(VDW )=1452.004 E(ELEC)=-21503.533 | | E(HARM)=0.000 E(CDIH)=4.399 E(NCS )=0.000 E(NOE )=19.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-16844.386 grad(E)=0.571 E(BOND)=547.898 E(ANGL)=241.626 | | E(DIHE)=2317.376 E(IMPR)=76.894 E(VDW )=1452.067 E(ELEC)=-21503.683 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=19.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16844.709 grad(E)=0.584 E(BOND)=548.022 E(ANGL)=241.701 | | E(DIHE)=2317.296 E(IMPR)=76.926 E(VDW )=1452.410 E(ELEC)=-21504.453 | | E(HARM)=0.000 E(CDIH)=4.366 E(NCS )=0.000 E(NOE )=19.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16844.732 grad(E)=0.450 E(BOND)=547.980 E(ANGL)=241.674 | | E(DIHE)=2317.312 E(IMPR)=76.861 E(VDW )=1452.338 E(ELEC)=-21504.295 | | E(HARM)=0.000 E(CDIH)=4.371 E(NCS )=0.000 E(NOE )=19.026 | | 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= 175 ------ stepsize= 0.0001 ----------------------- | Etotal =-16845.068 grad(E)=0.314 E(BOND)=547.879 E(ANGL)=241.637 | | E(DIHE)=2317.293 E(IMPR)=76.732 E(VDW )=1452.480 E(ELEC)=-21504.473 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=19.024 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0002 ----------------------- | Etotal =-16845.217 grad(E)=0.430 E(BOND)=547.843 E(ANGL)=241.646 | | E(DIHE)=2317.272 E(IMPR)=76.673 E(VDW )=1452.661 E(ELEC)=-21504.691 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=19.022 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16845.561 grad(E)=0.623 E(BOND)=547.643 E(ANGL)=241.518 | | E(DIHE)=2317.299 E(IMPR)=76.675 E(VDW )=1452.967 E(ELEC)=-21505.064 | | E(HARM)=0.000 E(CDIH)=4.374 E(NCS )=0.000 E(NOE )=19.026 | | 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= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16845.579 grad(E)=0.504 E(BOND)=547.661 E(ANGL)=241.531 | | E(DIHE)=2317.294 E(IMPR)=76.626 E(VDW )=1452.910 E(ELEC)=-21504.997 | | E(HARM)=0.000 E(CDIH)=4.370 E(NCS )=0.000 E(NOE )=19.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16845.934 grad(E)=0.464 E(BOND)=547.514 E(ANGL)=241.439 | | E(DIHE)=2317.299 E(IMPR)=76.628 E(VDW )=1453.158 E(ELEC)=-21505.374 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=19.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-16845.934 grad(E)=0.456 E(BOND)=547.516 E(ANGL)=241.440 | | E(DIHE)=2317.299 E(IMPR)=76.624 E(VDW )=1453.153 E(ELEC)=-21505.367 | | E(HARM)=0.000 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=19.030 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16846.316 grad(E)=0.334 E(BOND)=547.455 E(ANGL)=241.515 | | E(DIHE)=2317.199 E(IMPR)=76.696 E(VDW )=1453.329 E(ELEC)=-21505.905 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=19.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16846.357 grad(E)=0.440 E(BOND)=547.463 E(ANGL)=241.570 | | E(DIHE)=2317.154 E(IMPR)=76.798 E(VDW )=1453.412 E(ELEC)=-21506.150 | | E(HARM)=0.000 E(CDIH)=4.363 E(NCS )=0.000 E(NOE )=19.032 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-16846.742 grad(E)=0.491 E(BOND)=547.437 E(ANGL)=241.747 | | E(DIHE)=2317.066 E(IMPR)=76.947 E(VDW )=1453.626 E(ELEC)=-21506.995 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=19.044 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0000 ----------------------- | Etotal =-16846.742 grad(E)=0.478 E(BOND)=547.435 E(ANGL)=241.741 | | E(DIHE)=2317.069 E(IMPR)=76.937 E(VDW )=1453.620 E(ELEC)=-21506.972 | | E(HARM)=0.000 E(CDIH)=4.385 E(NCS )=0.000 E(NOE )=19.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.083 grad(E)=0.485 E(BOND)=547.482 E(ANGL)=241.877 | | E(DIHE)=2317.129 E(IMPR)=76.819 E(VDW )=1453.791 E(ELEC)=-21507.685 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=19.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.087 grad(E)=0.432 E(BOND)=547.469 E(ANGL)=241.857 | | E(DIHE)=2317.122 E(IMPR)=76.807 E(VDW )=1453.773 E(ELEC)=-21507.612 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=19.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.413 grad(E)=0.437 E(BOND)=547.522 E(ANGL)=241.789 | | E(DIHE)=2317.122 E(IMPR)=76.843 E(VDW )=1453.888 E(ELEC)=-21508.120 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=19.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.420 grad(E)=0.509 E(BOND)=547.544 E(ANGL)=241.784 | | E(DIHE)=2317.122 E(IMPR)=76.878 E(VDW )=1453.909 E(ELEC)=-21508.210 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=19.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.744 grad(E)=0.435 E(BOND)=547.660 E(ANGL)=241.724 | | E(DIHE)=2317.024 E(IMPR)=76.918 E(VDW )=1454.061 E(ELEC)=-21508.738 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=19.153 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-16847.744 grad(E)=0.423 E(BOND)=547.656 E(ANGL)=241.725 | | E(DIHE)=2317.027 E(IMPR)=76.912 E(VDW )=1454.057 E(ELEC)=-21508.724 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=19.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.076 grad(E)=0.302 E(BOND)=547.712 E(ANGL)=241.785 | | E(DIHE)=2316.941 E(IMPR)=76.823 E(VDW )=1454.147 E(ELEC)=-21509.103 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=19.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.183 grad(E)=0.429 E(BOND)=547.837 E(ANGL)=241.891 | | E(DIHE)=2316.859 E(IMPR)=76.823 E(VDW )=1454.238 E(ELEC)=-21509.469 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=19.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16848.385 grad(E)=0.732 E(BOND)=548.048 E(ANGL)=241.903 | | E(DIHE)=2316.807 E(IMPR)=76.992 E(VDW )=1454.448 E(ELEC)=-21510.260 | | E(HARM)=0.000 E(CDIH)=4.424 E(NCS )=0.000 E(NOE )=19.253 | | 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= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16848.468 grad(E)=0.452 E(BOND)=547.946 E(ANGL)=241.880 | | E(DIHE)=2316.824 E(IMPR)=76.831 E(VDW )=1454.373 E(ELEC)=-21509.984 | | E(HARM)=0.000 E(CDIH)=4.427 E(NCS )=0.000 E(NOE )=19.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.800 grad(E)=0.344 E(BOND)=547.892 E(ANGL)=241.650 | | E(DIHE)=2316.795 E(IMPR)=76.889 E(VDW )=1454.515 E(ELEC)=-21510.244 | | E(HARM)=0.000 E(CDIH)=4.433 E(NCS )=0.000 E(NOE )=19.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.809 grad(E)=0.402 E(BOND)=547.896 E(ANGL)=241.615 | | E(DIHE)=2316.790 E(IMPR)=76.929 E(VDW )=1454.543 E(ELEC)=-21510.294 | | E(HARM)=0.000 E(CDIH)=4.435 E(NCS )=0.000 E(NOE )=19.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.142 grad(E)=0.308 E(BOND)=547.736 E(ANGL)=241.463 | | E(DIHE)=2316.769 E(IMPR)=76.944 E(VDW )=1454.684 E(ELEC)=-21510.487 | | E(HARM)=0.000 E(CDIH)=4.451 E(NCS )=0.000 E(NOE )=19.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-16849.166 grad(E)=0.389 E(BOND)=547.705 E(ANGL)=241.426 | | E(DIHE)=2316.763 E(IMPR)=76.996 E(VDW )=1454.734 E(ELEC)=-21510.553 | | E(HARM)=0.000 E(CDIH)=4.458 E(NCS )=0.000 E(NOE )=19.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-16849.521 grad(E)=0.417 E(BOND)=547.426 E(ANGL)=241.493 | | E(DIHE)=2316.739 E(IMPR)=76.832 E(VDW )=1454.913 E(ELEC)=-21510.710 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=19.303 | | 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= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16849.522 grad(E)=0.438 E(BOND)=547.416 E(ANGL)=241.500 | | E(DIHE)=2316.738 E(IMPR)=76.832 E(VDW )=1454.923 E(ELEC)=-21510.718 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=19.303 | | 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 | ------------------------------------------------------------------------------- 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 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.114 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1301 NOEs X-PLOR> evaluate ($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 20 ========== set-i-atoms 68 GLU HA set-j-atoms 71 VAL HB R= 3.448 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 73 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.039 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.149 E(NOE)= 1.111 ========== spectrum 1 restraint 82 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.066 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.116 E(NOE)= 0.673 ========== spectrum 1 restraint 89 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.665 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.145 E(NOE)= 1.046 ========== spectrum 1 restraint 121 ========== set-i-atoms 96 ILE HN set-j-atoms 96 ILE HB R= 3.530 NOE= 0.00 (- 0.00/+ 3.39) Delta= -0.140 E(NOE)= 0.985 ========== spectrum 1 restraint 123 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.506 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.206 E(NOE)= 2.114 ========== spectrum 1 restraint 131 ========== set-i-atoms 56 LYS HA set-j-atoms 61 VAL HA R= 3.440 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.110 E(NOE)= 0.605 ========== spectrum 1 restraint 226 ========== set-i-atoms 33 PRO HD2 set-j-atoms 56 LYS HE2 R= 6.932 NOE= 0.00 (- 0.00/+ 6.82) Delta= -0.112 E(NOE)= 0.631 ========== spectrum 1 restraint 268 ========== set-i-atoms 83 GLN HB1 set-j-atoms 95 ILE HB R= 5.297 NOE= 0.00 (- 0.00/+ 5.19) Delta= -0.107 E(NOE)= 0.574 ========== spectrum 1 restraint 540 ========== set-i-atoms 14 ILE HN set-j-atoms 17 LYS HN R= 4.465 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.115 E(NOE)= 0.663 ========== spectrum 1 restraint 649 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.383 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.153 E(NOE)= 1.174 ========== spectrum 1 restraint 672 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.642 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.132 E(NOE)= 0.867 ========== spectrum 1 restraint 717 ========== set-i-atoms 21 SER HA set-j-atoms 65 VAL HN R= 5.432 NOE= 0.00 (- 0.00/+ 5.25) Delta= -0.182 E(NOE)= 1.660 ========== spectrum 1 restraint 1193 ========== set-i-atoms 56 LYS HG1 56 LYS HG2 set-j-atoms 62 PHE HN R= 6.487 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.107 E(NOE)= 0.572 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 14 of 1301 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 14 of 1301 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 14.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.172263E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 144 overall scale = 200.0000 Number of dihedral angle restraints= 144 Number of violations greater than 5.000: 0 RMS deviation= 0.715 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.714958 (real) X-PLOR> evaluate ($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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 33 C | 34 N ) 1.270 1.329 -0.059 0.857 250.000 ( 36 N | 36 CA ) 1.395 1.458 -0.063 0.998 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.186613E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 14 HN | 14 N | 14 CA ) 113.879 119.237 -5.357 0.437 50.000 ( 13 C | 14 N | 14 HN ) 124.924 119.249 5.675 0.491 50.000 ( 46 CB | 46 OG | 46 HG ) 103.989 109.497 -5.508 0.462 50.000 ( 56 N | 56 CA | 56 C ) 103.454 111.140 -7.686 4.499 250.000 ( 56 CA | 56 CB | 56 CG ) 119.943 114.059 5.885 2.637 250.000 ( 63 N | 63 CA | 63 C ) 103.845 111.140 -7.294 4.052 250.000 ( 64 N | 64 CA | 64 CB ) 105.554 111.488 -5.934 2.681 250.000 ( 68 CB | 68 CA | 68 C ) 115.788 110.109 5.678 2.455 250.000 ( 72 N | 72 CA | 72 HA ) 102.329 108.051 -5.721 0.499 50.000 ( 72 HA | 72 CA | 72 C ) 103.718 108.991 -5.273 0.424 50.000 ( 78 CA | 78 CB | 78 HB2 ) 103.854 109.283 -5.429 0.449 50.000 ( 80 CE | 80 NZ | 80 HZ3 ) 114.651 109.469 5.182 0.409 50.000 ( 88 HH11| 88 NH1 | 88 HH12) 114.110 120.002 -5.891 0.529 50.000 ( 88 HH21| 88 NH2 | 88 HH22) 114.682 120.002 -5.320 0.431 50.000 ( 87 C | 88 N | 88 CA ) 127.069 121.654 5.415 2.233 250.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.618 120.002 -5.384 0.441 50.000 ( 99 CD2 | 99 NE2 | 99 HE2 ) 119.718 125.505 -5.788 0.510 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 17 RMS deviation= 1.138 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13768 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 17.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 11 CA | 11 C | 12 N | 12 CA ) 171.308 180.000 8.692 2.302 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) -174.626 180.000 -5.374 0.880 100.000 0 ( 28 CA | 28 C | 29 N | 29 CA ) 172.663 180.000 7.337 1.640 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 169.950 180.000 10.050 3.077 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 170.875 180.000 9.125 2.536 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -174.436 180.000 -5.564 0.943 100.000 0 ( 37 CA | 37 C | 38 N | 38 CA ) 173.245 180.000 6.755 1.390 100.000 0 ( 50 CA | 50 C | 51 N | 51 CA ) 171.589 180.000 8.411 2.155 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.657 180.000 -6.343 1.226 100.000 0 ( 55 CA | 55 C | 56 N | 56 CA ) 171.357 180.000 8.643 2.276 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -172.115 180.000 -7.885 1.894 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) -173.525 180.000 -6.475 1.277 100.000 0 ( 61 CA | 61 C | 62 N | 62 CA ) -174.505 180.000 -5.495 0.920 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 168.158 180.000 11.842 4.271 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -167.998 180.000 -12.002 4.388 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -171.938 180.000 -8.062 1.980 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.312 180.000 5.688 0.985 100.000 0 ( 76 CA | 76 C | 77 N | 77 CA ) -172.365 180.000 -7.635 1.776 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.375 180.000 -7.625 1.771 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 173.417 180.000 6.583 1.320 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.574 180.000 5.426 0.897 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 21 RMS deviation= 1.491 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.49112 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 21.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4740 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4740 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 176709 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3719.654 grad(E)=2.718 E(BOND)=56.492 E(ANGL)=203.092 | | E(DIHE)=463.348 E(IMPR)=76.832 E(VDW )=-465.086 E(ELEC)=-4078.120 | | E(HARM)=0.000 E(CDIH)=4.484 E(NCS )=0.000 E(NOE )=19.303 | | 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 | ------------------------------------------------------------------------------- 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 4740 ASSFIL: file /u/volkman/at1g16640/9valid/9a/refined_input/refined_7.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= 4740 current= 0 HEAP: maximum use= 2433405 current use= 822672 X-PLOR: total CPU time= 871.7600 s X-PLOR: entry time at 09:06:26 28-Dec-04 X-PLOR: exit time at 09:20:58 28-Dec-04