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 09:06:15 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_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_4.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE:28-Dec-04 01:57:29 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at1g16640/9valid/9d/analyzed_input/analyzed_4.pdb" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 5291.12 COOR>REMARK E-NOE_restraints: 33.4344 COOR>REMARK E-CDIH_restraints: 5.2638 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.247334E-02 COOR>REMARK RMS-CDIH_restraints: 0.774598 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 1 6 10 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 08:58:01 created by user: COOR>ATOM 1 HA MET 1 3.100 -0.254 -1.027 1.00 0.00 COOR>ATOM 2 CB MET 1 1.484 -1.044 -2.196 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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 4.220000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -34.930000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 34.462000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -8.116000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.655000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -33.791000 X-PLOR>evaluate ($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= 1713(MAXA= 36000) NBOND= 1725(MAXB= 36000) NTHETA= 3076(MAXT= 36000) NGRP= 116(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2361(MAXA= 36000) NBOND= 2157(MAXB= 36000) NTHETA= 3292(MAXT= 36000) NGRP= 332(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 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= 1890(MAXA= 36000) NBOND= 1843(MAXB= 36000) NTHETA= 3135(MAXT= 36000) NGRP= 175(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= 2538(MAXA= 36000) NBOND= 2275(MAXB= 36000) NTHETA= 3351(MAXT= 36000) NGRP= 391(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= 2028(MAXA= 36000) NBOND= 1935(MAXB= 36000) NTHETA= 3181(MAXT= 36000) NGRP= 221(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= 2676(MAXA= 36000) NBOND= 2367(MAXB= 36000) NTHETA= 3397(MAXT= 36000) NGRP= 437(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= 2211(MAXA= 36000) NBOND= 2057(MAXB= 36000) NTHETA= 3242(MAXT= 36000) NGRP= 282(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= 2859(MAXA= 36000) NBOND= 2489(MAXB= 36000) NTHETA= 3458(MAXT= 36000) NGRP= 498(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2307(MAXA= 36000) NBOND= 2121(MAXB= 36000) NTHETA= 3274(MAXT= 36000) NGRP= 314(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= 2955(MAXA= 36000) NBOND= 2553(MAXB= 36000) NTHETA= 3490(MAXT= 36000) NGRP= 530(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3012(MAXA= 36000) NBOND= 2591(MAXB= 36000) NTHETA= 3509(MAXT= 36000) NGRP= 549(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= 2529(MAXA= 36000) NBOND= 2269(MAXB= 36000) NTHETA= 3348(MAXT= 36000) NGRP= 388(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= 3177(MAXA= 36000) NBOND= 2701(MAXB= 36000) NTHETA= 3564(MAXT= 36000) NGRP= 604(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 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) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3231(MAXA= 36000) NBOND= 2737(MAXB= 36000) NTHETA= 3582(MAXT= 36000) NGRP= 622(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= 2703(MAXA= 36000) NBOND= 2385(MAXB= 36000) NTHETA= 3406(MAXT= 36000) NGRP= 446(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= 3351(MAXA= 36000) NBOND= 2817(MAXB= 36000) NTHETA= 3622(MAXT= 36000) NGRP= 662(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= 2877(MAXA= 36000) NBOND= 2501(MAXB= 36000) NTHETA= 3464(MAXT= 36000) NGRP= 504(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= 3525(MAXA= 36000) NBOND= 2933(MAXB= 36000) NTHETA= 3680(MAXT= 36000) NGRP= 720(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= 2970(MAXA= 36000) NBOND= 2563(MAXB= 36000) NTHETA= 3495(MAXT= 36000) NGRP= 535(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= 3618(MAXA= 36000) NBOND= 2995(MAXB= 36000) NTHETA= 3711(MAXT= 36000) NGRP= 751(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3153(MAXA= 36000) NBOND= 2685(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 596(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3801(MAXA= 36000) NBOND= 3117(MAXB= 36000) NTHETA= 3772(MAXT= 36000) NGRP= 812(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3165(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 3560(MAXT= 36000) NGRP= 600(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= 3813(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 3776(MAXT= 36000) NGRP= 816(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= 3321(MAXA= 36000) NBOND= 2797(MAXB= 36000) NTHETA= 3612(MAXT= 36000) NGRP= 652(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= 3969(MAXA= 36000) NBOND= 3229(MAXB= 36000) NTHETA= 3828(MAXT= 36000) NGRP= 868(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= 3540(MAXA= 36000) NBOND= 2943(MAXB= 36000) NTHETA= 3685(MAXT= 36000) NGRP= 725(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= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(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= 3708(MAXA= 36000) NBOND= 3055(MAXB= 36000) NTHETA= 3741(MAXT= 36000) NGRP= 781(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= 4356(MAXA= 36000) NBOND= 3487(MAXB= 36000) NTHETA= 3957(MAXT= 36000) NGRP= 997(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= 3831(MAXA= 36000) NBOND= 3137(MAXB= 36000) NTHETA= 3782(MAXT= 36000) NGRP= 822(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= 4479(MAXA= 36000) NBOND= 3569(MAXB= 36000) NTHETA= 3998(MAXT= 36000) NGRP= 1038(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= 3858(MAXA= 36000) NBOND= 3155(MAXB= 36000) NTHETA= 3791(MAXT= 36000) NGRP= 831(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= 4506(MAXA= 36000) NBOND= 3587(MAXB= 36000) NTHETA= 4007(MAXT= 36000) NGRP= 1047(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 3882(MAXA= 36000) NBOND= 3171(MAXB= 36000) NTHETA= 3799(MAXT= 36000) NGRP= 839(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= 4530(MAXA= 36000) NBOND= 3603(MAXB= 36000) NTHETA= 4015(MAXT= 36000) NGRP= 1055(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= 3885(MAXA= 36000) NBOND= 3173(MAXB= 36000) NTHETA= 3800(MAXT= 36000) NGRP= 840(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= 4533(MAXA= 36000) NBOND= 3605(MAXB= 36000) NTHETA= 4016(MAXT= 36000) NGRP= 1056(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= 4038(MAXA= 36000) NBOND= 3275(MAXB= 36000) NTHETA= 3851(MAXT= 36000) NGRP= 891(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= 4686(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4067(MAXT= 36000) NGRP= 1107(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= 4167(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 934(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= 4815(MAXA= 36000) NBOND= 3793(MAXB= 36000) NTHETA= 4110(MAXT= 36000) NGRP= 1150(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= 4218(MAXA= 36000) NBOND= 3395(MAXB= 36000) NTHETA= 3911(MAXT= 36000) NGRP= 951(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= 4866(MAXA= 36000) NBOND= 3827(MAXB= 36000) NTHETA= 4127(MAXT= 36000) NGRP= 1167(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= 4407(MAXA= 36000) NBOND= 3521(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1014(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= 5055(MAXA= 36000) NBOND= 3953(MAXB= 36000) NTHETA= 4190(MAXT= 36000) NGRP= 1230(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= 4587(MAXA= 36000) NBOND= 3641(MAXB= 36000) NTHETA= 4034(MAXT= 36000) NGRP= 1074(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= 5235(MAXA= 36000) NBOND= 4073(MAXB= 36000) NTHETA= 4250(MAXT= 36000) NGRP= 1290(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= 4620(MAXA= 36000) NBOND= 3663(MAXB= 36000) NTHETA= 4045(MAXT= 36000) NGRP= 1085(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= 5268(MAXA= 36000) NBOND= 4095(MAXB= 36000) NTHETA= 4261(MAXT= 36000) NGRP= 1301(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= 4749(MAXA= 36000) NBOND= 3749(MAXB= 36000) NTHETA= 4088(MAXT= 36000) NGRP= 1128(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= 5397(MAXA= 36000) NBOND= 4181(MAXB= 36000) NTHETA= 4304(MAXT= 36000) NGRP= 1344(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= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(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= 5415(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 1350(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= 4767(MAXA= 36000) NBOND= 3761(MAXB= 36000) NTHETA= 4094(MAXT= 36000) NGRP= 1134(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= 5415(MAXA= 36000) NBOND= 4193(MAXB= 36000) NTHETA= 4310(MAXT= 36000) NGRP= 1350(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 5421(MAXA= 36000) NBOND= 4197(MAXB= 36000) NTHETA= 4312(MAXT= 36000) NGRP= 1352(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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= 4773(MAXA= 36000) NBOND= 3765(MAXB= 36000) NTHETA= 4096(MAXT= 36000) NGRP= 1136(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 4773 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 16 and name HA ) (resid 16 and name HB2 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 16 and name HA ) (resid 16 and name HB1 ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HN ) (resid 7 and name HB ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HA ) (resid 39 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 47 and name HA2 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 47 and name HA1 ) (resid 48 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HN ) (resid 48 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HN ) (resid 48 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 59 and name HN ) (resid 59 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 77 and name HN ) (resid 77 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 49 and name HB# ) (resid 50 and name HN ) 0.000 0.000 4.550 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 86 and name HA ) (resid 92 and name HA ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 44 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 44 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HA ) (resid 61 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 63 and name HA ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HA ) (resid 85 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 12 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 17 and name HA ) (resid 17 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HA ) (resid 17 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 54 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.280 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 13 and name HD# ) (resid 15 and name HA ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HA ) (resid 25 and name HD1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HA ) (resid 25 and name HD2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HA ) (resid 37 and name HD1 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HA ) (resid 37 and name HD2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HA ) (resid 38 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HA ) (resid 38 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HA ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HB1 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 49 and name HA ) (resid 50 and name HE3 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 54 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HB2 ) (resid 93 and name HA ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 44 and name HA ) (resid 94 and name HB ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 13 and name HE# ) (resid 15 and name HA ) 0.000 0.000 6.660 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 7.770 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.120 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 7.760 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.000 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.380 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.190 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.570 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.300 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.200 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 7.950 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 6.690 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.340 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.710 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.060 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 5.660 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 65 and name HG1# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 85 and name HB ) (resid 85 and name HD1# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.000 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 4.950 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.400 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.470 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 7.840 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB2 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB1 ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG2# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG2# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG1# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG1# ) 0.000 0.000 7.690 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 59 and name HN ) (resid 59 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 75 and name HN ) (resid 75 and name HA ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 77 and name HN ) (resid 77 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 87 and name HN ) (resid 87 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 87 and name HN ) (resid 87 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.250 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 65 and name HG2# ) (resid 66 and name HN ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.500 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.440 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.070 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.620 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.500 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.470 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.320 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.070 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.150 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.710 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 5.730 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 4.840 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 10 and name HG# ) (resid 11 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 7.850 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.740 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 11 and name HB# ) (resid 12 and name HD# ) 0.000 0.000 6.220 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.300 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.630 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 13 and name HD# ) (resid 71 and name HG# ) 0.000 0.000 7.310 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 13 and name HE# ) (resid 71 and name HG# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.400 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.550 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB# ) (resid 22 and name HN ) 0.000 0.000 3.530 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.490 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.110 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 22 and name HA ) (resid 22 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HB# ) (resid 63 and name HB# ) 0.000 0.000 5.130 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.260 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.620 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.790 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.170 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.210 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.210 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.160 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.650 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.770 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.550 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.550 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.330 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 5.860 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.180 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 8.870 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.570 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.520 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.600 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.440 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 36 and name HA ) (resid 37 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 4.820 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.220 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 6.820 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.440 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.350 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 4.760 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 38 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 3.900 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 4.960 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 6.940 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 5.950 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.100 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.410 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.560 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.630 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.000 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 5.120 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 42 and name HA ) (resid 92 and name HB# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.220 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.410 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.070 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.340 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.200 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.410 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 6.950 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.450 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.770 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 7.870 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.420 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.110 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.130 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 8.970 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.490 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.030 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.210 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.050 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 8.290 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 7.710 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.770 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.690 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 48 and name HA ) (resid 48 and name HD# ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 48 and name HG# ) (resid 49 and name HN ) 0.000 0.000 5.160 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 48 and name HD# ) (resid 49 and name HN ) 0.000 0.000 5.290 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.440 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.660 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.510 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 8.880 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.230 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.310 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 4.880 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.760 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.120 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.400 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 6.980 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.390 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.600 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.560 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.010 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.700 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 56 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 3.640 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.360 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.290 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.400 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.410 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 5.140 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.600 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 67 and name HD1 ) (resid 71 and name HG# ) 0.000 0.000 7.470 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 6.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.530 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.490 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.310 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.180 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.300 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG# ) 0.000 0.000 7.140 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 4.990 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.120 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.090 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.840 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 9.790 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.040 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 8.860 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.580 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 76 and name HB# ) (resid 77 and name HN ) 0.000 0.000 4.190 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 5.900 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.460 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 7.820 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 6.960 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.730 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 5.760 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 77 and name HN ) (resid 77 and name HB# ) 0.000 0.000 3.880 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.800 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.630 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.730 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 6.680 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 3 atoms have been selected out of 4773 NOE>assign (resid 84 and name HN ) (resid 84 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 85 and name HN ) (resid 93 and name HB# ) 0.000 0.000 4.620 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HB# ) 0.000 0.000 5.210 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 5.920 SELRPN: 3 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.560 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 2 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 93 and name HA ) (resid 94 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.230 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 1 atoms have been selected out of 4773 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4773 SELRPN: 2 atoms have been selected out of 4773 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at1g16640/9valid/9d/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -9 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -123 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 143 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -103 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4773 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 4773 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4773 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4773 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4773 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3096 atoms have been selected out of 4773 SELRPN: 3096 atoms have been selected out of 4773 SELRPN: 3096 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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 4773 SELRPN: 1677 atoms have been selected out of 4773 SELRPN: 1677 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9288 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 461159 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-7960.099 grad(E)=22.981 E(BOND)=590.221 E(ANGL)=257.788 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1119.633 E(ELEC)=-10758.464 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8046.999 grad(E)=22.212 E(BOND)=595.555 E(ANGL)=265.621 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1111.142 E(ELEC)=-10850.041 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8151.764 grad(E)=22.032 E(BOND)=669.382 E(ANGL)=370.571 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1088.197 E(ELEC)=-11110.638 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8294.979 grad(E)=21.508 E(BOND)=776.460 E(ANGL)=304.867 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1070.428 E(ELEC)=-11277.458 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8356.446 grad(E)=21.664 E(BOND)=975.215 E(ANGL)=265.221 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1051.167 E(ELEC)=-11478.772 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8557.762 grad(E)=21.487 E(BOND)=1010.493 E(ANGL)=267.843 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1053.946 E(ELEC)=-11720.767 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-8689.594 grad(E)=22.349 E(BOND)=1277.918 E(ANGL)=287.396 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1071.869 E(ELEC)=-12157.501 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9016.382 grad(E)=23.756 E(BOND)=1165.811 E(ANGL)=339.164 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1115.411 E(ELEC)=-12467.492 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-9016.718 grad(E)=23.604 E(BOND)=1165.496 E(ANGL)=331.903 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1113.266 E(ELEC)=-12458.107 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9370.279 grad(E)=22.607 E(BOND)=1133.572 E(ANGL)=324.484 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1156.365 E(ELEC)=-12815.423 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9370.530 grad(E)=22.537 E(BOND)=1131.323 E(ANGL)=319.355 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1154.598 E(ELEC)=-12806.529 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9508.496 grad(E)=21.924 E(BOND)=907.543 E(ANGL)=303.397 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1143.622 E(ELEC)=-12693.782 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9516.863 grad(E)=21.535 E(BOND)=938.542 E(ANGL)=284.250 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1145.368 E(ELEC)=-12715.747 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-9579.607 grad(E)=21.299 E(BOND)=861.948 E(ANGL)=268.334 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1142.346 E(ELEC)=-12682.958 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-9596.272 grad(E)=21.473 E(BOND)=815.763 E(ANGL)=272.207 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1140.240 E(ELEC)=-12655.207 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9647.774 grad(E)=21.646 E(BOND)=756.101 E(ANGL)=343.737 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1127.275 E(ELEC)=-12705.611 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-9651.072 grad(E)=21.441 E(BOND)=765.275 E(ANGL)=319.064 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1129.585 E(ELEC)=-12695.720 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-9732.207 grad(E)=21.368 E(BOND)=727.540 E(ANGL)=315.199 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1122.726 E(ELEC)=-12728.395 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-9817.754 grad(E)=21.868 E(BOND)=730.178 E(ANGL)=314.847 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1115.326 E(ELEC)=-12808.829 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10014.328 grad(E)=22.015 E(BOND)=845.544 E(ANGL)=296.289 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1088.221 E(ELEC)=-13075.106 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10019.986 grad(E)=22.293 E(BOND)=885.203 E(ANGL)=307.438 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1086.009 E(ELEC)=-13129.359 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10082.540 grad(E)=22.263 E(BOND)=1187.378 E(ANGL)=316.046 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1057.852 E(ELEC)=-13474.541 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0002 ----------------------- | Etotal =-10139.210 grad(E)=21.349 E(BOND)=1026.966 E(ANGL)=271.097 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1066.114 E(ELEC)=-13334.112 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10177.999 grad(E)=21.248 E(BOND)=973.693 E(ANGL)=269.404 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1063.091 E(ELEC)=-13314.911 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-10206.614 grad(E)=21.430 E(BOND)=909.904 E(ANGL)=274.134 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1058.206 E(ELEC)=-13279.581 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- NBONDS: found 461491 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10249.062 grad(E)=21.860 E(BOND)=869.309 E(ANGL)=323.618 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1068.210 E(ELEC)=-13340.923 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10256.646 grad(E)=21.482 E(BOND)=876.697 E(ANGL)=295.089 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1064.788 E(ELEC)=-13323.944 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-10320.936 grad(E)=21.495 E(BOND)=857.957 E(ANGL)=306.605 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1084.650 E(ELEC)=-13400.872 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-10327.022 grad(E)=21.650 E(BOND)=863.394 E(ANGL)=317.510 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1096.070 E(ELEC)=-13434.718 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10369.551 grad(E)=21.588 E(BOND)=824.612 E(ANGL)=283.777 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1106.682 E(ELEC)=-13415.346 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10376.506 grad(E)=21.307 E(BOND)=832.354 E(ANGL)=277.610 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1103.457 E(ELEC)=-13420.651 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10411.123 grad(E)=21.243 E(BOND)=833.248 E(ANGL)=274.802 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1106.866 E(ELEC)=-13456.762 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0015 ----------------------- | Etotal =-10483.300 grad(E)=21.617 E(BOND)=898.131 E(ANGL)=297.007 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1130.770 E(ELEC)=-13639.931 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10537.249 grad(E)=22.130 E(BOND)=1026.795 E(ANGL)=316.063 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1154.107 E(ELEC)=-13864.939 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10555.303 grad(E)=21.531 E(BOND)=968.011 E(ANGL)=289.611 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1143.526 E(ELEC)=-13787.176 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10661.977 grad(E)=21.270 E(BOND)=911.895 E(ANGL)=277.632 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1162.120 E(ELEC)=-13844.348 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-10703.294 grad(E)=21.480 E(BOND)=901.870 E(ANGL)=282.797 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1192.013 E(ELEC)=-13910.697 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- NBONDS: found 462043 intra-atom interactions --------------- cycle= 38 ------ stepsize= 0.0012 ----------------------- | Etotal =-10587.513 grad(E)=23.639 E(BOND)=967.455 E(ANGL)=458.723 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1264.124 E(ELEC)=-14108.540 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10747.771 grad(E)=21.334 E(BOND)=897.006 E(ANGL)=292.994 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1213.259 E(ELEC)=-13981.753 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10783.173 grad(E)=21.185 E(BOND)=854.390 E(ANGL)=280.599 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1218.598 E(ELEC)=-13967.483 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- 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 4773 X-PLOR> vector do (refx=x) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4773 SELRPN: 0 atoms have been selected out of 4773 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14319 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 462004 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 =-10783.173 grad(E)=21.185 E(BOND)=854.390 E(ANGL)=280.599 | | E(DIHE)=748.932 E(IMPR)=43.093 E(VDW )=1218.598 E(ELEC)=-13967.483 | | E(HARM)=0.000 E(CDIH)=5.264 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-10804.171 grad(E)=20.812 E(BOND)=837.659 E(ANGL)=279.496 | | E(DIHE)=748.883 E(IMPR)=42.966 E(VDW )=1215.854 E(ELEC)=-13967.649 | | E(HARM)=0.000 E(CDIH)=5.229 E(NCS )=0.000 E(NOE )=33.391 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-10977.030 grad(E)=17.594 E(BOND)=700.997 E(ANGL)=270.195 | | E(DIHE)=748.436 E(IMPR)=41.396 E(VDW )=1193.119 E(ELEC)=-13969.146 | | E(HARM)=0.045 E(CDIH)=4.925 E(NCS )=0.000 E(NOE )=33.003 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11419.325 grad(E)=8.107 E(BOND)=391.938 E(ANGL)=239.824 | | E(DIHE)=746.081 E(IMPR)=36.373 E(VDW )=1107.193 E(ELEC)=-13976.843 | | E(HARM)=1.403 E(CDIH)=3.649 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11564.686 grad(E)=5.652 E(BOND)=324.749 E(ANGL)=230.794 | | E(DIHE)=745.429 E(IMPR)=30.819 E(VDW )=1059.506 E(ELEC)=-13989.724 | | E(HARM)=1.819 E(CDIH)=2.949 E(NCS )=0.000 E(NOE )=28.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0003 ----------------------- | Etotal =-11651.446 grad(E)=7.898 E(BOND)=335.012 E(ANGL)=229.245 | | E(DIHE)=744.447 E(IMPR)=24.706 E(VDW )=993.334 E(ELEC)=-14009.786 | | E(HARM)=3.430 E(CDIH)=2.296 E(NCS )=0.000 E(NOE )=25.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11754.332 grad(E)=7.935 E(BOND)=337.779 E(ANGL)=186.401 | | E(DIHE)=743.320 E(IMPR)=130.850 E(VDW )=880.827 E(ELEC)=-14063.935 | | E(HARM)=8.486 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=19.397 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461872 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 8 ------ stepsize= 0.0043 ----------------------- | Etotal =2318.821 grad(E)=95.978 E(BOND)=12240.743 E(ANGL)=2368.608 | | E(DIHE)=737.332 E(IMPR)=473.216 E(VDW )=644.903 E(ELEC)=-14521.174 | | E(HARM)=257.200 E(CDIH)=112.445 E(NCS )=0.000 E(NOE )=5.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 9 ------ stepsize= 0.0004 ----------------------- | Etotal =-11934.949 grad(E)=6.984 E(BOND)=325.339 E(ANGL)=184.016 | | E(DIHE)=740.576 E(IMPR)=122.081 E(VDW )=777.792 E(ELEC)=-14119.952 | | E(HARM)=17.681 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=14.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11934.955 grad(E)=6.946 E(BOND)=324.721 E(ANGL)=183.877 | | E(DIHE)=740.590 E(IMPR)=122.086 E(VDW )=778.271 E(ELEC)=-14119.656 | | E(HARM)=17.619 E(CDIH)=3.406 E(NCS )=0.000 E(NOE )=14.130 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0004 ----------------------- | Etotal =-12072.626 grad(E)=4.633 E(BOND)=308.015 E(ANGL)=215.883 | | E(DIHE)=738.307 E(IMPR)=115.738 E(VDW )=690.245 E(ELEC)=-14187.561 | | E(HARM)=33.117 E(CDIH)=4.311 E(NCS )=0.000 E(NOE )=9.320 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-12072.640 grad(E)=4.583 E(BOND)=307.286 E(ANGL)=215.301 | | E(DIHE)=738.329 E(IMPR)=115.752 E(VDW )=690.996 E(ELEC)=-14186.891 | | E(HARM)=32.930 E(CDIH)=4.300 E(NCS )=0.000 E(NOE )=9.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0004 ----------------------- | Etotal =-12159.396 grad(E)=3.218 E(BOND)=285.493 E(ANGL)=219.088 | | E(DIHE)=736.912 E(IMPR)=110.426 E(VDW )=658.570 E(ELEC)=-14222.694 | | E(HARM)=42.002 E(CDIH)=2.765 E(NCS )=0.000 E(NOE )=8.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-12186.341 grad(E)=4.643 E(BOND)=300.206 E(ANGL)=232.258 | | E(DIHE)=735.626 E(IMPR)=108.201 E(VDW )=632.063 E(ELEC)=-14255.645 | | E(HARM)=51.967 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=7.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0007 ----------------------- | Etotal =-12233.501 grad(E)=6.715 E(BOND)=349.635 E(ANGL)=277.301 | | E(DIHE)=732.049 E(IMPR)=107.644 E(VDW )=576.316 E(ELEC)=-14367.846 | | E(HARM)=82.516 E(CDIH)=2.855 E(NCS )=0.000 E(NOE )=6.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0003 ----------------------- | Etotal =-12259.958 grad(E)=3.871 E(BOND)=299.687 E(ANGL)=254.468 | | E(DIHE)=733.331 E(IMPR)=106.455 E(VDW )=594.717 E(ELEC)=-14326.916 | | E(HARM)=70.188 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=6.315 | | 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= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-12318.959 grad(E)=3.293 E(BOND)=294.233 E(ANGL)=256.208 | | E(DIHE)=731.411 E(IMPR)=107.563 E(VDW )=571.980 E(ELEC)=-14372.157 | | E(HARM)=84.500 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=6.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-12324.013 grad(E)=4.080 E(BOND)=304.135 E(ANGL)=260.435 | | E(DIHE)=730.669 E(IMPR)=108.622 E(VDW )=563.933 E(ELEC)=-14389.743 | | E(HARM)=90.736 E(CDIH)=1.118 E(NCS )=0.000 E(NOE )=6.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461900 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12386.601 grad(E)=4.060 E(BOND)=304.833 E(ANGL)=265.416 | | E(DIHE)=727.872 E(IMPR)=112.656 E(VDW )=535.985 E(ELEC)=-14455.993 | | E(HARM)=114.532 E(CDIH)=1.989 E(NCS )=0.000 E(NOE )=6.107 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12386.627 grad(E)=3.984 E(BOND)=303.977 E(ANGL)=265.047 | | E(DIHE)=727.926 E(IMPR)=112.539 E(VDW )=536.487 E(ELEC)=-14454.675 | | E(HARM)=114.007 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=6.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0006 ----------------------- | Etotal =-12440.362 grad(E)=3.945 E(BOND)=308.882 E(ANGL)=268.561 | | E(DIHE)=725.763 E(IMPR)=113.754 E(VDW )=517.944 E(ELEC)=-14522.323 | | E(HARM)=138.905 E(CDIH)=1.514 E(NCS )=0.000 E(NOE )=6.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-12441.435 grad(E)=3.435 E(BOND)=303.118 E(ANGL)=266.527 | | E(DIHE)=726.018 E(IMPR)=113.428 E(VDW )=519.946 E(ELEC)=-14514.058 | | E(HARM)=135.575 E(CDIH)=1.452 E(NCS )=0.000 E(NOE )=6.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12499.068 grad(E)=2.807 E(BOND)=292.081 E(ANGL)=252.065 | | E(DIHE)=724.433 E(IMPR)=111.436 E(VDW )=516.317 E(ELEC)=-14553.666 | | E(HARM)=149.487 E(CDIH)=1.281 E(NCS )=0.000 E(NOE )=7.499 | | 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= 24 ------ stepsize= 0.0002 ----------------------- | Etotal =-12505.209 grad(E)=3.823 E(BOND)=299.496 E(ANGL)=250.360 | | E(DIHE)=723.749 E(IMPR)=111.044 E(VDW )=515.423 E(ELEC)=-14571.417 | | E(HARM)=156.507 E(CDIH)=1.635 E(NCS )=0.000 E(NOE )=7.994 | | 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= 25 ------ stepsize= 0.0006 ----------------------- | Etotal =-12558.767 grad(E)=4.270 E(BOND)=299.544 E(ANGL)=240.561 | | E(DIHE)=722.295 E(IMPR)=109.377 E(VDW )=519.397 E(ELEC)=-14641.032 | | E(HARM)=180.404 E(CDIH)=0.993 E(NCS )=0.000 E(NOE )=9.692 | | 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= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-12560.181 grad(E)=3.651 E(BOND)=293.843 E(ANGL)=239.832 | | E(DIHE)=722.481 E(IMPR)=109.423 E(VDW )=518.541 E(ELEC)=-14631.412 | | E(HARM)=176.763 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=9.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0005 ----------------------- | Etotal =-12605.682 grad(E)=3.468 E(BOND)=301.089 E(ANGL)=232.686 | | E(DIHE)=720.927 E(IMPR)=108.386 E(VDW )=516.295 E(ELEC)=-14697.945 | | E(HARM)=201.408 E(CDIH)=1.250 E(NCS )=0.000 E(NOE )=10.222 | | 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= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12605.682 grad(E)=3.465 E(BOND)=301.046 E(ANGL)=232.682 | | E(DIHE)=720.929 E(IMPR)=108.386 E(VDW )=516.296 E(ELEC)=-14697.867 | | E(HARM)=201.377 E(CDIH)=1.248 E(NCS )=0.000 E(NOE )=10.221 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0005 ----------------------- | Etotal =-12647.171 grad(E)=3.098 E(BOND)=304.787 E(ANGL)=228.116 | | E(DIHE)=718.850 E(IMPR)=106.861 E(VDW )=512.481 E(ELEC)=-14754.986 | | E(HARM)=225.072 E(CDIH)=1.244 E(NCS )=0.000 E(NOE )=10.403 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-12647.176 grad(E)=3.126 E(BOND)=305.112 E(ANGL)=228.156 | | E(DIHE)=718.829 E(IMPR)=106.852 E(VDW )=512.455 E(ELEC)=-14755.567 | | E(HARM)=225.329 E(CDIH)=1.252 E(NCS )=0.000 E(NOE )=10.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12689.152 grad(E)=2.771 E(BOND)=302.056 E(ANGL)=224.942 | | E(DIHE)=717.899 E(IMPR)=104.089 E(VDW )=515.044 E(ELEC)=-14808.482 | | E(HARM)=243.736 E(CDIH)=1.095 E(NCS )=0.000 E(NOE )=10.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12689.920 grad(E)=3.164 E(BOND)=305.676 E(ANGL)=225.569 | | E(DIHE)=717.759 E(IMPR)=103.768 E(VDW )=515.580 E(ELEC)=-14816.662 | | E(HARM)=246.781 E(CDIH)=1.106 E(NCS )=0.000 E(NOE )=10.503 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12729.397 grad(E)=3.358 E(BOND)=307.527 E(ANGL)=226.085 | | E(DIHE)=716.727 E(IMPR)=99.928 E(VDW )=520.773 E(ELEC)=-14880.914 | | E(HARM)=268.792 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=10.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-12729.641 grad(E)=3.113 E(BOND)=305.342 E(ANGL)=225.314 | | E(DIHE)=716.799 E(IMPR)=100.116 E(VDW )=520.319 E(ELEC)=-14876.239 | | E(HARM)=267.079 E(CDIH)=1.020 E(NCS )=0.000 E(NOE )=10.608 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0006 ----------------------- | Etotal =-12761.142 grad(E)=3.154 E(BOND)=304.067 E(ANGL)=233.778 | | E(DIHE)=715.150 E(IMPR)=98.878 E(VDW )=521.998 E(ELEC)=-14935.177 | | E(HARM)=288.717 E(CDIH)=0.961 E(NCS )=0.000 E(NOE )=10.487 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= -0.0001 ----------------------- | Etotal =-12761.528 grad(E)=2.875 E(BOND)=301.861 E(ANGL)=232.123 | | E(DIHE)=715.308 E(IMPR)=98.914 E(VDW )=521.736 E(ELEC)=-14929.335 | | E(HARM)=286.444 E(CDIH)=0.938 E(NCS )=0.000 E(NOE )=10.483 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0005 ----------------------- | Etotal =-12788.917 grad(E)=2.479 E(BOND)=299.724 E(ANGL)=238.122 | | E(DIHE)=714.330 E(IMPR)=98.583 E(VDW )=521.244 E(ELEC)=-14975.259 | | E(HARM)=303.312 E(CDIH)=0.813 E(NCS )=0.000 E(NOE )=10.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-12789.135 grad(E)=2.655 E(BOND)=301.330 E(ANGL)=239.117 | | E(DIHE)=714.238 E(IMPR)=98.591 E(VDW )=521.266 E(ELEC)=-14979.737 | | E(HARM)=305.041 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=10.199 | | 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 462149 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12823.216 grad(E)=2.566 E(BOND)=301.071 E(ANGL)=233.432 | | E(DIHE)=713.266 E(IMPR)=95.701 E(VDW )=523.561 E(ELEC)=-15017.336 | | E(HARM)=316.377 E(CDIH)=0.686 E(NCS )=0.000 E(NOE )=10.024 | | 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= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-12825.290 grad(E)=3.267 E(BOND)=307.245 E(ANGL)=233.312 | | E(DIHE)=712.972 E(IMPR)=94.898 E(VDW )=524.493 E(ELEC)=-15029.166 | | E(HARM)=320.220 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=9.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14319 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-13145.510 grad(E)=3.250 E(BOND)=307.245 E(ANGL)=233.312 | | E(DIHE)=712.972 E(IMPR)=94.898 E(VDW )=524.493 E(ELEC)=-15029.166 | | E(HARM)=0.000 E(CDIH)=0.741 E(NCS )=0.000 E(NOE )=9.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-13154.209 grad(E)=2.454 E(BOND)=300.895 E(ANGL)=232.302 | | E(DIHE)=712.927 E(IMPR)=94.943 E(VDW )=524.630 E(ELEC)=-15030.553 | | E(HARM)=0.005 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=9.969 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-13164.714 grad(E)=1.890 E(BOND)=295.699 E(ANGL)=230.509 | | E(DIHE)=712.806 E(IMPR)=95.087 E(VDW )=525.042 E(ELEC)=-15034.494 | | E(HARM)=0.067 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=9.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-13175.599 grad(E)=1.503 E(BOND)=292.813 E(ANGL)=225.550 | | E(DIHE)=712.653 E(IMPR)=94.358 E(VDW )=526.025 E(ELEC)=-15037.614 | | E(HARM)=0.109 E(CDIH)=0.641 E(NCS )=0.000 E(NOE )=9.866 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0005 ----------------------- | Etotal =-13184.807 grad(E)=2.431 E(BOND)=297.432 E(ANGL)=217.425 | | E(DIHE)=712.342 E(IMPR)=92.992 E(VDW )=528.175 E(ELEC)=-15044.166 | | E(HARM)=0.337 E(CDIH)=0.815 E(NCS )=0.000 E(NOE )=9.840 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-13211.738 grad(E)=1.901 E(BOND)=294.660 E(ANGL)=204.975 | | E(DIHE)=711.846 E(IMPR)=91.413 E(VDW )=531.615 E(ELEC)=-15058.457 | | E(HARM)=1.080 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=9.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-13215.257 grad(E)=2.595 E(BOND)=299.011 E(ANGL)=202.162 | | E(DIHE)=711.606 E(IMPR)=90.912 E(VDW )=533.541 E(ELEC)=-15065.797 | | E(HARM)=1.692 E(CDIH)=1.555 E(NCS )=0.000 E(NOE )=10.062 | | 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= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-13236.753 grad(E)=2.983 E(BOND)=309.392 E(ANGL)=204.186 | | E(DIHE)=710.577 E(IMPR)=89.533 E(VDW )=537.366 E(ELEC)=-15103.944 | | E(HARM)=4.371 E(CDIH)=1.471 E(NCS )=0.000 E(NOE )=10.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-13238.831 grad(E)=2.225 E(BOND)=302.359 E(ANGL)=201.957 | | E(DIHE)=710.806 E(IMPR)=89.702 E(VDW )=536.400 E(ELEC)=-15095.241 | | E(HARM)=3.614 E(CDIH)=1.361 E(NCS )=0.000 E(NOE )=10.212 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-13259.762 grad(E)=1.981 E(BOND)=304.292 E(ANGL)=205.134 | | E(DIHE)=709.952 E(IMPR)=89.291 E(VDW )=538.126 E(ELEC)=-15123.267 | | E(HARM)=5.565 E(CDIH)=1.011 E(NCS )=0.000 E(NOE )=10.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =-13260.755 grad(E)=2.439 E(BOND)=308.424 E(ANGL)=206.713 | | E(DIHE)=709.724 E(IMPR)=89.233 E(VDW )=538.660 E(ELEC)=-15130.848 | | E(HARM)=6.202 E(CDIH)=1.010 E(NCS )=0.000 E(NOE )=10.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-13289.180 grad(E)=2.180 E(BOND)=306.974 E(ANGL)=206.677 | | E(DIHE)=708.640 E(IMPR)=89.902 E(VDW )=542.949 E(ELEC)=-15164.825 | | E(HARM)=9.797 E(CDIH)=0.955 E(NCS )=0.000 E(NOE )=9.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-13292.065 grad(E)=2.948 E(BOND)=313.630 E(ANGL)=208.041 | | E(DIHE)=708.173 E(IMPR)=90.306 E(VDW )=544.993 E(ELEC)=-15179.583 | | E(HARM)=11.720 E(CDIH)=1.035 E(NCS )=0.000 E(NOE )=9.620 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-13332.036 grad(E)=2.482 E(BOND)=308.937 E(ANGL)=212.162 | | E(DIHE)=706.162 E(IMPR)=90.126 E(VDW )=553.276 E(ELEC)=-15232.825 | | E(HARM)=19.866 E(CDIH)=1.236 E(NCS )=0.000 E(NOE )=9.024 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-13335.246 grad(E)=3.245 E(BOND)=315.112 E(ANGL)=216.257 | | E(DIHE)=705.413 E(IMPR)=90.217 E(VDW )=556.723 E(ELEC)=-15252.892 | | E(HARM)=23.652 E(CDIH)=1.432 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-13372.419 grad(E)=3.317 E(BOND)=314.271 E(ANGL)=228.871 | | E(DIHE)=702.617 E(IMPR)=91.127 E(VDW )=572.415 E(ELEC)=-15332.825 | | E(HARM)=41.468 E(CDIH)=1.436 E(NCS )=0.000 E(NOE )=8.201 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-13373.215 grad(E)=2.886 E(BOND)=310.532 E(ANGL)=226.200 | | E(DIHE)=702.967 E(IMPR)=90.939 E(VDW )=570.282 E(ELEC)=-15322.693 | | E(HARM)=38.886 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=8.266 | | 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= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13407.658 grad(E)=2.263 E(BOND)=309.009 E(ANGL)=227.631 | | E(DIHE)=701.242 E(IMPR)=91.205 E(VDW )=579.962 E(ELEC)=-15379.193 | | E(HARM)=53.141 E(CDIH)=1.453 E(NCS )=0.000 E(NOE )=7.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-13408.734 grad(E)=2.623 E(BOND)=313.174 E(ANGL)=229.008 | | E(DIHE)=700.880 E(IMPR)=91.345 E(VDW )=582.174 E(ELEC)=-15391.183 | | E(HARM)=56.508 E(CDIH)=1.526 E(NCS )=0.000 E(NOE )=7.833 | | 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= 20 ------ stepsize= 0.0006 ----------------------- | Etotal =-13427.288 grad(E)=3.206 E(BOND)=325.479 E(ANGL)=228.885 | | E(DIHE)=699.150 E(IMPR)=92.028 E(VDW )=591.800 E(ELEC)=-15446.670 | | E(HARM)=72.712 E(CDIH)=1.501 E(NCS )=0.000 E(NOE )=7.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0002 ----------------------- | Etotal =-13429.827 grad(E)=2.350 E(BOND)=316.507 E(ANGL)=227.907 | | E(DIHE)=699.591 E(IMPR)=91.785 E(VDW )=589.208 E(ELEC)=-15432.342 | | E(HARM)=68.280 E(CDIH)=1.418 E(NCS )=0.000 E(NOE )=7.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-13452.154 grad(E)=2.061 E(BOND)=316.662 E(ANGL)=223.791 | | E(DIHE)=698.519 E(IMPR)=91.090 E(VDW )=595.819 E(ELEC)=-15465.159 | | E(HARM)=77.937 E(CDIH)=1.192 E(NCS )=0.000 E(NOE )=7.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-13455.253 grad(E)=2.794 E(BOND)=323.313 E(ANGL)=223.022 | | E(DIHE)=697.951 E(IMPR)=90.829 E(VDW )=599.535 E(ELEC)=-15482.807 | | E(HARM)=83.503 E(CDIH)=1.293 E(NCS )=0.000 E(NOE )=8.108 | | 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= 24 ------ stepsize= 0.0005 ----------------------- | Etotal =-13488.396 grad(E)=2.299 E(BOND)=318.366 E(ANGL)=218.590 | | E(DIHE)=696.617 E(IMPR)=90.083 E(VDW )=611.189 E(ELEC)=-15534.099 | | E(HARM)=100.479 E(CDIH)=1.874 E(NCS )=0.000 E(NOE )=8.505 | | 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 462428 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-13491.843 grad(E)=3.003 E(BOND)=323.346 E(ANGL)=219.165 | | E(DIHE)=696.031 E(IMPR)=89.968 E(VDW )=616.691 E(ELEC)=-15557.034 | | E(HARM)=108.772 E(CDIH)=2.497 E(NCS )=0.000 E(NOE )=8.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-13518.284 grad(E)=3.320 E(BOND)=319.411 E(ANGL)=218.767 | | E(DIHE)=693.988 E(IMPR)=90.719 E(VDW )=635.519 E(ELEC)=-15626.416 | | E(HARM)=137.912 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=9.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0001 ----------------------- | Etotal =-13520.482 grad(E)=2.550 E(BOND)=314.597 E(ANGL)=217.358 | | E(DIHE)=694.424 E(IMPR)=90.429 E(VDW )=631.243 E(ELEC)=-15611.257 | | E(HARM)=131.158 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=9.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0005 ----------------------- | Etotal =-13546.357 grad(E)=1.944 E(BOND)=309.984 E(ANGL)=217.227 | | E(DIHE)=693.012 E(IMPR)=90.421 E(VDW )=639.679 E(ELEC)=-15655.683 | | E(HARM)=147.908 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=9.241 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-13548.182 grad(E)=2.428 E(BOND)=313.734 E(ANGL)=218.234 | | E(DIHE)=692.531 E(IMPR)=90.522 E(VDW )=642.757 E(ELEC)=-15671.118 | | E(HARM)=154.053 E(CDIH)=1.812 E(NCS )=0.000 E(NOE )=9.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13570.732 grad(E)=2.806 E(BOND)=325.231 E(ANGL)=217.324 | | E(DIHE)=690.896 E(IMPR)=91.597 E(VDW )=651.475 E(ELEC)=-15734.278 | | E(HARM)=176.134 E(CDIH)=1.598 E(NCS )=0.000 E(NOE )=9.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13570.969 grad(E)=2.546 E(BOND)=322.359 E(ANGL)=217.096 | | E(DIHE)=691.045 E(IMPR)=91.472 E(VDW )=650.622 E(ELEC)=-15728.404 | | E(HARM)=173.992 E(CDIH)=1.561 E(NCS )=0.000 E(NOE )=9.287 | | 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= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13597.643 grad(E)=2.167 E(BOND)=328.058 E(ANGL)=215.111 | | E(DIHE)=689.085 E(IMPR)=91.304 E(VDW )=657.143 E(ELEC)=-15784.574 | | E(HARM)=195.138 E(CDIH)=1.813 E(NCS )=0.000 E(NOE )=9.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13598.466 grad(E)=2.549 E(BOND)=332.651 E(ANGL)=215.593 | | E(DIHE)=688.683 E(IMPR)=91.331 E(VDW )=658.638 E(ELEC)=-15796.418 | | E(HARM)=199.824 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=9.291 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-13625.706 grad(E)=2.469 E(BOND)=333.877 E(ANGL)=219.768 | | E(DIHE)=685.822 E(IMPR)=92.392 E(VDW )=666.981 E(ELEC)=-15862.905 | | E(HARM)=227.353 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=9.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-13625.711 grad(E)=2.434 E(BOND)=333.580 E(ANGL)=219.627 | | E(DIHE)=685.862 E(IMPR)=92.372 E(VDW )=666.848 E(ELEC)=-15861.937 | | E(HARM)=226.934 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=9.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13644.374 grad(E)=2.614 E(BOND)=331.284 E(ANGL)=227.218 | | E(DIHE)=683.848 E(IMPR)=92.968 E(VDW )=676.667 E(ELEC)=-15919.635 | | E(HARM)=252.662 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=9.239 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-13645.601 grad(E)=2.063 E(BOND)=327.904 E(ANGL)=225.005 | | E(DIHE)=684.241 E(IMPR)=92.790 E(VDW )=674.576 E(ELEC)=-15908.096 | | E(HARM)=247.346 E(CDIH)=1.391 E(NCS )=0.000 E(NOE )=9.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13662.870 grad(E)=1.737 E(BOND)=321.199 E(ANGL)=228.376 | | E(DIHE)=682.822 E(IMPR)=93.162 E(VDW )=677.645 E(ELEC)=-15938.237 | | E(HARM)=261.703 E(CDIH)=1.355 E(NCS )=0.000 E(NOE )=9.104 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-13663.770 grad(E)=2.127 E(BOND)=322.345 E(ANGL)=229.924 | | E(DIHE)=682.421 E(IMPR)=93.312 E(VDW )=678.643 E(ELEC)=-15946.918 | | E(HARM)=265.978 E(CDIH)=1.446 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 462985 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13683.343 grad(E)=2.063 E(BOND)=319.859 E(ANGL)=236.151 | | E(DIHE)=680.436 E(IMPR)=93.852 E(VDW )=678.581 E(ELEC)=-15987.472 | | E(HARM)=284.256 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=9.006 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4773 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.54904 11.02473 -15.80156 velocity [A/ps] : 0.00426 -0.00805 -0.01317 ang. mom. [amu A/ps] : -44817.48649 122372.70450 150765.87887 kin. ener. [Kcal/mol] : 0.07309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.54904 11.02473 -15.80156 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)=-12556.392 E(kin)=1411.207 temperature=99.190 | | Etotal =-13967.599 grad(E)=2.100 E(BOND)=319.859 E(ANGL)=236.151 | | E(DIHE)=680.436 E(IMPR)=93.852 E(VDW )=678.581 E(ELEC)=-15987.472 | | E(HARM)=0.000 E(CDIH)=1.987 E(NCS )=0.000 E(NOE )=9.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11264.205 E(kin)=1262.174 temperature=88.715 | | Etotal =-12526.379 grad(E)=16.435 E(BOND)=745.897 E(ANGL)=554.138 | | E(DIHE)=673.862 E(IMPR)=115.741 E(VDW )=617.813 E(ELEC)=-15730.170 | | E(HARM)=479.945 E(CDIH)=3.960 E(NCS )=0.000 E(NOE )=12.435 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11749.283 E(kin)=1215.133 temperature=85.409 | | Etotal =-12964.416 grad(E)=13.621 E(BOND)=595.501 E(ANGL)=458.769 | | E(DIHE)=676.860 E(IMPR)=104.568 E(VDW )=682.947 E(ELEC)=-15861.430 | | E(HARM)=364.147 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=11.497 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=407.680 E(kin)=143.312 temperature=10.073 | | Etotal =333.006 grad(E)=2.401 E(BOND)=78.233 E(ANGL)=72.571 | | E(DIHE)=1.636 E(IMPR)=4.793 E(VDW )=46.504 E(ELEC)=105.497 | | E(HARM)=165.031 E(CDIH)=0.771 E(NCS )=0.000 E(NOE )=1.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11399.177 E(kin)=1425.202 temperature=100.174 | | Etotal =-12824.378 grad(E)=15.818 E(BOND)=599.984 E(ANGL)=556.754 | | E(DIHE)=675.237 E(IMPR)=117.434 E(VDW )=747.600 E(ELEC)=-15990.704 | | E(HARM)=451.817 E(CDIH)=3.155 E(NCS )=0.000 E(NOE )=14.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11299.023 E(kin)=1451.055 temperature=101.991 | | Etotal =-12750.078 grad(E)=14.920 E(BOND)=637.375 E(ANGL)=523.074 | | E(DIHE)=674.285 E(IMPR)=117.158 E(VDW )=692.894 E(ELEC)=-15908.194 | | E(HARM)=497.374 E(CDIH)=2.948 E(NCS )=0.000 E(NOE )=13.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.974 E(kin)=101.149 temperature=7.109 | | Etotal =113.917 grad(E)=1.560 E(BOND)=67.122 E(ANGL)=53.205 | | E(DIHE)=1.354 E(IMPR)=2.352 E(VDW )=29.558 E(ELEC)=69.855 | | E(HARM)=30.644 E(CDIH)=0.811 E(NCS )=0.000 E(NOE )=2.512 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-11524.153 E(kin)=1333.094 temperature=93.700 | | Etotal =-12857.247 grad(E)=14.271 E(BOND)=616.438 E(ANGL)=490.921 | | E(DIHE)=675.572 E(IMPR)=110.863 E(VDW )=687.921 E(ELEC)=-15884.812 | | E(HARM)=430.760 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=12.252 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=367.538 E(kin)=171.171 temperature=12.031 | | Etotal =270.961 grad(E)=2.126 E(BOND)=75.837 E(ANGL)=71.291 | | E(DIHE)=1.978 E(IMPR)=7.341 E(VDW )=39.280 E(ELEC)=92.474 | | E(HARM)=136.105 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=2.332 | | 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 463806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463780 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11406.784 E(kin)=1490.282 temperature=104.748 | | Etotal =-12897.065 grad(E)=13.792 E(BOND)=606.653 E(ANGL)=452.952 | | E(DIHE)=679.039 E(IMPR)=119.662 E(VDW )=675.735 E(ELEC)=-15881.313 | | E(HARM)=431.259 E(CDIH)=3.047 E(NCS )=0.000 E(NOE )=15.901 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11402.942 E(kin)=1425.979 temperature=100.228 | | Etotal =-12828.921 grad(E)=14.584 E(BOND)=627.296 E(ANGL)=499.036 | | E(DIHE)=678.269 E(IMPR)=115.799 E(VDW )=714.717 E(ELEC)=-15921.892 | | E(HARM)=442.773 E(CDIH)=3.418 E(NCS )=0.000 E(NOE )=11.663 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.902 E(kin)=82.609 temperature=5.806 | | Etotal =79.543 grad(E)=1.282 E(BOND)=63.290 E(ANGL)=39.945 | | E(DIHE)=2.466 E(IMPR)=2.455 E(VDW )=28.889 E(ELEC)=38.807 | | E(HARM)=5.510 E(CDIH)=0.593 E(NCS )=0.000 E(NOE )=2.367 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11483.750 E(kin)=1364.056 temperature=95.876 | | Etotal =-12847.805 grad(E)=14.375 E(BOND)=620.058 E(ANGL)=493.626 | | E(DIHE)=676.471 E(IMPR)=112.508 E(VDW )=696.853 E(ELEC)=-15897.172 | | E(HARM)=434.764 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=12.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=305.576 E(kin)=154.029 temperature=10.826 | | Etotal =226.349 grad(E)=1.893 E(BOND)=72.080 E(ANGL)=62.728 | | E(DIHE)=2.500 E(IMPR)=6.584 E(VDW )=38.293 E(ELEC)=80.675 | | E(HARM)=111.319 E(CDIH)=0.786 E(NCS )=0.000 E(NOE )=2.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11433.582 E(kin)=1354.628 temperature=95.213 | | Etotal =-12788.210 grad(E)=15.090 E(BOND)=635.200 E(ANGL)=513.606 | | E(DIHE)=682.419 E(IMPR)=110.296 E(VDW )=697.535 E(ELEC)=-15862.552 | | E(HARM)=421.580 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=10.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11438.823 E(kin)=1425.883 temperature=100.222 | | Etotal =-12864.706 grad(E)=14.511 E(BOND)=611.024 E(ANGL)=488.041 | | E(DIHE)=683.639 E(IMPR)=115.508 E(VDW )=678.938 E(ELEC)=-15886.265 | | E(HARM)=428.691 E(CDIH)=3.271 E(NCS )=0.000 E(NOE )=12.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.704 E(kin)=63.311 temperature=4.450 | | Etotal =60.694 grad(E)=0.846 E(BOND)=47.193 E(ANGL)=25.486 | | E(DIHE)=1.497 E(IMPR)=2.449 E(VDW )=7.003 E(ELEC)=24.329 | | E(HARM)=4.124 E(CDIH)=0.824 E(NCS )=0.000 E(NOE )=1.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11472.518 E(kin)=1379.512 temperature=96.962 | | Etotal =-12852.030 grad(E)=14.409 E(BOND)=617.799 E(ANGL)=492.230 | | E(DIHE)=678.263 E(IMPR)=113.258 E(VDW )=692.374 E(ELEC)=-15894.445 | | E(HARM)=433.246 E(CDIH)=3.091 E(NCS )=0.000 E(NOE )=12.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=265.482 E(kin)=139.687 temperature=9.818 | | Etotal =198.494 grad(E)=1.694 E(BOND)=66.849 E(ANGL)=55.851 | | E(DIHE)=3.858 E(IMPR)=5.975 E(VDW )=34.238 E(ELEC)=71.075 | | E(HARM)=96.463 E(CDIH)=0.802 E(NCS )=0.000 E(NOE )=2.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.54857 11.02613 -15.80095 velocity [A/ps] : 0.00554 0.01350 -0.01099 ang. mom. [amu A/ps] : -81935.89727 -82221.80378 150191.82487 kin. ener. [Kcal/mol] : 0.09514 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.54857 11.02613 -15.80095 velocity [A/ps] : 0.03332 0.00964 0.01107 ang. mom. [amu A/ps] :-276000.67477 22663.32796 -56071.77838 kin. ener. [Kcal/mol] : 0.37811 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.54857 11.02613 -15.80095 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)=-10390.152 E(kin)=2819.637 temperature=198.185 | | Etotal =-13209.790 grad(E)=14.806 E(BOND)=635.200 E(ANGL)=513.606 | | E(DIHE)=682.419 E(IMPR)=110.296 E(VDW )=697.535 E(ELEC)=-15862.552 | | E(HARM)=0.000 E(CDIH)=3.351 E(NCS )=0.000 E(NOE )=10.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 463989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464128 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8490.750 E(kin)=2703.410 temperature=190.016 | | Etotal =-11194.160 grad(E)=23.863 E(BOND)=1220.417 E(ANGL)=888.610 | | E(DIHE)=679.204 E(IMPR)=138.828 E(VDW )=608.849 E(ELEC)=-15574.279 | | E(HARM)=822.804 E(CDIH)=4.480 E(NCS )=0.000 E(NOE )=16.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9236.908 E(kin)=2536.221 temperature=178.264 | | Etotal =-11773.128 grad(E)=21.607 E(BOND)=1026.740 E(ANGL)=773.477 | | E(DIHE)=681.041 E(IMPR)=121.802 E(VDW )=712.594 E(ELEC)=-15767.792 | | E(HARM)=660.769 E(CDIH)=4.763 E(NCS )=0.000 E(NOE )=13.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=608.765 E(kin)=173.340 temperature=12.184 | | Etotal =505.462 grad(E)=1.829 E(BOND)=101.526 E(ANGL)=89.409 | | E(DIHE)=2.856 E(IMPR)=9.818 E(VDW )=63.854 E(ELEC)=127.918 | | E(HARM)=284.808 E(CDIH)=1.334 E(NCS )=0.000 E(NOE )=2.025 | | 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 464378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8605.759 E(kin)=2832.874 temperature=199.115 | | Etotal =-11438.633 grad(E)=23.717 E(BOND)=1121.906 E(ANGL)=900.135 | | E(DIHE)=669.440 E(IMPR)=127.331 E(VDW )=775.065 E(ELEC)=-15818.440 | | E(HARM)=760.899 E(CDIH)=5.018 E(NCS )=0.000 E(NOE )=20.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8527.275 E(kin)=2868.518 temperature=201.621 | | Etotal =-11395.793 grad(E)=23.113 E(BOND)=1126.879 E(ANGL)=856.347 | | E(DIHE)=672.498 E(IMPR)=128.827 E(VDW )=694.489 E(ELEC)=-15686.411 | | E(HARM)=791.205 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=15.714 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.232 E(kin)=84.008 temperature=5.905 | | Etotal =92.508 grad(E)=0.884 E(BOND)=62.892 E(ANGL)=48.382 | | E(DIHE)=5.246 E(IMPR)=4.530 E(VDW )=51.287 E(ELEC)=77.547 | | E(HARM)=16.874 E(CDIH)=1.025 E(NCS )=0.000 E(NOE )=2.852 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8882.091 E(kin)=2702.369 temperature=189.943 | | Etotal =-11584.461 grad(E)=22.360 E(BOND)=1076.810 E(ANGL)=814.912 | | E(DIHE)=676.770 E(IMPR)=125.314 E(VDW )=703.542 E(ELEC)=-15727.102 | | E(HARM)=725.987 E(CDIH)=4.711 E(NCS )=0.000 E(NOE )=14.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=558.571 E(kin)=214.843 temperature=15.101 | | Etotal =409.415 grad(E)=1.622 E(BOND)=98.175 E(ANGL)=82.972 | | E(DIHE)=6.007 E(IMPR)=8.414 E(VDW )=58.615 E(ELEC)=113.331 | | E(HARM)=212.023 E(CDIH)=1.190 E(NCS )=0.000 E(NOE )=2.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8556.848 E(kin)=2855.134 temperature=200.680 | | Etotal =-11411.982 grad(E)=22.890 E(BOND)=1095.331 E(ANGL)=840.132 | | E(DIHE)=669.050 E(IMPR)=134.703 E(VDW )=701.171 E(ELEC)=-15656.875 | | E(HARM)=780.361 E(CDIH)=7.904 E(NCS )=0.000 E(NOE )=16.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8594.294 E(kin)=2837.428 temperature=199.436 | | Etotal =-11431.722 grad(E)=22.941 E(BOND)=1113.757 E(ANGL)=844.001 | | E(DIHE)=664.416 E(IMPR)=128.042 E(VDW )=739.864 E(ELEC)=-15727.258 | | E(HARM)=785.152 E(CDIH)=5.000 E(NCS )=0.000 E(NOE )=15.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.675 E(kin)=71.995 temperature=5.060 | | Etotal =74.054 grad(E)=0.770 E(BOND)=60.893 E(ANGL)=35.790 | | E(DIHE)=5.880 E(IMPR)=4.688 E(VDW )=23.670 E(ELEC)=40.885 | | E(HARM)=17.629 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=3.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8786.159 E(kin)=2747.389 temperature=193.107 | | Etotal =-11533.548 grad(E)=22.554 E(BOND)=1089.126 E(ANGL)=824.608 | | E(DIHE)=672.652 E(IMPR)=126.223 E(VDW )=715.649 E(ELEC)=-15727.154 | | E(HARM)=745.709 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=14.832 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=476.003 E(kin)=191.188 temperature=13.438 | | Etotal =344.614 grad(E)=1.424 E(BOND)=89.246 E(ANGL)=72.142 | | E(DIHE)=8.336 E(IMPR)=7.495 E(VDW )=52.635 E(ELEC)=95.498 | | E(HARM)=175.643 E(CDIH)=1.410 E(NCS )=0.000 E(NOE )=3.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 463989 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8648.839 E(kin)=2921.195 temperature=205.323 | | Etotal =-11570.034 grad(E)=22.262 E(BOND)=1059.975 E(ANGL)=787.036 | | E(DIHE)=681.962 E(IMPR)=127.332 E(VDW )=747.203 E(ELEC)=-15710.419 | | E(HARM)=717.935 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=13.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8578.996 E(kin)=2862.635 temperature=201.207 | | Etotal =-11441.631 grad(E)=22.949 E(BOND)=1107.407 E(ANGL)=831.873 | | E(DIHE)=673.627 E(IMPR)=132.170 E(VDW )=695.921 E(ELEC)=-15666.099 | | E(HARM)=762.092 E(CDIH)=5.348 E(NCS )=0.000 E(NOE )=16.030 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.466 E(kin)=50.874 temperature=3.576 | | Etotal =63.632 grad(E)=0.519 E(BOND)=50.922 E(ANGL)=26.790 | | E(DIHE)=5.704 E(IMPR)=2.474 E(VDW )=28.100 E(ELEC)=42.923 | | E(HARM)=29.489 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=2.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8734.368 E(kin)=2776.201 temperature=195.132 | | Etotal =-11510.569 grad(E)=22.653 E(BOND)=1093.696 E(ANGL)=826.424 | | E(DIHE)=672.896 E(IMPR)=127.710 E(VDW )=710.717 E(ELEC)=-15711.890 | | E(HARM)=749.805 E(CDIH)=4.942 E(NCS )=0.000 E(NOE )=15.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=422.135 E(kin)=174.792 temperature=12.286 | | Etotal =302.763 grad(E)=1.272 E(BOND)=81.760 E(ANGL)=63.974 | | E(DIHE)=7.774 E(IMPR)=7.092 E(VDW )=48.458 E(ELEC)=89.439 | | E(HARM)=152.989 E(CDIH)=1.447 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.55101 11.02992 -15.80240 velocity [A/ps] : 0.01632 0.01625 -0.00801 ang. mom. [amu A/ps] : 214281.42711 -17001.24456 91896.77310 kin. ener. [Kcal/mol] : 0.16961 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.55101 11.02992 -15.80240 velocity [A/ps] : -0.00273 0.00715 -0.02585 ang. mom. [amu A/ps] :-172968.25142 -31498.27705 211872.14074 kin. ener. [Kcal/mol] : 0.20727 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.55101 11.02992 -15.80240 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)=-7923.983 E(kin)=4363.985 temperature=306.733 | | Etotal =-12287.969 grad(E)=21.810 E(BOND)=1059.975 E(ANGL)=787.036 | | E(DIHE)=681.962 E(IMPR)=127.332 E(VDW )=747.203 E(ELEC)=-15710.419 | | E(HARM)=0.000 E(CDIH)=4.994 E(NCS )=0.000 E(NOE )=13.949 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463821 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5641.760 E(kin)=4121.731 temperature=289.706 | | Etotal =-9763.491 grad(E)=29.149 E(BOND)=1671.978 E(ANGL)=1217.007 | | E(DIHE)=679.311 E(IMPR)=151.764 E(VDW )=627.485 E(ELEC)=-15324.587 | | E(HARM)=1185.049 E(CDIH)=11.927 E(NCS )=0.000 E(NOE )=16.576 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6592.029 E(kin)=3891.793 temperature=273.544 | | Etotal =-10483.823 grad(E)=27.151 E(BOND)=1473.136 E(ANGL)=1084.554 | | E(DIHE)=679.211 E(IMPR)=135.984 E(VDW )=712.312 E(ELEC)=-15538.166 | | E(HARM)=941.449 E(CDIH)=6.077 E(NCS )=0.000 E(NOE )=21.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=762.738 E(kin)=199.440 temperature=14.018 | | Etotal =665.247 grad(E)=1.566 E(BOND)=126.001 E(ANGL)=101.796 | | E(DIHE)=1.630 E(IMPR)=7.404 E(VDW )=77.608 E(ELEC)=157.643 | | E(HARM)=399.783 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=4.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464500 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464615 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5729.405 E(kin)=4256.388 temperature=299.171 | | Etotal =-9985.793 grad(E)=29.453 E(BOND)=1627.916 E(ANGL)=1242.679 | | E(DIHE)=675.785 E(IMPR)=147.032 E(VDW )=789.233 E(ELEC)=-15593.155 | | E(HARM)=1095.448 E(CDIH)=7.570 E(NCS )=0.000 E(NOE )=21.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5648.119 E(kin)=4287.853 temperature=301.382 | | Etotal =-9935.973 grad(E)=28.745 E(BOND)=1613.543 E(ANGL)=1177.911 | | E(DIHE)=674.236 E(IMPR)=145.255 E(VDW )=726.823 E(ELEC)=-15437.045 | | E(HARM)=1138.298 E(CDIH)=7.095 E(NCS )=0.000 E(NOE )=17.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.217 E(kin)=84.170 temperature=5.916 | | Etotal =92.901 grad(E)=0.714 E(BOND)=73.274 E(ANGL)=43.895 | | E(DIHE)=3.762 E(IMPR)=9.143 E(VDW )=42.887 E(ELEC)=71.161 | | E(HARM)=20.879 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=3.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6120.074 E(kin)=4089.823 temperature=287.463 | | Etotal =-10209.898 grad(E)=27.948 E(BOND)=1543.340 E(ANGL)=1131.233 | | E(DIHE)=676.724 E(IMPR)=140.619 E(VDW )=719.567 E(ELEC)=-15487.605 | | E(HARM)=1039.874 E(CDIH)=6.586 E(NCS )=0.000 E(NOE )=19.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=717.039 E(kin)=250.292 temperature=17.592 | | Etotal =548.294 grad(E)=1.455 E(BOND)=124.704 E(ANGL)=91.233 | | E(DIHE)=3.820 E(IMPR)=9.524 E(VDW )=63.117 E(ELEC)=132.340 | | E(HARM)=299.698 E(CDIH)=3.054 E(NCS )=0.000 E(NOE )=4.200 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464122 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5692.266 E(kin)=4232.262 temperature=297.475 | | Etotal =-9924.529 grad(E)=28.673 E(BOND)=1622.921 E(ANGL)=1189.472 | | E(DIHE)=678.236 E(IMPR)=148.614 E(VDW )=660.927 E(ELEC)=-15363.476 | | E(HARM)=1102.395 E(CDIH)=10.099 E(NCS )=0.000 E(NOE )=26.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5729.162 E(kin)=4259.671 temperature=299.401 | | Etotal =-9988.832 grad(E)=28.600 E(BOND)=1603.576 E(ANGL)=1163.429 | | E(DIHE)=676.359 E(IMPR)=139.547 E(VDW )=744.737 E(ELEC)=-15426.797 | | E(HARM)=1083.605 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=21.204 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.155 E(kin)=69.962 temperature=4.917 | | Etotal =72.568 grad(E)=0.583 E(BOND)=66.634 E(ANGL)=41.992 | | E(DIHE)=3.022 E(IMPR)=7.791 E(VDW )=40.725 E(ELEC)=73.191 | | E(HARM)=10.075 E(CDIH)=1.683 E(NCS )=0.000 E(NOE )=2.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5989.770 E(kin)=4146.439 temperature=291.443 | | Etotal =-10136.209 grad(E)=28.165 E(BOND)=1563.419 E(ANGL)=1141.965 | | E(DIHE)=676.602 E(IMPR)=140.262 E(VDW )=727.957 E(ELEC)=-15467.336 | | E(HARM)=1054.451 E(CDIH)=6.226 E(NCS )=0.000 E(NOE )=20.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=613.910 E(kin)=223.174 temperature=15.686 | | Etotal =461.555 grad(E)=1.272 E(BOND)=112.489 E(ANGL)=79.794 | | E(DIHE)=3.578 E(IMPR)=8.997 E(VDW )=57.875 E(ELEC)=119.513 | | E(HARM)=245.638 E(CDIH)=2.724 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 463936 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464035 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464267 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5814.973 E(kin)=4409.669 temperature=309.944 | | Etotal =-10224.642 grad(E)=27.308 E(BOND)=1449.102 E(ANGL)=1110.460 | | E(DIHE)=679.722 E(IMPR)=150.277 E(VDW )=762.862 E(ELEC)=-15445.261 | | E(HARM)=1040.316 E(CDIH)=9.196 E(NCS )=0.000 E(NOE )=18.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5722.096 E(kin)=4292.039 temperature=301.676 | | Etotal =-10014.134 grad(E)=28.583 E(BOND)=1591.957 E(ANGL)=1166.138 | | E(DIHE)=679.181 E(IMPR)=152.184 E(VDW )=714.129 E(ELEC)=-15435.185 | | E(HARM)=1091.775 E(CDIH)=6.913 E(NCS )=0.000 E(NOE )=18.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.651 E(kin)=58.479 temperature=4.110 | | Etotal =76.513 grad(E)=0.514 E(BOND)=69.147 E(ANGL)=37.470 | | E(DIHE)=3.740 E(IMPR)=2.141 E(VDW )=36.595 E(ELEC)=75.905 | | E(HARM)=32.117 E(CDIH)=1.960 E(NCS )=0.000 E(NOE )=4.997 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5922.851 E(kin)=4182.839 temperature=294.001 | | Etotal =-10105.690 grad(E)=28.270 E(BOND)=1570.553 E(ANGL)=1148.008 | | E(DIHE)=677.247 E(IMPR)=143.242 E(VDW )=724.500 E(ELEC)=-15459.298 | | E(HARM)=1063.782 E(CDIH)=6.398 E(NCS )=0.000 E(NOE )=19.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=544.441 E(kin)=205.389 temperature=14.436 | | Etotal =405.009 grad(E)=1.146 E(BOND)=104.107 E(ANGL)=72.360 | | E(DIHE)=3.787 E(IMPR)=9.408 E(VDW )=53.691 E(ELEC)=111.116 | | E(HARM)=213.945 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=4.202 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.54354 11.03287 -15.80631 velocity [A/ps] : -0.01010 -0.01635 -0.03964 ang. mom. [amu A/ps] : 19121.38723-109542.35863 18582.85418 kin. ener. [Kcal/mol] : 0.55354 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.54354 11.03287 -15.80631 velocity [A/ps] : 0.02945 0.00597 0.02222 ang. mom. [amu A/ps] : 53633.06412 22364.27944-227520.79349 kin. ener. [Kcal/mol] : 0.39845 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.54354 11.03287 -15.80631 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)=-5653.304 E(kin)=5611.653 temperature=394.429 | | Etotal =-11264.958 grad(E)=26.828 E(BOND)=1449.102 E(ANGL)=1110.460 | | E(DIHE)=679.722 E(IMPR)=150.277 E(VDW )=762.862 E(ELEC)=-15445.261 | | E(HARM)=0.000 E(CDIH)=9.196 E(NCS )=0.000 E(NOE )=18.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464515 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464875 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2748.309 E(kin)=5609.035 temperature=394.245 | | Etotal =-8357.344 grad(E)=33.116 E(BOND)=2088.546 E(ANGL)=1520.623 | | E(DIHE)=665.924 E(IMPR)=186.622 E(VDW )=552.446 E(ELEC)=-15010.493 | | E(HARM)=1612.737 E(CDIH)=6.520 E(NCS )=0.000 E(NOE )=19.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3989.097 E(kin)=5215.782 temperature=366.604 | | Etotal =-9204.880 grad(E)=31.553 E(BOND)=1877.435 E(ANGL)=1409.901 | | E(DIHE)=675.164 E(IMPR)=162.912 E(VDW )=698.872 E(ELEC)=-15271.028 | | E(HARM)=1213.412 E(CDIH)=9.459 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=953.740 E(kin)=217.430 temperature=15.283 | | Etotal =840.595 grad(E)=1.617 E(BOND)=140.568 E(ANGL)=122.191 | | E(DIHE)=5.641 E(IMPR)=15.824 E(VDW )=87.014 E(ELEC)=188.498 | | E(HARM)=538.345 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=1.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465037 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465184 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2854.289 E(kin)=5650.972 temperature=397.192 | | Etotal =-8505.261 grad(E)=34.218 E(BOND)=2128.460 E(ANGL)=1594.929 | | E(DIHE)=668.716 E(IMPR)=173.373 E(VDW )=784.312 E(ELEC)=-15298.415 | | E(HARM)=1407.957 E(CDIH)=15.406 E(NCS )=0.000 E(NOE )=20.000 | | 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)=-2723.046 E(kin)=5712.403 temperature=401.510 | | Etotal =-8435.450 grad(E)=33.445 E(BOND)=2058.889 E(ANGL)=1560.846 | | E(DIHE)=666.958 E(IMPR)=176.646 E(VDW )=679.853 E(ELEC)=-15057.353 | | E(HARM)=1446.419 E(CDIH)=9.254 E(NCS )=0.000 E(NOE )=23.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.269 E(kin)=81.366 temperature=5.719 | | Etotal =108.923 grad(E)=0.587 E(BOND)=89.182 E(ANGL)=64.058 | | E(DIHE)=1.563 E(IMPR)=8.272 E(VDW )=65.314 E(ELEC)=125.408 | | E(HARM)=48.297 E(CDIH)=3.578 E(NCS )=0.000 E(NOE )=2.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3356.072 E(kin)=5464.093 temperature=384.057 | | Etotal =-8820.165 grad(E)=32.499 E(BOND)=1968.162 E(ANGL)=1485.373 | | E(DIHE)=671.061 E(IMPR)=169.779 E(VDW )=689.362 E(ELEC)=-15164.191 | | E(HARM)=1329.915 E(CDIH)=9.356 E(NCS )=0.000 E(NOE )=21.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=925.745 E(kin)=297.668 temperature=20.922 | | Etotal =712.206 grad(E)=1.541 E(BOND)=148.620 E(ANGL)=123.342 | | E(DIHE)=5.828 E(IMPR)=14.372 E(VDW )=77.518 E(ELEC)=192.467 | | E(HARM)=399.558 E(CDIH)=3.188 E(NCS )=0.000 E(NOE )=2.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2835.180 E(kin)=5626.453 temperature=395.469 | | Etotal =-8461.633 grad(E)=33.589 E(BOND)=1922.364 E(ANGL)=1605.607 | | E(DIHE)=679.318 E(IMPR)=174.964 E(VDW )=665.693 E(ELEC)=-14983.501 | | E(HARM)=1443.393 E(CDIH)=2.893 E(NCS )=0.000 E(NOE )=27.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2910.168 E(kin)=5685.215 temperature=399.599 | | Etotal =-8595.383 grad(E)=33.158 E(BOND)=2019.678 E(ANGL)=1525.556 | | E(DIHE)=675.903 E(IMPR)=163.560 E(VDW )=737.582 E(ELEC)=-15138.312 | | E(HARM)=1388.888 E(CDIH)=9.222 E(NCS )=0.000 E(NOE )=22.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.120 E(kin)=84.930 temperature=5.970 | | Etotal =90.960 grad(E)=0.669 E(BOND)=83.170 E(ANGL)=57.836 | | E(DIHE)=5.233 E(IMPR)=9.854 E(VDW )=50.080 E(ELEC)=86.305 | | E(HARM)=20.896 E(CDIH)=2.684 E(NCS )=0.000 E(NOE )=3.323 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3207.437 E(kin)=5537.800 temperature=389.238 | | Etotal =-8745.237 grad(E)=32.719 E(BOND)=1985.334 E(ANGL)=1498.768 | | E(DIHE)=672.675 E(IMPR)=167.706 E(VDW )=705.436 E(ELEC)=-15155.564 | | E(HARM)=1349.573 E(CDIH)=9.312 E(NCS )=0.000 E(NOE )=21.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=784.731 E(kin)=268.962 temperature=18.905 | | Etotal =593.418 grad(E)=1.352 E(BOND)=132.743 E(ANGL)=107.777 | | E(DIHE)=6.082 E(IMPR)=13.367 E(VDW )=73.204 E(ELEC)=165.310 | | E(HARM)=327.643 E(CDIH)=3.030 E(NCS )=0.000 E(NOE )=3.048 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464424 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464272 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2883.302 E(kin)=5827.383 temperature=409.592 | | Etotal =-8710.685 grad(E)=32.316 E(BOND)=1992.426 E(ANGL)=1442.578 | | E(DIHE)=685.070 E(IMPR)=162.856 E(VDW )=694.047 E(ELEC)=-15026.821 | | E(HARM)=1309.825 E(CDIH)=9.820 E(NCS )=0.000 E(NOE )=19.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2826.035 E(kin)=5703.043 temperature=400.852 | | Etotal =-8529.078 grad(E)=33.230 E(BOND)=2020.530 E(ANGL)=1526.186 | | E(DIHE)=685.571 E(IMPR)=171.510 E(VDW )=667.685 E(ELEC)=-15039.887 | | E(HARM)=1404.952 E(CDIH)=9.279 E(NCS )=0.000 E(NOE )=25.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.420 E(kin)=79.197 temperature=5.567 | | Etotal =85.523 grad(E)=0.755 E(BOND)=85.769 E(ANGL)=49.478 | | E(DIHE)=4.757 E(IMPR)=5.924 E(VDW )=9.553 E(ELEC)=61.613 | | E(HARM)=37.660 E(CDIH)=3.788 E(NCS )=0.000 E(NOE )=2.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3112.087 E(kin)=5579.111 temperature=392.141 | | Etotal =-8691.198 grad(E)=32.847 E(BOND)=1994.133 E(ANGL)=1505.622 | | E(DIHE)=675.899 E(IMPR)=168.657 E(VDW )=695.998 E(ELEC)=-15126.645 | | E(HARM)=1363.418 E(CDIH)=9.303 E(NCS )=0.000 E(NOE )=22.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=699.459 E(kin)=246.867 temperature=17.352 | | Etotal =524.116 grad(E)=1.250 E(BOND)=123.640 E(ANGL)=97.288 | | E(DIHE)=8.036 E(IMPR)=12.062 E(VDW )=65.644 E(ELEC)=154.769 | | E(HARM)=285.380 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=3.346 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.54354 11.02929 -15.81230 velocity [A/ps] : 0.04632 0.02436 -0.00899 ang. mom. [amu A/ps] : -65643.15057 6889.56671 -18419.04921 kin. ener. [Kcal/mol] : 0.80427 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1881 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.54354 11.02929 -15.81230 velocity [A/ps] : 0.00610 -0.02132 0.01287 ang. mom. [amu A/ps] :-258033.69385 33344.02795 -5713.88073 kin. ener. [Kcal/mol] : 0.18745 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.54354 11.02929 -15.81230 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)=-2847.908 E(kin)=7172.601 temperature=504.144 | | Etotal =-10020.510 grad(E)=31.836 E(BOND)=1992.426 E(ANGL)=1442.578 | | E(DIHE)=685.070 E(IMPR)=162.856 E(VDW )=694.047 E(ELEC)=-15026.821 | | E(HARM)=0.000 E(CDIH)=9.820 E(NCS )=0.000 E(NOE )=19.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 464292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464372 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464830 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=212.025 E(kin)=6949.331 temperature=488.451 | | Etotal =-6737.306 grad(E)=38.720 E(BOND)=2685.988 E(ANGL)=1935.462 | | E(DIHE)=673.808 E(IMPR)=176.964 E(VDW )=533.725 E(ELEC)=-14705.408 | | E(HARM)=1928.750 E(CDIH)=6.764 E(NCS )=0.000 E(NOE )=26.641 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1122.291 E(kin)=6610.879 temperature=464.662 | | Etotal =-7733.170 grad(E)=36.378 E(BOND)=2386.865 E(ANGL)=1778.858 | | E(DIHE)=676.542 E(IMPR)=172.042 E(VDW )=669.511 E(ELEC)=-14899.996 | | E(HARM)=1446.949 E(CDIH)=10.896 E(NCS )=0.000 E(NOE )=25.163 | | 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 50 steps ----------------------- | E(kin)+E(total)=1055.244 E(kin)=265.194 temperature=18.640 | | Etotal =959.829 grad(E)=1.703 E(BOND)=168.338 E(ANGL)=125.862 | | E(DIHE)=6.601 E(IMPR)=7.321 E(VDW )=66.757 E(ELEC)=127.034 | | E(HARM)=655.358 E(CDIH)=3.073 E(NCS )=0.000 E(NOE )=2.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=157.655 E(kin)=7062.736 temperature=496.422 | | Etotal =-6905.081 grad(E)=38.765 E(BOND)=2584.315 E(ANGL)=2027.249 | | E(DIHE)=667.963 E(IMPR)=172.878 E(VDW )=691.223 E(ELEC)=-14860.360 | | E(HARM)=1767.999 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=31.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=149.836 E(kin)=7125.052 temperature=500.802 | | Etotal =-6975.216 grad(E)=38.142 E(BOND)=2589.081 E(ANGL)=1916.607 | | E(DIHE)=672.107 E(IMPR)=176.879 E(VDW )=555.357 E(ELEC)=-14664.130 | | E(HARM)=1740.437 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=25.973 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=56.878 E(kin)=119.524 temperature=8.401 | | Etotal =123.445 grad(E)=0.787 E(BOND)=88.738 E(ANGL)=61.437 | | E(DIHE)=1.893 E(IMPR)=4.020 E(VDW )=55.069 E(ELEC)=74.215 | | E(HARM)=66.074 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=4.231 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-486.228 E(kin)=6867.965 temperature=482.732 | | Etotal =-7354.193 grad(E)=37.260 E(BOND)=2487.973 E(ANGL)=1847.732 | | E(DIHE)=674.324 E(IMPR)=174.461 E(VDW )=612.434 E(ELEC)=-14782.063 | | E(HARM)=1593.693 E(CDIH)=11.684 E(NCS )=0.000 E(NOE )=25.568 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=981.308 E(kin)=329.242 temperature=23.142 | | Etotal =782.226 grad(E)=1.593 E(BOND)=168.312 E(ANGL)=120.630 | | E(DIHE)=5.338 E(IMPR)=6.382 E(VDW )=83.680 E(ELEC)=157.261 | | E(HARM)=488.327 E(CDIH)=3.403 E(NCS )=0.000 E(NOE )=3.465 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=97.734 E(kin)=7109.719 temperature=499.724 | | Etotal =-7011.985 grad(E)=37.497 E(BOND)=2511.316 E(ANGL)=1879.260 | | E(DIHE)=673.008 E(IMPR)=180.001 E(VDW )=654.649 E(ELEC)=-14684.386 | | E(HARM)=1729.498 E(CDIH)=15.873 E(NCS )=0.000 E(NOE )=28.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=92.307 E(kin)=7123.426 temperature=500.687 | | Etotal =-7031.119 grad(E)=38.060 E(BOND)=2580.154 E(ANGL)=1907.691 | | E(DIHE)=666.347 E(IMPR)=174.091 E(VDW )=740.097 E(ELEC)=-14841.723 | | E(HARM)=1705.524 E(CDIH)=11.455 E(NCS )=0.000 E(NOE )=25.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.710 E(kin)=82.087 temperature=5.770 | | Etotal =80.671 grad(E)=0.541 E(BOND)=68.199 E(ANGL)=52.705 | | E(DIHE)=1.686 E(IMPR)=5.004 E(VDW )=42.398 E(ELEC)=62.369 | | E(HARM)=26.787 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=5.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-293.383 E(kin)=6953.119 temperature=488.717 | | Etotal =-7246.502 grad(E)=37.527 E(BOND)=2518.700 E(ANGL)=1867.718 | | E(DIHE)=671.665 E(IMPR)=174.337 E(VDW )=654.988 E(ELEC)=-14801.950 | | E(HARM)=1630.970 E(CDIH)=11.608 E(NCS )=0.000 E(NOE )=25.461 | | 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 150 steps ----------------------- | E(kin)+E(total)=846.601 E(kin)=298.354 temperature=20.971 | | Etotal =658.242 grad(E)=1.390 E(BOND)=149.414 E(ANGL)=106.892 | | E(DIHE)=5.839 E(IMPR)=5.961 E(VDW )=94.282 E(ELEC)=136.290 | | E(HARM)=402.485 E(CDIH)=3.221 E(NCS )=0.000 E(NOE )=4.051 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464765 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465003 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5.479 E(kin)=7269.479 temperature=510.953 | | Etotal =-7274.958 grad(E)=36.878 E(BOND)=2415.718 E(ANGL)=1848.287 | | E(DIHE)=683.224 E(IMPR)=177.300 E(VDW )=598.776 E(ELEC)=-14631.670 | | E(HARM)=1594.673 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=29.581 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=63.523 E(kin)=7135.199 temperature=501.515 | | Etotal =-7071.676 grad(E)=37.938 E(BOND)=2562.381 E(ANGL)=1882.013 | | E(DIHE)=677.311 E(IMPR)=179.147 E(VDW )=617.352 E(ELEC)=-14697.112 | | E(HARM)=1669.790 E(CDIH)=11.563 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.648 E(kin)=84.256 temperature=5.922 | | Etotal =100.381 grad(E)=0.665 E(BOND)=66.158 E(ANGL)=47.863 | | E(DIHE)=3.414 E(IMPR)=3.553 E(VDW )=32.680 E(ELEC)=42.491 | | E(HARM)=47.597 E(CDIH)=4.049 E(NCS )=0.000 E(NOE )=5.154 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-204.156 E(kin)=6998.639 temperature=491.916 | | Etotal =-7202.795 grad(E)=37.629 E(BOND)=2529.620 E(ANGL)=1871.292 | | E(DIHE)=673.077 E(IMPR)=175.540 E(VDW )=645.579 E(ELEC)=-14775.740 | | E(HARM)=1640.675 E(CDIH)=11.596 E(NCS )=0.000 E(NOE )=25.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=749.700 E(kin)=273.409 temperature=19.217 | | Etotal =577.245 grad(E)=1.261 E(BOND)=134.890 E(ANGL)=95.815 | | E(DIHE)=5.870 E(IMPR)=5.843 E(VDW )=84.850 E(ELEC)=128.232 | | E(HARM)=349.778 E(CDIH)=3.447 E(NCS )=0.000 E(NOE )=4.357 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.00893 -0.01631 -0.02991 ang. mom. [amu A/ps] : 368585.79682 31690.73532 -86449.63706 kin. ener. [Kcal/mol] : 0.35375 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: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4773 SELRPN: 0 atoms have been selected out of 4773 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.04476 -0.00708 -0.01153 ang. mom. [amu A/ps] : 272277.42556 -59539.48790-239821.10966 kin. ener. [Kcal/mol] : 0.62368 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 465060 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)=-405.842 E(kin)=7097.341 temperature=498.854 | | Etotal =-7503.183 grad(E)=36.388 E(BOND)=2415.718 E(ANGL)=1848.287 | | E(DIHE)=2049.673 E(IMPR)=177.300 E(VDW )=598.776 E(ELEC)=-14631.670 | | E(HARM)=0.000 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=29.581 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 464757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464841 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464894 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-254.925 E(kin)=7248.005 temperature=509.444 | | Etotal =-7502.930 grad(E)=36.406 E(BOND)=2367.346 E(ANGL)=2041.300 | | E(DIHE)=1682.748 E(IMPR)=182.753 E(VDW )=488.836 E(ELEC)=-14326.400 | | E(HARM)=0.000 E(CDIH)=10.786 E(NCS )=0.000 E(NOE )=49.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-228.244 E(kin)=7098.710 temperature=498.950 | | Etotal =-7326.954 grad(E)=36.867 E(BOND)=2462.734 E(ANGL)=1971.530 | | E(DIHE)=1834.851 E(IMPR)=191.060 E(VDW )=640.188 E(ELEC)=-14472.876 | | E(HARM)=0.000 E(CDIH)=14.253 E(NCS )=0.000 E(NOE )=31.306 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.035 E(kin)=91.745 temperature=6.449 | | Etotal =125.670 grad(E)=0.333 E(BOND)=57.628 E(ANGL)=85.026 | | E(DIHE)=99.780 E(IMPR)=10.224 E(VDW )=67.828 E(ELEC)=99.071 | | E(HARM)=0.000 E(CDIH)=4.717 E(NCS )=0.000 E(NOE )=6.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 465193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 465474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466258 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-549.650 E(kin)=7140.509 temperature=501.888 | | Etotal =-7690.160 grad(E)=36.354 E(BOND)=2343.467 E(ANGL)=2197.230 | | E(DIHE)=1609.031 E(IMPR)=228.062 E(VDW )=261.815 E(ELEC)=-14386.597 | | E(HARM)=0.000 E(CDIH)=9.077 E(NCS )=0.000 E(NOE )=47.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-433.543 E(kin)=7147.452 temperature=502.376 | | Etotal =-7580.995 grad(E)=36.612 E(BOND)=2406.512 E(ANGL)=2138.373 | | E(DIHE)=1631.838 E(IMPR)=203.633 E(VDW )=356.183 E(ELEC)=-14377.883 | | E(HARM)=0.000 E(CDIH)=17.330 E(NCS )=0.000 E(NOE )=43.019 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=91.040 E(kin)=57.665 temperature=4.053 | | Etotal =97.326 grad(E)=0.359 E(BOND)=58.730 E(ANGL)=38.188 | | E(DIHE)=26.096 E(IMPR)=14.664 E(VDW )=75.468 E(ELEC)=34.146 | | E(HARM)=0.000 E(CDIH)=4.502 E(NCS )=0.000 E(NOE )=5.562 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-330.893 E(kin)=7123.081 temperature=500.663 | | Etotal =-7453.975 grad(E)=36.740 E(BOND)=2434.623 E(ANGL)=2054.952 | | E(DIHE)=1733.345 E(IMPR)=197.346 E(VDW )=498.186 E(ELEC)=-14425.380 | | E(HARM)=0.000 E(CDIH)=15.791 E(NCS )=0.000 E(NOE )=37.163 | | 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 100 steps ----------------------- | E(kin)+E(total)=145.154 E(kin)=80.406 temperature=5.652 | | Etotal =169.608 grad(E)=0.369 E(BOND)=64.617 E(ANGL)=106.316 | | E(DIHE)=124.988 E(IMPR)=14.117 E(VDW )=159.099 E(ELEC)=88.014 | | E(HARM)=0.000 E(CDIH)=4.861 E(NCS )=0.000 E(NOE )=8.273 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 466879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 467761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 468378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 469361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-699.641 E(kin)=7158.844 temperature=503.177 | | Etotal =-7858.486 grad(E)=36.552 E(BOND)=2287.883 E(ANGL)=2116.574 | | E(DIHE)=1598.147 E(IMPR)=219.309 E(VDW )=519.534 E(ELEC)=-14651.848 | | E(HARM)=0.000 E(CDIH)=16.001 E(NCS )=0.000 E(NOE )=35.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-649.192 E(kin)=7134.094 temperature=501.437 | | Etotal =-7783.286 grad(E)=36.344 E(BOND)=2372.368 E(ANGL)=2108.857 | | E(DIHE)=1597.583 E(IMPR)=221.283 E(VDW )=383.698 E(ELEC)=-14517.970 | | E(HARM)=0.000 E(CDIH)=13.708 E(NCS )=0.000 E(NOE )=37.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.038 E(kin)=45.286 temperature=3.183 | | Etotal =55.913 grad(E)=0.260 E(BOND)=55.657 E(ANGL)=38.115 | | E(DIHE)=11.859 E(IMPR)=5.048 E(VDW )=79.855 E(ELEC)=86.163 | | E(HARM)=0.000 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=3.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-436.993 E(kin)=7126.752 temperature=500.921 | | Etotal =-7563.745 grad(E)=36.608 E(BOND)=2413.871 E(ANGL)=2072.920 | | E(DIHE)=1688.091 E(IMPR)=205.325 E(VDW )=460.023 E(ELEC)=-14456.243 | | E(HARM)=0.000 E(CDIH)=15.097 E(NCS )=0.000 E(NOE )=37.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=193.047 E(kin)=70.857 temperature=4.980 | | Etotal =210.521 grad(E)=0.385 E(BOND)=68.391 E(ANGL)=93.088 | | E(DIHE)=120.654 E(IMPR)=16.391 E(VDW )=148.032 E(ELEC)=97.694 | | E(HARM)=0.000 E(CDIH)=4.564 E(NCS )=0.000 E(NOE )=7.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 470897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 471736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 473574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-906.744 E(kin)=7176.313 temperature=504.405 | | Etotal =-8083.057 grad(E)=35.646 E(BOND)=2250.452 E(ANGL)=2096.827 | | E(DIHE)=1585.573 E(IMPR)=229.428 E(VDW )=438.951 E(ELEC)=-14726.502 | | E(HARM)=0.000 E(CDIH)=16.049 E(NCS )=0.000 E(NOE )=26.165 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-788.270 E(kin)=7137.620 temperature=501.685 | | Etotal =-7925.891 grad(E)=36.151 E(BOND)=2364.164 E(ANGL)=2090.155 | | E(DIHE)=1592.076 E(IMPR)=220.601 E(VDW )=482.937 E(ELEC)=-14729.770 | | E(HARM)=0.000 E(CDIH)=18.292 E(NCS )=0.000 E(NOE )=35.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.181 E(kin)=52.610 temperature=3.698 | | Etotal =92.725 grad(E)=0.341 E(BOND)=59.235 E(ANGL)=27.923 | | E(DIHE)=7.292 E(IMPR)=7.174 E(VDW )=29.148 E(ELEC)=55.955 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=4.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-524.812 E(kin)=7129.469 temperature=501.112 | | Etotal =-7654.282 grad(E)=36.494 E(BOND)=2401.444 E(ANGL)=2077.229 | | E(DIHE)=1664.087 E(IMPR)=209.144 E(VDW )=465.751 E(ELEC)=-14524.625 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=36.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=228.809 E(kin)=66.930 temperature=4.704 | | Etotal =244.907 grad(E)=0.423 E(BOND)=69.631 E(ANGL)=82.156 | | E(DIHE)=112.516 E(IMPR)=16.066 E(VDW )=129.406 E(ELEC)=148.219 | | E(HARM)=0.000 E(CDIH)=4.695 E(NCS )=0.000 E(NOE )=6.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 475989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 477054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 478494 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 480650 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1157.941 E(kin)=7065.135 temperature=496.590 | | Etotal =-8223.076 grad(E)=35.667 E(BOND)=2255.826 E(ANGL)=2174.429 | | E(DIHE)=1571.037 E(IMPR)=230.067 E(VDW )=486.608 E(ELEC)=-14992.239 | | E(HARM)=0.000 E(CDIH)=15.365 E(NCS )=0.000 E(NOE )=35.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-994.009 E(kin)=7143.087 temperature=502.069 | | Etotal =-8137.096 grad(E)=35.965 E(BOND)=2334.786 E(ANGL)=2101.905 | | E(DIHE)=1585.810 E(IMPR)=226.455 E(VDW )=465.548 E(ELEC)=-14910.377 | | E(HARM)=0.000 E(CDIH)=18.223 E(NCS )=0.000 E(NOE )=40.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=88.812 E(kin)=56.225 temperature=3.952 | | Etotal =110.930 grad(E)=0.329 E(BOND)=48.430 E(ANGL)=43.161 | | E(DIHE)=9.943 E(IMPR)=3.936 E(VDW )=25.757 E(ELEC)=125.296 | | E(HARM)=0.000 E(CDIH)=3.316 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-618.652 E(kin)=7132.193 temperature=501.304 | | Etotal =-7750.844 grad(E)=36.388 E(BOND)=2388.113 E(ANGL)=2082.164 | | E(DIHE)=1648.432 E(IMPR)=212.606 E(VDW )=465.711 E(ELEC)=-14601.775 | | E(HARM)=0.000 E(CDIH)=16.361 E(NCS )=0.000 E(NOE )=37.545 | | 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 250 steps ----------------------- | E(kin)+E(total)=280.506 E(kin)=65.158 temperature=4.580 | | Etotal =296.213 grad(E)=0.458 E(BOND)=71.125 E(ANGL)=76.614 | | E(DIHE)=105.490 E(IMPR)=16.048 E(VDW )=116.316 E(ELEC)=211.006 | | E(HARM)=0.000 E(CDIH)=4.550 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 482065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 486233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1278.110 E(kin)=7081.471 temperature=497.738 | | Etotal =-8359.581 grad(E)=35.661 E(BOND)=2236.887 E(ANGL)=2115.782 | | E(DIHE)=1547.396 E(IMPR)=216.976 E(VDW )=412.475 E(ELEC)=-14957.603 | | E(HARM)=0.000 E(CDIH)=20.680 E(NCS )=0.000 E(NOE )=47.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1163.189 E(kin)=7128.469 temperature=501.042 | | Etotal =-8291.658 grad(E)=35.745 E(BOND)=2314.466 E(ANGL)=2088.837 | | E(DIHE)=1548.453 E(IMPR)=229.723 E(VDW )=463.929 E(ELEC)=-14991.986 | | E(HARM)=0.000 E(CDIH)=17.047 E(NCS )=0.000 E(NOE )=37.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.912 E(kin)=50.022 temperature=3.516 | | Etotal =84.506 grad(E)=0.316 E(BOND)=54.487 E(ANGL)=44.487 | | E(DIHE)=8.812 E(IMPR)=6.057 E(VDW )=39.282 E(ELEC)=39.103 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=7.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-709.408 E(kin)=7131.572 temperature=501.260 | | Etotal =-7840.980 grad(E)=36.281 E(BOND)=2375.838 E(ANGL)=2083.276 | | E(DIHE)=1631.769 E(IMPR)=215.459 E(VDW )=465.414 E(ELEC)=-14666.810 | | E(HARM)=0.000 E(CDIH)=16.475 E(NCS )=0.000 E(NOE )=37.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=327.676 E(kin)=62.904 temperature=4.421 | | Etotal =339.014 grad(E)=0.499 E(BOND)=73.918 E(ANGL)=72.301 | | E(DIHE)=103.318 E(IMPR)=16.169 E(VDW )=107.388 E(ELEC)=241.880 | | E(HARM)=0.000 E(CDIH)=4.552 E(NCS )=0.000 E(NOE )=6.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 489709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1258.787 E(kin)=7136.256 temperature=501.589 | | Etotal =-8395.043 grad(E)=35.871 E(BOND)=2265.988 E(ANGL)=2095.166 | | E(DIHE)=1539.979 E(IMPR)=214.294 E(VDW )=474.465 E(ELEC)=-15032.551 | | E(HARM)=0.000 E(CDIH)=16.944 E(NCS )=0.000 E(NOE )=30.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1254.156 E(kin)=7113.990 temperature=500.024 | | Etotal =-8368.146 grad(E)=35.615 E(BOND)=2303.755 E(ANGL)=2094.832 | | E(DIHE)=1530.774 E(IMPR)=224.474 E(VDW )=452.840 E(ELEC)=-15032.350 | | E(HARM)=0.000 E(CDIH)=15.682 E(NCS )=0.000 E(NOE )=41.848 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.989 E(kin)=51.311 temperature=3.606 | | Etotal =54.577 grad(E)=0.303 E(BOND)=47.226 E(ANGL)=40.278 | | E(DIHE)=13.234 E(IMPR)=9.089 E(VDW )=43.131 E(ELEC)=61.473 | | E(HARM)=0.000 E(CDIH)=5.821 E(NCS )=0.000 E(NOE )=7.986 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-787.229 E(kin)=7129.060 temperature=501.083 | | Etotal =-7916.290 grad(E)=36.186 E(BOND)=2365.541 E(ANGL)=2084.927 | | E(DIHE)=1617.341 E(IMPR)=216.747 E(VDW )=463.618 E(ELEC)=-14719.030 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=38.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=358.432 E(kin)=61.690 temperature=4.336 | | Etotal =364.646 grad(E)=0.530 E(BOND)=75.087 E(ANGL)=68.766 | | E(DIHE)=102.096 E(IMPR)=15.679 E(VDW )=100.846 E(ELEC)=258.939 | | E(HARM)=0.000 E(CDIH)=4.762 E(NCS )=0.000 E(NOE )=7.195 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 495760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497369 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502470 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1264.992 E(kin)=7133.255 temperature=501.378 | | Etotal =-8398.247 grad(E)=35.896 E(BOND)=2297.235 E(ANGL)=2051.583 | | E(DIHE)=1579.118 E(IMPR)=220.434 E(VDW )=458.259 E(ELEC)=-15061.200 | | E(HARM)=0.000 E(CDIH)=12.859 E(NCS )=0.000 E(NOE )=43.464 | | 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)=-1316.485 E(kin)=7114.797 temperature=500.081 | | Etotal =-8431.282 grad(E)=35.499 E(BOND)=2289.799 E(ANGL)=2062.335 | | E(DIHE)=1545.247 E(IMPR)=213.816 E(VDW )=503.263 E(ELEC)=-15101.038 | | E(HARM)=0.000 E(CDIH)=17.202 E(NCS )=0.000 E(NOE )=38.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.735 E(kin)=54.572 temperature=3.836 | | Etotal =58.678 grad(E)=0.327 E(BOND)=45.373 E(ANGL)=48.213 | | E(DIHE)=12.981 E(IMPR)=6.432 E(VDW )=26.033 E(ELEC)=37.879 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=6.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-853.386 E(kin)=7127.277 temperature=500.958 | | Etotal =-7980.664 grad(E)=36.100 E(BOND)=2356.073 E(ANGL)=2082.103 | | E(DIHE)=1608.329 E(IMPR)=216.380 E(VDW )=468.573 E(ELEC)=-14766.781 | | E(HARM)=0.000 E(CDIH)=16.467 E(NCS )=0.000 E(NOE )=38.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=378.388 E(kin)=61.028 temperature=4.290 | | Etotal =381.817 grad(E)=0.557 E(BOND)=76.277 E(ANGL)=66.963 | | E(DIHE)=98.541 E(IMPR)=14.873 E(VDW )=95.683 E(ELEC)=273.511 | | E(HARM)=0.000 E(CDIH)=4.739 E(NCS )=0.000 E(NOE )=7.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 504524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 510068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1410.352 E(kin)=7155.259 temperature=502.925 | | Etotal =-8565.611 grad(E)=35.184 E(BOND)=2248.269 E(ANGL)=2060.274 | | E(DIHE)=1538.278 E(IMPR)=224.651 E(VDW )=360.176 E(ELEC)=-15055.633 | | E(HARM)=0.000 E(CDIH)=16.551 E(NCS )=0.000 E(NOE )=41.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1364.021 E(kin)=7131.196 temperature=501.233 | | Etotal =-8495.216 grad(E)=35.456 E(BOND)=2285.715 E(ANGL)=2076.820 | | E(DIHE)=1549.809 E(IMPR)=222.809 E(VDW )=452.533 E(ELEC)=-15135.533 | | E(HARM)=0.000 E(CDIH)=14.529 E(NCS )=0.000 E(NOE )=38.102 | | 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)=44.039 E(kin)=42.358 temperature=2.977 | | Etotal =55.572 grad(E)=0.350 E(BOND)=42.650 E(ANGL)=42.860 | | E(DIHE)=11.538 E(IMPR)=7.512 E(VDW )=70.164 E(ELEC)=85.735 | | E(HARM)=0.000 E(CDIH)=3.432 E(NCS )=0.000 E(NOE )=4.624 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-910.123 E(kin)=7127.713 temperature=500.989 | | Etotal =-8037.836 grad(E)=36.028 E(BOND)=2348.255 E(ANGL)=2081.516 | | E(DIHE)=1601.827 E(IMPR)=217.095 E(VDW )=466.791 E(ELEC)=-14807.754 | | E(HARM)=0.000 E(CDIH)=16.252 E(NCS )=0.000 E(NOE )=38.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=391.456 E(kin)=59.258 temperature=4.165 | | Etotal =395.068 grad(E)=0.575 E(BOND)=76.568 E(ANGL)=64.751 | | E(DIHE)=94.786 E(IMPR)=14.387 E(VDW )=93.329 E(ELEC)=284.153 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 511742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513445 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1547.860 E(kin)=7014.660 temperature=493.042 | | Etotal =-8562.520 grad(E)=35.626 E(BOND)=2328.172 E(ANGL)=2110.963 | | E(DIHE)=1556.384 E(IMPR)=250.670 E(VDW )=435.668 E(ELEC)=-15304.345 | | E(HARM)=0.000 E(CDIH)=23.914 E(NCS )=0.000 E(NOE )=36.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1428.049 E(kin)=7128.125 temperature=501.018 | | Etotal =-8556.174 grad(E)=35.396 E(BOND)=2273.949 E(ANGL)=2045.234 | | E(DIHE)=1555.409 E(IMPR)=233.543 E(VDW )=444.889 E(ELEC)=-15156.174 | | E(HARM)=0.000 E(CDIH)=16.442 E(NCS )=0.000 E(NOE )=30.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.530 E(kin)=47.164 temperature=3.315 | | Etotal =76.371 grad(E)=0.248 E(BOND)=51.213 E(ANGL)=37.073 | | E(DIHE)=5.733 E(IMPR)=6.377 E(VDW )=42.715 E(ELEC)=67.346 | | E(HARM)=0.000 E(CDIH)=5.158 E(NCS )=0.000 E(NOE )=4.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-961.916 E(kin)=7127.754 temperature=500.992 | | Etotal =-8089.670 grad(E)=35.965 E(BOND)=2340.825 E(ANGL)=2077.888 | | E(DIHE)=1597.185 E(IMPR)=218.739 E(VDW )=464.601 E(ELEC)=-14842.596 | | E(HARM)=0.000 E(CDIH)=16.271 E(NCS )=0.000 E(NOE )=37.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=402.891 E(kin)=58.162 temperature=4.088 | | Etotal =406.491 grad(E)=0.583 E(BOND)=77.689 E(ANGL)=63.477 | | E(DIHE)=91.012 E(IMPR)=14.653 E(VDW )=89.805 E(ELEC)=289.910 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=7.054 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 519371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524007 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 525359 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1634.003 E(kin)=7070.294 temperature=496.953 | | Etotal =-8704.297 grad(E)=35.351 E(BOND)=2282.914 E(ANGL)=2053.709 | | E(DIHE)=1531.894 E(IMPR)=231.086 E(VDW )=487.157 E(ELEC)=-15349.489 | | E(HARM)=0.000 E(CDIH)=17.107 E(NCS )=0.000 E(NOE )=41.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1584.528 E(kin)=7125.286 temperature=500.818 | | Etotal =-8709.814 grad(E)=35.222 E(BOND)=2252.196 E(ANGL)=2017.350 | | E(DIHE)=1530.437 E(IMPR)=239.307 E(VDW )=435.326 E(ELEC)=-15240.852 | | E(HARM)=0.000 E(CDIH)=17.548 E(NCS )=0.000 E(NOE )=38.875 | | 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)=33.553 E(kin)=38.117 temperature=2.679 | | Etotal =47.854 grad(E)=0.230 E(BOND)=39.840 E(ANGL)=31.987 | | E(DIHE)=17.782 E(IMPR)=5.817 E(VDW )=33.685 E(ELEC)=47.408 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=3.433 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1018.517 E(kin)=7127.530 temperature=500.976 | | Etotal =-8146.047 grad(E)=35.898 E(BOND)=2332.768 E(ANGL)=2072.384 | | E(DIHE)=1591.117 E(IMPR)=220.609 E(VDW )=461.940 E(ELEC)=-14878.801 | | E(HARM)=0.000 E(CDIH)=16.387 E(NCS )=0.000 E(NOE )=37.550 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=423.915 E(kin)=56.638 temperature=3.981 | | Etotal =426.855 grad(E)=0.599 E(BOND)=79.249 E(ANGL)=63.710 | | E(DIHE)=89.034 E(IMPR)=15.272 E(VDW )=86.636 E(ELEC)=299.532 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 526763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 530921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1625.446 E(kin)=7115.111 temperature=500.103 | | Etotal =-8740.558 grad(E)=35.240 E(BOND)=2263.996 E(ANGL)=2134.574 | | E(DIHE)=1490.683 E(IMPR)=232.646 E(VDW )=396.501 E(ELEC)=-15302.434 | | E(HARM)=0.000 E(CDIH)=13.352 E(NCS )=0.000 E(NOE )=30.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1609.525 E(kin)=7113.773 temperature=500.009 | | Etotal =-8723.298 grad(E)=35.236 E(BOND)=2250.065 E(ANGL)=2051.202 | | E(DIHE)=1528.169 E(IMPR)=232.141 E(VDW )=436.820 E(ELEC)=-15272.030 | | E(HARM)=0.000 E(CDIH)=21.255 E(NCS )=0.000 E(NOE )=29.081 | | 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)=16.929 E(kin)=36.680 temperature=2.578 | | Etotal =37.978 grad(E)=0.207 E(BOND)=40.798 E(ANGL)=42.744 | | E(DIHE)=15.753 E(IMPR)=7.300 E(VDW )=34.323 E(ELEC)=48.650 | | E(HARM)=0.000 E(CDIH)=4.801 E(NCS )=0.000 E(NOE )=5.460 | | 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 600 steps ----------------------------- | E(kin)+E(total)=-1067.768 E(kin)=7126.383 temperature=500.895 | | Etotal =-8194.151 grad(E)=35.843 E(BOND)=2325.876 E(ANGL)=2070.619 | | E(DIHE)=1585.871 E(IMPR)=221.570 E(VDW )=459.846 E(ELEC)=-14911.570 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=36.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=437.532 E(kin)=55.382 temperature=3.893 | | Etotal =438.857 grad(E)=0.605 E(BOND)=80.114 E(ANGL)=62.508 | | E(DIHE)=87.120 E(IMPR)=15.112 E(VDW )=83.825 E(ELEC)=307.005 | | E(HARM)=0.000 E(CDIH)=4.909 E(NCS )=0.000 E(NOE )=7.112 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 532177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 535896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537211 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1706.154 E(kin)=7093.271 temperature=498.568 | | Etotal =-8799.425 grad(E)=35.407 E(BOND)=2326.533 E(ANGL)=2042.109 | | E(DIHE)=1498.158 E(IMPR)=214.422 E(VDW )=371.335 E(ELEC)=-15310.480 | | E(HARM)=0.000 E(CDIH)=11.423 E(NCS )=0.000 E(NOE )=47.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1655.688 E(kin)=7122.835 temperature=500.646 | | Etotal =-8778.523 grad(E)=35.212 E(BOND)=2253.670 E(ANGL)=2053.692 | | E(DIHE)=1492.917 E(IMPR)=235.431 E(VDW )=379.602 E(ELEC)=-15246.833 | | E(HARM)=0.000 E(CDIH)=17.985 E(NCS )=0.000 E(NOE )=35.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.029 E(kin)=45.803 temperature=3.219 | | Etotal =52.172 grad(E)=0.337 E(BOND)=43.689 E(ANGL)=35.576 | | E(DIHE)=9.190 E(IMPR)=9.252 E(VDW )=20.188 E(ELEC)=33.284 | | E(HARM)=0.000 E(CDIH)=4.857 E(NCS )=0.000 E(NOE )=6.482 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1112.992 E(kin)=7126.110 temperature=500.876 | | Etotal =-8239.103 grad(E)=35.794 E(BOND)=2320.321 E(ANGL)=2069.317 | | E(DIHE)=1578.721 E(IMPR)=222.636 E(VDW )=453.674 E(ELEC)=-14937.359 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=36.703 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=448.661 E(kin)=54.712 temperature=3.846 | | Etotal =449.709 grad(E)=0.612 E(BOND)=80.259 E(ANGL)=61.028 | | E(DIHE)=87.327 E(IMPR)=15.200 E(VDW )=83.515 E(ELEC)=308.332 | | E(HARM)=0.000 E(CDIH)=4.915 E(NCS )=0.000 E(NOE )=7.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 538633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543667 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1671.879 E(kin)=7182.749 temperature=504.857 | | Etotal =-8854.628 grad(E)=34.804 E(BOND)=2233.246 E(ANGL)=1962.070 | | E(DIHE)=1504.729 E(IMPR)=235.754 E(VDW )=260.662 E(ELEC)=-15110.292 | | E(HARM)=0.000 E(CDIH)=25.447 E(NCS )=0.000 E(NOE )=33.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1660.465 E(kin)=7110.605 temperature=499.786 | | Etotal =-8771.069 grad(E)=35.225 E(BOND)=2249.700 E(ANGL)=2036.626 | | E(DIHE)=1511.209 E(IMPR)=229.660 E(VDW )=335.191 E(ELEC)=-15184.525 | | E(HARM)=0.000 E(CDIH)=19.254 E(NCS )=0.000 E(NOE )=31.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.913 E(kin)=44.901 temperature=3.156 | | Etotal =53.818 grad(E)=0.257 E(BOND)=42.296 E(ANGL)=38.250 | | E(DIHE)=7.539 E(IMPR)=10.052 E(VDW )=24.183 E(ELEC)=43.983 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=8.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1152.098 E(kin)=7125.003 temperature=500.798 | | Etotal =-8277.100 grad(E)=35.753 E(BOND)=2315.277 E(ANGL)=2066.982 | | E(DIHE)=1573.899 E(IMPR)=223.138 E(VDW )=445.211 E(ELEC)=-14955.014 | | E(HARM)=0.000 E(CDIH)=17.054 E(NCS )=0.000 E(NOE )=36.354 | | 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 700 steps ----------------------- | E(kin)+E(total)=454.857 E(kin)=54.218 temperature=3.811 | | Etotal =454.719 grad(E)=0.612 E(BOND)=80.250 E(ANGL)=60.280 | | E(DIHE)=85.952 E(IMPR)=15.001 E(VDW )=86.310 E(ELEC)=304.085 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=7.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547099 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1654.141 E(kin)=7204.241 temperature=506.368 | | Etotal =-8858.382 grad(E)=34.776 E(BOND)=2279.037 E(ANGL)=2033.918 | | E(DIHE)=1513.418 E(IMPR)=226.270 E(VDW )=288.330 E(ELEC)=-15243.100 | | E(HARM)=0.000 E(CDIH)=13.230 E(NCS )=0.000 E(NOE )=30.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1646.586 E(kin)=7112.323 temperature=499.907 | | Etotal =-8758.908 grad(E)=35.259 E(BOND)=2247.902 E(ANGL)=2038.002 | | E(DIHE)=1500.222 E(IMPR)=230.713 E(VDW )=312.726 E(ELEC)=-15139.500 | | E(HARM)=0.000 E(CDIH)=15.820 E(NCS )=0.000 E(NOE )=35.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.266 E(kin)=41.624 temperature=2.926 | | Etotal =44.006 grad(E)=0.284 E(BOND)=48.497 E(ANGL)=39.409 | | E(DIHE)=12.645 E(IMPR)=7.024 E(VDW )=38.368 E(ELEC)=69.612 | | E(HARM)=0.000 E(CDIH)=4.122 E(NCS )=0.000 E(NOE )=3.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1185.063 E(kin)=7124.157 temperature=500.739 | | Etotal =-8309.221 grad(E)=35.720 E(BOND)=2310.785 E(ANGL)=2065.050 | | E(DIHE)=1568.987 E(IMPR)=223.643 E(VDW )=436.378 E(ELEC)=-14967.313 | | E(HARM)=0.000 E(CDIH)=16.971 E(NCS )=0.000 E(NOE )=36.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=456.447 E(kin)=53.564 temperature=3.765 | | Etotal =455.585 grad(E)=0.608 E(BOND)=80.312 E(ANGL)=59.559 | | E(DIHE)=85.109 E(IMPR)=14.727 E(VDW )=90.239 E(ELEC)=297.900 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=7.156 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549615 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552447 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553553 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-1785.214 E(kin)=7177.521 temperature=504.490 | | Etotal =-8962.735 grad(E)=34.820 E(BOND)=2207.071 E(ANGL)=1976.940 | | E(DIHE)=1521.663 E(IMPR)=212.014 E(VDW )=368.341 E(ELEC)=-15298.199 | | E(HARM)=0.000 E(CDIH)=16.936 E(NCS )=0.000 E(NOE )=32.498 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1737.192 E(kin)=7129.604 temperature=501.122 | | Etotal =-8866.796 grad(E)=35.145 E(BOND)=2243.375 E(ANGL)=2028.490 | | E(DIHE)=1501.626 E(IMPR)=224.699 E(VDW )=328.291 E(ELEC)=-15244.658 | | E(HARM)=0.000 E(CDIH)=14.517 E(NCS )=0.000 E(NOE )=36.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.186 E(kin)=43.550 temperature=3.061 | | Etotal =54.443 grad(E)=0.260 E(BOND)=41.415 E(ANGL)=36.781 | | E(DIHE)=8.866 E(IMPR)=7.403 E(VDW )=32.977 E(ELEC)=49.394 | | E(HARM)=0.000 E(CDIH)=4.444 E(NCS )=0.000 E(NOE )=5.556 | | 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 800 steps ----------------------------- | E(kin)+E(total)=-1219.571 E(kin)=7124.498 temperature=500.763 | | Etotal =-8344.069 grad(E)=35.684 E(BOND)=2306.572 E(ANGL)=2062.765 | | E(DIHE)=1564.777 E(IMPR)=223.709 E(VDW )=429.623 E(ELEC)=-14984.647 | | E(HARM)=0.000 E(CDIH)=16.818 E(NCS )=0.000 E(NOE )=36.314 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=461.829 E(kin)=53.010 temperature=3.726 | | Etotal =461.505 grad(E)=0.609 E(BOND)=80.127 E(ANGL)=59.063 | | E(DIHE)=84.034 E(IMPR)=14.381 E(VDW )=91.578 E(ELEC)=296.407 | | E(HARM)=0.000 E(CDIH)=4.846 E(NCS )=0.000 E(NOE )=7.068 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 554656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-1874.022 E(kin)=7154.651 temperature=502.882 | | Etotal =-9028.672 grad(E)=35.325 E(BOND)=2240.345 E(ANGL)=1955.127 | | E(DIHE)=1464.749 E(IMPR)=239.184 E(VDW )=349.971 E(ELEC)=-15322.606 | | E(HARM)=0.000 E(CDIH)=10.508 E(NCS )=0.000 E(NOE )=34.052 | | 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)=-1812.067 E(kin)=7125.085 temperature=500.804 | | Etotal =-8937.151 grad(E)=35.085 E(BOND)=2238.500 E(ANGL)=2011.093 | | E(DIHE)=1484.204 E(IMPR)=228.315 E(VDW )=317.458 E(ELEC)=-15265.566 | | E(HARM)=0.000 E(CDIH)=13.671 E(NCS )=0.000 E(NOE )=35.173 | | 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)=19.406 E(kin)=38.191 temperature=2.684 | | Etotal =47.709 grad(E)=0.224 E(BOND)=47.942 E(ANGL)=34.810 | | E(DIHE)=17.155 E(IMPR)=8.414 E(VDW )=28.439 E(ELEC)=53.050 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=5.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1254.424 E(kin)=7124.532 temperature=500.765 | | Etotal =-8378.956 grad(E)=35.649 E(BOND)=2302.568 E(ANGL)=2059.725 | | E(DIHE)=1560.037 E(IMPR)=223.980 E(VDW )=423.025 E(ELEC)=-15001.172 | | E(HARM)=0.000 E(CDIH)=16.633 E(NCS )=0.000 E(NOE )=36.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=469.251 E(kin)=52.255 temperature=3.673 | | Etotal =469.112 grad(E)=0.610 E(BOND)=80.215 E(ANGL)=59.181 | | E(DIHE)=83.803 E(IMPR)=14.142 E(VDW )=92.938 E(ELEC)=295.337 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=6.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558885 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560912 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1962.834 E(kin)=7055.181 temperature=495.891 | | Etotal =-9018.015 grad(E)=35.168 E(BOND)=2208.595 E(ANGL)=2065.607 | | E(DIHE)=1463.525 E(IMPR)=234.856 E(VDW )=399.027 E(ELEC)=-15434.538 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=32.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1916.551 E(kin)=7122.081 temperature=500.593 | | Etotal =-9038.632 grad(E)=34.889 E(BOND)=2222.675 E(ANGL)=1993.828 | | E(DIHE)=1466.309 E(IMPR)=222.851 E(VDW )=341.556 E(ELEC)=-15333.291 | | E(HARM)=0.000 E(CDIH)=15.309 E(NCS )=0.000 E(NOE )=32.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.214 E(kin)=45.649 temperature=3.209 | | Etotal =52.867 grad(E)=0.294 E(BOND)=54.515 E(ANGL)=39.181 | | E(DIHE)=6.352 E(IMPR)=9.949 E(VDW )=28.297 E(ELEC)=64.375 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=3.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1291.209 E(kin)=7124.396 temperature=500.756 | | Etotal =-8415.605 grad(E)=35.607 E(BOND)=2298.129 E(ANGL)=2056.064 | | E(DIHE)=1554.830 E(IMPR)=223.917 E(VDW )=418.499 E(ELEC)=-15019.623 | | E(HARM)=0.000 E(CDIH)=16.559 E(NCS )=0.000 E(NOE )=36.018 | | 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 900 steps ----------------------- | E(kin)+E(total)=480.639 E(kin)=51.913 temperature=3.649 | | Etotal =480.446 grad(E)=0.621 E(BOND)=81.098 E(ANGL)=60.174 | | E(DIHE)=84.238 E(IMPR)=13.945 E(VDW )=92.468 E(ELEC)=297.314 | | E(HARM)=0.000 E(CDIH)=4.751 E(NCS )=0.000 E(NOE )=6.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 561654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562340 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564305 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-1982.427 E(kin)=7039.950 temperature=494.820 | | Etotal =-9022.378 grad(E)=34.953 E(BOND)=2194.960 E(ANGL)=2023.479 | | E(DIHE)=1480.100 E(IMPR)=229.012 E(VDW )=471.111 E(ELEC)=-15459.077 | | E(HARM)=0.000 E(CDIH)=11.503 E(NCS )=0.000 E(NOE )=26.534 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2008.927 E(kin)=7114.996 temperature=500.095 | | Etotal =-9123.924 grad(E)=34.818 E(BOND)=2215.982 E(ANGL)=2013.035 | | E(DIHE)=1469.957 E(IMPR)=231.950 E(VDW )=390.277 E(ELEC)=-15492.763 | | E(HARM)=0.000 E(CDIH)=15.518 E(NCS )=0.000 E(NOE )=32.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.641 E(kin)=46.619 temperature=3.277 | | Etotal =53.159 grad(E)=0.204 E(BOND)=36.478 E(ANGL)=37.613 | | E(DIHE)=7.267 E(IMPR)=4.737 E(VDW )=29.806 E(ELEC)=30.611 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=6.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1328.984 E(kin)=7123.901 temperature=500.721 | | Etotal =-8452.885 grad(E)=35.565 E(BOND)=2293.806 E(ANGL)=2053.800 | | E(DIHE)=1550.363 E(IMPR)=224.340 E(VDW )=417.013 E(ELEC)=-15044.525 | | E(HARM)=0.000 E(CDIH)=16.504 E(NCS )=0.000 E(NOE )=35.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=494.578 E(kin)=51.691 temperature=3.633 | | Etotal =493.806 grad(E)=0.632 E(BOND)=81.469 E(ANGL)=59.976 | | E(DIHE)=84.169 E(IMPR)=13.734 E(VDW )=90.480 E(ELEC)=308.147 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=6.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-1971.263 E(kin)=7084.206 temperature=497.931 | | Etotal =-9055.469 grad(E)=35.126 E(BOND)=2210.736 E(ANGL)=2046.198 | | E(DIHE)=1497.803 E(IMPR)=206.249 E(VDW )=304.975 E(ELEC)=-15382.035 | | E(HARM)=0.000 E(CDIH)=19.403 E(NCS )=0.000 E(NOE )=41.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.216 E(kin)=7114.526 temperature=500.062 | | Etotal =-9113.742 grad(E)=34.781 E(BOND)=2203.581 E(ANGL)=2012.496 | | E(DIHE)=1490.103 E(IMPR)=226.137 E(VDW )=371.219 E(ELEC)=-15474.603 | | E(HARM)=0.000 E(CDIH)=17.893 E(NCS )=0.000 E(NOE )=39.434 | | 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)=41.361 E(kin)=42.470 temperature=2.985 | | Etotal =55.645 grad(E)=0.214 E(BOND)=45.263 E(ANGL)=31.688 | | E(DIHE)=4.312 E(IMPR)=9.761 E(VDW )=42.403 E(ELEC)=45.516 | | E(HARM)=0.000 E(CDIH)=3.784 E(NCS )=0.000 E(NOE )=5.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1362.495 E(kin)=7123.433 temperature=500.688 | | Etotal =-8485.928 grad(E)=35.526 E(BOND)=2289.295 E(ANGL)=2051.735 | | E(DIHE)=1547.350 E(IMPR)=224.430 E(VDW )=414.724 E(ELEC)=-15066.029 | | E(HARM)=0.000 E(CDIH)=16.574 E(NCS )=0.000 E(NOE )=35.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=503.786 E(kin)=51.310 temperature=3.606 | | Etotal =502.545 grad(E)=0.641 E(BOND)=82.429 E(ANGL)=59.569 | | E(DIHE)=83.088 E(IMPR)=13.568 E(VDW )=89.257 E(ELEC)=314.796 | | E(HARM)=0.000 E(CDIH)=4.674 E(NCS )=0.000 E(NOE )=6.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567796 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1772.442 E(kin)=7167.153 temperature=503.761 | | Etotal =-8939.595 grad(E)=34.800 E(BOND)=2212.071 E(ANGL)=2030.498 | | E(DIHE)=1483.503 E(IMPR)=226.721 E(VDW )=305.137 E(ELEC)=-15248.438 | | E(HARM)=0.000 E(CDIH)=17.651 E(NCS )=0.000 E(NOE )=33.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1878.686 E(kin)=7090.323 temperature=498.361 | | Etotal =-8969.009 grad(E)=34.922 E(BOND)=2223.685 E(ANGL)=2042.360 | | E(DIHE)=1487.931 E(IMPR)=229.797 E(VDW )=308.603 E(ELEC)=-15314.651 | | E(HARM)=0.000 E(CDIH)=20.831 E(NCS )=0.000 E(NOE )=32.434 | | 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)=79.688 E(kin)=43.714 temperature=3.073 | | Etotal =88.476 grad(E)=0.224 E(BOND)=47.562 E(ANGL)=30.510 | | E(DIHE)=6.745 E(IMPR)=11.786 E(VDW )=32.409 E(ELEC)=42.270 | | E(HARM)=0.000 E(CDIH)=4.902 E(NCS )=0.000 E(NOE )=5.438 | | 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 1050 steps ----------------------------- | E(kin)+E(total)=-1387.076 E(kin)=7121.856 temperature=500.577 | | Etotal =-8508.932 grad(E)=35.497 E(BOND)=2286.170 E(ANGL)=2051.288 | | E(DIHE)=1544.521 E(IMPR)=224.686 E(VDW )=409.670 E(ELEC)=-15077.868 | | E(HARM)=0.000 E(CDIH)=16.777 E(NCS )=0.000 E(NOE )=35.825 | | 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 1050 steps ----------------------- | E(kin)+E(total)=504.084 E(kin)=51.459 temperature=3.617 | | Etotal =501.480 grad(E)=0.640 E(BOND)=82.304 E(ANGL)=58.548 | | E(DIHE)=82.081 E(IMPR)=13.537 E(VDW )=90.268 E(ELEC)=311.875 | | E(HARM)=0.000 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=6.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569337 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570505 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1805.075 E(kin)=7227.348 temperature=507.992 | | Etotal =-9032.423 grad(E)=34.605 E(BOND)=2177.493 E(ANGL)=1945.172 | | E(DIHE)=1517.162 E(IMPR)=249.107 E(VDW )=309.095 E(ELEC)=-15296.995 | | E(HARM)=0.000 E(CDIH)=20.992 E(NCS )=0.000 E(NOE )=45.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1770.568 E(kin)=7119.887 temperature=500.439 | | Etotal =-8890.455 grad(E)=35.079 E(BOND)=2236.793 E(ANGL)=2040.496 | | E(DIHE)=1499.230 E(IMPR)=240.978 E(VDW )=326.278 E(ELEC)=-15291.488 | | E(HARM)=0.000 E(CDIH)=18.364 E(NCS )=0.000 E(NOE )=38.893 | | 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 50 steps ----------------------- | E(kin)+E(total)=13.050 E(kin)=39.081 temperature=2.747 | | Etotal =43.978 grad(E)=0.233 E(BOND)=55.257 E(ANGL)=42.386 | | E(DIHE)=15.591 E(IMPR)=9.253 E(VDW )=19.389 E(ELEC)=29.585 | | E(HARM)=0.000 E(CDIH)=3.907 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 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)=-1404.507 E(kin)=7121.766 temperature=500.571 | | Etotal =-8526.274 grad(E)=35.478 E(BOND)=2283.926 E(ANGL)=2050.798 | | E(DIHE)=1542.462 E(IMPR)=225.426 E(VDW )=405.880 E(ELEC)=-15087.578 | | E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=35.964 | | 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 1100 steps ----------------------- | E(kin)+E(total)=498.938 E(kin)=50.963 temperature=3.582 | | Etotal =496.442 grad(E)=0.634 E(BOND)=81.918 E(ANGL)=57.955 | | E(DIHE)=80.815 E(IMPR)=13.796 E(VDW )=89.982 E(ELEC)=308.001 | | E(HARM)=0.000 E(CDIH)=4.748 E(NCS )=0.000 E(NOE )=6.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571205 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571283 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1773.246 E(kin)=7157.467 temperature=503.080 | | Etotal =-8930.713 grad(E)=34.978 E(BOND)=2208.322 E(ANGL)=2007.914 | | E(DIHE)=1502.101 E(IMPR)=238.599 E(VDW )=294.426 E(ELEC)=-15229.159 | | E(HARM)=0.000 E(CDIH)=22.948 E(NCS )=0.000 E(NOE )=24.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1854.827 E(kin)=7107.537 temperature=499.571 | | Etotal =-8962.365 grad(E)=34.977 E(BOND)=2218.867 E(ANGL)=2006.059 | | E(DIHE)=1515.616 E(IMPR)=245.254 E(VDW )=304.636 E(ELEC)=-15302.498 | | E(HARM)=0.000 E(CDIH)=19.823 E(NCS )=0.000 E(NOE )=29.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.395 E(kin)=55.169 temperature=3.878 | | Etotal =66.768 grad(E)=0.392 E(BOND)=56.871 E(ANGL)=52.632 | | E(DIHE)=7.867 E(IMPR)=6.428 E(VDW )=22.125 E(ELEC)=58.105 | | E(HARM)=0.000 E(CDIH)=5.282 E(NCS )=0.000 E(NOE )=6.352 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1424.086 E(kin)=7121.148 temperature=500.527 | | Etotal =-8545.234 grad(E)=35.457 E(BOND)=2281.097 E(ANGL)=2048.852 | | E(DIHE)=1541.295 E(IMPR)=226.288 E(VDW )=401.478 E(ELEC)=-15096.922 | | E(HARM)=0.000 E(CDIH)=16.978 E(NCS )=0.000 E(NOE )=35.700 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=496.586 E(kin)=51.236 temperature=3.601 | | Etotal =493.803 grad(E)=0.633 E(BOND)=82.070 E(ANGL)=58.450 | | E(DIHE)=79.245 E(IMPR)=14.149 E(VDW )=90.511 E(ELEC)=304.644 | | E(HARM)=0.000 E(CDIH)=4.811 E(NCS )=0.000 E(NOE )=6.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 571729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-1853.175 E(kin)=7172.522 temperature=504.138 | | Etotal =-9025.697 grad(E)=34.680 E(BOND)=2161.138 E(ANGL)=2015.203 | | E(DIHE)=1515.565 E(IMPR)=235.372 E(VDW )=241.793 E(ELEC)=-15245.205 | | E(HARM)=0.000 E(CDIH)=21.115 E(NCS )=0.000 E(NOE )=29.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1830.186 E(kin)=7123.846 temperature=500.717 | | Etotal =-8954.032 grad(E)=35.033 E(BOND)=2222.375 E(ANGL)=2033.850 | | E(DIHE)=1491.628 E(IMPR)=235.417 E(VDW )=228.220 E(ELEC)=-15210.679 | | E(HARM)=0.000 E(CDIH)=18.248 E(NCS )=0.000 E(NOE )=26.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.616 E(kin)=45.555 temperature=3.202 | | Etotal =44.221 grad(E)=0.324 E(BOND)=48.100 E(ANGL)=45.152 | | E(DIHE)=11.885 E(IMPR)=8.129 E(VDW )=34.378 E(ELEC)=63.368 | | E(HARM)=0.000 E(CDIH)=4.732 E(NCS )=0.000 E(NOE )=3.056 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1441.007 E(kin)=7121.260 temperature=500.535 | | Etotal =-8562.267 grad(E)=35.439 E(BOND)=2278.651 E(ANGL)=2048.227 | | E(DIHE)=1539.225 E(IMPR)=226.669 E(VDW )=394.259 E(ELEC)=-15101.662 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=35.333 | | 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 1200 steps ----------------------- | E(kin)+E(total)=492.869 E(kin)=51.014 temperature=3.586 | | Etotal =490.343 grad(E)=0.629 E(BOND)=81.786 E(ANGL)=58.034 | | E(DIHE)=78.246 E(IMPR)=14.069 E(VDW )=95.388 E(ELEC)=299.374 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=7.091 | | 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 572364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573081 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-1890.527 E(kin)=7129.445 temperature=501.110 | | Etotal =-9019.972 grad(E)=34.672 E(BOND)=2145.711 E(ANGL)=2023.954 | | E(DIHE)=1494.969 E(IMPR)=237.366 E(VDW )=302.981 E(ELEC)=-15270.825 | | E(HARM)=0.000 E(CDIH)=20.286 E(NCS )=0.000 E(NOE )=25.585 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.768 E(kin)=7116.616 temperature=500.209 | | Etotal =-9021.384 grad(E)=34.954 E(BOND)=2218.479 E(ANGL)=2023.299 | | E(DIHE)=1483.365 E(IMPR)=238.703 E(VDW )=268.004 E(ELEC)=-15305.650 | | E(HARM)=0.000 E(CDIH)=15.294 E(NCS )=0.000 E(NOE )=37.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.023 E(kin)=41.171 temperature=2.894 | | Etotal =43.888 grad(E)=0.315 E(BOND)=48.921 E(ANGL)=34.165 | | E(DIHE)=14.190 E(IMPR)=5.186 E(VDW )=18.777 E(ELEC)=29.171 | | E(HARM)=0.000 E(CDIH)=4.512 E(NCS )=0.000 E(NOE )=4.750 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1459.558 E(kin)=7121.074 temperature=500.522 | | Etotal =-8580.632 grad(E)=35.420 E(BOND)=2276.244 E(ANGL)=2047.230 | | E(DIHE)=1536.991 E(IMPR)=227.150 E(VDW )=389.209 E(ELEC)=-15109.822 | | E(HARM)=0.000 E(CDIH)=16.961 E(NCS )=0.000 E(NOE )=35.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=491.407 E(kin)=50.666 temperature=3.561 | | Etotal =488.866 grad(E)=0.627 E(BOND)=81.585 E(ANGL)=57.479 | | E(DIHE)=77.495 E(IMPR)=14.024 E(VDW )=96.753 E(ELEC)=296.094 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=7.021 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 573122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573388 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-1778.973 E(kin)=7165.624 temperature=503.653 | | Etotal =-8944.597 grad(E)=35.003 E(BOND)=2174.475 E(ANGL)=2019.430 | | E(DIHE)=1504.224 E(IMPR)=234.523 E(VDW )=228.090 E(ELEC)=-15145.520 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=24.212 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1848.532 E(kin)=7102.031 temperature=499.184 | | Etotal =-8950.562 grad(E)=35.073 E(BOND)=2220.940 E(ANGL)=2033.801 | | E(DIHE)=1506.535 E(IMPR)=234.590 E(VDW )=228.090 E(ELEC)=-15219.057 | | E(HARM)=0.000 E(CDIH)=15.733 E(NCS )=0.000 E(NOE )=28.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=47.651 E(kin)=39.388 temperature=2.768 | | Etotal =62.293 grad(E)=0.230 E(BOND)=49.883 E(ANGL)=42.223 | | E(DIHE)=9.342 E(IMPR)=4.259 E(VDW )=28.429 E(ELEC)=99.881 | | E(HARM)=0.000 E(CDIH)=4.659 E(NCS )=0.000 E(NOE )=3.667 | | 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 1300 steps ----------------------------- | E(kin)+E(total)=-1474.518 E(kin)=7120.342 temperature=500.471 | | Etotal =-8594.860 grad(E)=35.406 E(BOND)=2274.117 E(ANGL)=2046.714 | | E(DIHE)=1535.820 E(IMPR)=227.436 E(VDW )=383.012 E(ELEC)=-15114.023 | | E(HARM)=0.000 E(CDIH)=16.914 E(NCS )=0.000 E(NOE )=35.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=487.726 E(kin)=50.412 temperature=3.543 | | Etotal =484.777 grad(E)=0.620 E(BOND)=81.295 E(ANGL)=57.026 | | E(DIHE)=76.237 E(IMPR)=13.851 E(VDW )=99.961 E(ELEC)=291.761 | | E(HARM)=0.000 E(CDIH)=4.814 E(NCS )=0.000 E(NOE )=7.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 573929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-1849.539 E(kin)=7080.502 temperature=497.670 | | Etotal =-8930.040 grad(E)=35.210 E(BOND)=2243.727 E(ANGL)=2029.880 | | E(DIHE)=1474.041 E(IMPR)=234.133 E(VDW )=145.661 E(ELEC)=-15102.233 | | E(HARM)=0.000 E(CDIH)=9.080 E(NCS )=0.000 E(NOE )=35.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1869.580 E(kin)=7120.453 temperature=500.478 | | Etotal =-8990.034 grad(E)=35.103 E(BOND)=2220.383 E(ANGL)=2011.894 | | E(DIHE)=1495.024 E(IMPR)=226.278 E(VDW )=165.525 E(ELEC)=-15159.452 | | E(HARM)=0.000 E(CDIH)=18.255 E(NCS )=0.000 E(NOE )=32.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.784 E(kin)=50.553 temperature=3.553 | | Etotal =58.042 grad(E)=0.221 E(BOND)=42.153 E(ANGL)=43.009 | | E(DIHE)=12.704 E(IMPR)=8.282 E(VDW )=22.412 E(ELEC)=50.824 | | E(HARM)=0.000 E(CDIH)=5.293 E(NCS )=0.000 E(NOE )=7.552 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1489.150 E(kin)=7120.346 temperature=500.471 | | Etotal =-8609.496 grad(E)=35.395 E(BOND)=2272.126 E(ANGL)=2045.424 | | E(DIHE)=1534.309 E(IMPR)=227.393 E(VDW )=374.957 E(ELEC)=-15115.706 | | E(HARM)=0.000 E(CDIH)=16.964 E(NCS )=0.000 E(NOE )=35.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=484.469 E(kin)=50.417 temperature=3.544 | | Etotal =481.662 grad(E)=0.613 E(BOND)=80.827 E(ANGL)=56.950 | | E(DIHE)=75.248 E(IMPR)=13.687 E(VDW )=106.431 E(ELEC)=286.603 | | E(HARM)=0.000 E(CDIH)=4.839 E(NCS )=0.000 E(NOE )=7.081 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574608 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575390 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1908.652 E(kin)=7163.156 temperature=503.480 | | Etotal =-9071.807 grad(E)=34.799 E(BOND)=2217.950 E(ANGL)=2024.413 | | E(DIHE)=1485.465 E(IMPR)=229.540 E(VDW )=189.050 E(ELEC)=-15268.701 | | E(HARM)=0.000 E(CDIH)=16.170 E(NCS )=0.000 E(NOE )=34.306 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1846.890 E(kin)=7122.303 temperature=500.608 | | Etotal =-8969.193 grad(E)=35.166 E(BOND)=2220.515 E(ANGL)=2047.935 | | E(DIHE)=1481.303 E(IMPR)=235.404 E(VDW )=166.825 E(ELEC)=-15170.933 | | E(HARM)=0.000 E(CDIH)=16.708 E(NCS )=0.000 E(NOE )=33.050 | | 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)=29.270 E(kin)=40.817 temperature=2.869 | | Etotal =53.532 grad(E)=0.296 E(BOND)=38.197 E(ANGL)=30.082 | | E(DIHE)=6.730 E(IMPR)=3.886 E(VDW )=23.922 E(ELEC)=45.219 | | E(HARM)=0.000 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=6.020 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1501.927 E(kin)=7120.416 temperature=500.476 | | Etotal =-8622.343 grad(E)=35.387 E(BOND)=2270.283 E(ANGL)=2045.514 | | E(DIHE)=1532.416 E(IMPR)=227.679 E(VDW )=367.523 E(ELEC)=-15117.678 | | E(HARM)=0.000 E(CDIH)=16.955 E(NCS )=0.000 E(NOE )=34.966 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=480.381 E(kin)=50.107 temperature=3.522 | | Etotal =477.777 grad(E)=0.606 E(BOND)=80.271 E(ANGL)=56.214 | | E(DIHE)=74.554 E(IMPR)=13.542 E(VDW )=111.514 E(ELEC)=281.755 | | E(HARM)=0.000 E(CDIH)=4.860 E(NCS )=0.000 E(NOE )=7.056 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 575800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-1893.065 E(kin)=7069.190 temperature=496.875 | | Etotal =-8962.255 grad(E)=35.318 E(BOND)=2253.761 E(ANGL)=1996.562 | | E(DIHE)=1492.640 E(IMPR)=212.684 E(VDW )=253.961 E(ELEC)=-15228.559 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=44.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1954.409 E(kin)=7110.854 temperature=499.804 | | Etotal =-9065.262 grad(E)=35.078 E(BOND)=2216.647 E(ANGL)=1988.701 | | E(DIHE)=1497.133 E(IMPR)=223.210 E(VDW )=226.728 E(ELEC)=-15266.671 | | E(HARM)=0.000 E(CDIH)=17.046 E(NCS )=0.000 E(NOE )=31.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.806 E(kin)=51.294 temperature=3.605 | | Etotal =59.300 grad(E)=0.252 E(BOND)=34.106 E(ANGL)=38.277 | | E(DIHE)=6.753 E(IMPR)=8.065 E(VDW )=25.070 E(ELEC)=28.289 | | E(HARM)=0.000 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1517.529 E(kin)=7120.086 temperature=500.453 | | Etotal =-8637.616 grad(E)=35.376 E(BOND)=2268.434 E(ANGL)=2043.555 | | E(DIHE)=1531.199 E(IMPR)=227.525 E(VDW )=362.668 E(ELEC)=-15122.816 | | E(HARM)=0.000 E(CDIH)=16.958 E(NCS )=0.000 E(NOE )=34.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=479.230 E(kin)=50.179 temperature=3.527 | | Etotal =476.500 grad(E)=0.600 E(BOND)=79.732 E(ANGL)=56.648 | | E(DIHE)=73.551 E(IMPR)=13.415 E(VDW )=112.642 E(ELEC)=278.235 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=7.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 577057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1913.884 E(kin)=7058.206 temperature=496.103 | | Etotal =-8972.091 grad(E)=35.239 E(BOND)=2272.527 E(ANGL)=2017.307 | | E(DIHE)=1487.288 E(IMPR)=233.127 E(VDW )=136.026 E(ELEC)=-15162.574 | | E(HARM)=0.000 E(CDIH)=14.669 E(NCS )=0.000 E(NOE )=29.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1908.975 E(kin)=7115.886 temperature=500.157 | | Etotal =-9024.861 grad(E)=35.118 E(BOND)=2221.445 E(ANGL)=2015.522 | | E(DIHE)=1484.932 E(IMPR)=223.862 E(VDW )=213.635 E(ELEC)=-15235.261 | | E(HARM)=0.000 E(CDIH)=14.017 E(NCS )=0.000 E(NOE )=36.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.270 E(kin)=38.343 temperature=2.695 | | Etotal =46.943 grad(E)=0.226 E(BOND)=39.932 E(ANGL)=39.464 | | E(DIHE)=7.912 E(IMPR)=4.617 E(VDW )=46.049 E(ELEC)=31.683 | | E(HARM)=0.000 E(CDIH)=4.342 E(NCS )=0.000 E(NOE )=4.666 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1530.578 E(kin)=7119.946 temperature=500.443 | | Etotal =-8650.524 grad(E)=35.368 E(BOND)=2266.867 E(ANGL)=2042.620 | | E(DIHE)=1529.657 E(IMPR)=227.403 E(VDW )=357.701 E(ELEC)=-15126.564 | | E(HARM)=0.000 E(CDIH)=16.860 E(NCS )=0.000 E(NOE )=34.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=476.420 E(kin)=49.835 temperature=3.503 | | Etotal =473.698 grad(E)=0.593 E(BOND)=79.181 E(ANGL)=56.385 | | E(DIHE)=72.804 E(IMPR)=13.233 E(VDW )=114.244 E(ELEC)=274.363 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=6.951 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 578158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578451 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 578707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1868.991 E(kin)=7067.566 temperature=496.761 | | Etotal =-8936.556 grad(E)=35.307 E(BOND)=2238.384 E(ANGL)=2075.544 | | E(DIHE)=1476.819 E(IMPR)=207.464 E(VDW )=197.930 E(ELEC)=-15183.359 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=35.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1865.508 E(kin)=7108.781 temperature=499.658 | | Etotal =-8974.289 grad(E)=35.126 E(BOND)=2230.236 E(ANGL)=2016.602 | | E(DIHE)=1485.527 E(IMPR)=222.624 E(VDW )=187.449 E(ELEC)=-15168.811 | | E(HARM)=0.000 E(CDIH)=17.507 E(NCS )=0.000 E(NOE )=34.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.072 E(kin)=47.667 temperature=3.350 | | Etotal =55.564 grad(E)=0.250 E(BOND)=42.799 E(ANGL)=33.802 | | E(DIHE)=4.133 E(IMPR)=10.081 E(VDW )=33.082 E(ELEC)=36.978 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=4.407 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1541.382 E(kin)=7119.586 temperature=500.417 | | Etotal =-8660.968 grad(E)=35.360 E(BOND)=2265.686 E(ANGL)=2041.781 | | E(DIHE)=1528.233 E(IMPR)=227.249 E(VDW )=352.209 E(ELEC)=-15127.927 | | E(HARM)=0.000 E(CDIH)=16.881 E(NCS )=0.000 E(NOE )=34.921 | | 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 1550 steps ----------------------- | E(kin)+E(total)=472.441 E(kin)=49.806 temperature=3.501 | | Etotal =469.599 grad(E)=0.586 E(BOND)=78.538 E(ANGL)=55.988 | | E(DIHE)=72.047 E(IMPR)=13.170 E(VDW )=116.494 E(ELEC)=270.087 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=6.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 579471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579657 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1813.361 E(kin)=7125.363 temperature=500.823 | | Etotal =-8938.724 grad(E)=35.429 E(BOND)=2270.821 E(ANGL)=2073.836 | | E(DIHE)=1471.267 E(IMPR)=215.318 E(VDW )=188.102 E(ELEC)=-15210.238 | | E(HARM)=0.000 E(CDIH)=17.640 E(NCS )=0.000 E(NOE )=34.530 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1829.187 E(kin)=7108.384 temperature=499.630 | | Etotal =-8937.571 grad(E)=35.117 E(BOND)=2238.276 E(ANGL)=2041.160 | | E(DIHE)=1481.334 E(IMPR)=211.786 E(VDW )=229.609 E(ELEC)=-15191.692 | | E(HARM)=0.000 E(CDIH)=16.546 E(NCS )=0.000 E(NOE )=35.410 | | 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)=24.744 E(kin)=35.912 temperature=2.524 | | Etotal =39.209 grad(E)=0.192 E(BOND)=44.940 E(ANGL)=31.017 | | E(DIHE)=4.300 E(IMPR)=4.714 E(VDW )=21.934 E(ELEC)=30.827 | | E(HARM)=0.000 E(CDIH)=3.572 E(NCS )=0.000 E(NOE )=3.865 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1550.376 E(kin)=7119.236 temperature=500.393 | | Etotal =-8669.612 grad(E)=35.352 E(BOND)=2264.829 E(ANGL)=2041.762 | | E(DIHE)=1526.768 E(IMPR)=226.766 E(VDW )=348.377 E(ELEC)=-15129.919 | | E(HARM)=0.000 E(CDIH)=16.870 E(NCS )=0.000 E(NOE )=34.936 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=467.710 E(kin)=49.469 temperature=3.477 | | Etotal =464.754 grad(E)=0.580 E(BOND)=77.855 E(ANGL)=55.379 | | E(DIHE)=71.385 E(IMPR)=13.265 E(VDW )=116.691 E(ELEC)=266.120 | | E(HARM)=0.000 E(CDIH)=4.788 E(NCS )=0.000 E(NOE )=6.810 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580761 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581092 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2035.424 E(kin)=7100.817 temperature=499.098 | | Etotal =-9136.241 grad(E)=35.453 E(BOND)=2263.920 E(ANGL)=1940.518 | | E(DIHE)=1464.602 E(IMPR)=217.426 E(VDW )=160.685 E(ELEC)=-15226.666 | | E(HARM)=0.000 E(CDIH)=17.231 E(NCS )=0.000 E(NOE )=26.044 | | 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)=-1917.753 E(kin)=7141.982 temperature=501.992 | | Etotal =-9059.735 grad(E)=35.048 E(BOND)=2240.925 E(ANGL)=2001.925 | | E(DIHE)=1464.913 E(IMPR)=220.892 E(VDW )=157.317 E(ELEC)=-15198.058 | | E(HARM)=0.000 E(CDIH)=15.895 E(NCS )=0.000 E(NOE )=36.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=68.125 E(kin)=52.761 temperature=3.708 | | Etotal =87.959 grad(E)=0.327 E(BOND)=38.939 E(ANGL)=40.151 | | E(DIHE)=9.862 E(IMPR)=5.059 E(VDW )=39.745 E(ELEC)=45.558 | | E(HARM)=0.000 E(CDIH)=4.703 E(NCS )=0.000 E(NOE )=4.809 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1561.508 E(kin)=7119.925 temperature=500.441 | | Etotal =-8681.434 grad(E)=35.343 E(BOND)=2264.105 E(ANGL)=2040.554 | | E(DIHE)=1524.893 E(IMPR)=226.588 E(VDW )=342.588 E(ELEC)=-15131.984 | | E(HARM)=0.000 E(CDIH)=16.841 E(NCS )=0.000 E(NOE )=34.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=465.006 E(kin)=49.725 temperature=3.495 | | Etotal =462.771 grad(E)=0.576 E(BOND)=77.074 E(ANGL)=55.402 | | E(DIHE)=71.111 E(IMPR)=13.131 E(VDW )=119.686 E(ELEC)=262.437 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=6.763 | | 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 581416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581884 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582250 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582451 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1947.747 E(kin)=7155.477 temperature=502.940 | | Etotal =-9103.224 grad(E)=35.178 E(BOND)=2268.096 E(ANGL)=2012.313 | | E(DIHE)=1467.399 E(IMPR)=211.874 E(VDW )=238.881 E(ELEC)=-15350.539 | | E(HARM)=0.000 E(CDIH)=13.870 E(NCS )=0.000 E(NOE )=34.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1984.307 E(kin)=7103.137 temperature=499.261 | | Etotal =-9087.444 grad(E)=35.004 E(BOND)=2233.626 E(ANGL)=1973.774 | | E(DIHE)=1465.670 E(IMPR)=219.658 E(VDW )=210.680 E(ELEC)=-15238.810 | | E(HARM)=0.000 E(CDIH)=16.695 E(NCS )=0.000 E(NOE )=31.262 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.342 E(kin)=49.029 temperature=3.446 | | Etotal =59.075 grad(E)=0.399 E(BOND)=41.510 E(ANGL)=40.890 | | E(DIHE)=5.991 E(IMPR)=5.407 E(VDW )=31.896 E(ELEC)=45.209 | | E(HARM)=0.000 E(CDIH)=3.471 E(NCS )=0.000 E(NOE )=4.159 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1573.944 E(kin)=7119.432 temperature=500.407 | | Etotal =-8693.375 grad(E)=35.333 E(BOND)=2263.208 E(ANGL)=2038.590 | | E(DIHE)=1523.151 E(IMPR)=226.384 E(VDW )=338.708 E(ELEC)=-15135.126 | | E(HARM)=0.000 E(CDIH)=16.836 E(NCS )=0.000 E(NOE )=34.873 | | 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 1700 steps ----------------------- | E(kin)+E(total)=463.704 E(kin)=49.786 temperature=3.499 | | Etotal =461.158 grad(E)=0.575 E(BOND)=76.439 E(ANGL)=56.175 | | E(DIHE)=70.775 E(IMPR)=13.023 E(VDW )=120.125 E(ELEC)=259.294 | | E(HARM)=0.000 E(CDIH)=4.755 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583184 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583419 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583652 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1992.307 E(kin)=7099.411 temperature=498.999 | | Etotal =-9091.719 grad(E)=34.860 E(BOND)=2214.063 E(ANGL)=1998.434 | | E(DIHE)=1461.613 E(IMPR)=224.758 E(VDW )=268.850 E(ELEC)=-15312.824 | | E(HARM)=0.000 E(CDIH)=14.899 E(NCS )=0.000 E(NOE )=38.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1999.677 E(kin)=7117.196 temperature=500.249 | | Etotal =-9116.874 grad(E)=35.033 E(BOND)=2236.391 E(ANGL)=1999.552 | | E(DIHE)=1451.121 E(IMPR)=216.935 E(VDW )=205.535 E(ELEC)=-15277.579 | | E(HARM)=0.000 E(CDIH)=16.310 E(NCS )=0.000 E(NOE )=34.862 | | 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)=26.730 E(kin)=53.656 temperature=3.771 | | Etotal =57.418 grad(E)=0.416 E(BOND)=40.225 E(ANGL)=40.482 | | E(DIHE)=8.573 E(IMPR)=2.961 E(VDW )=37.296 E(ELEC)=37.179 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=4.533 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1586.107 E(kin)=7119.368 temperature=500.402 | | Etotal =-8705.475 grad(E)=35.324 E(BOND)=2262.442 E(ANGL)=2037.475 | | E(DIHE)=1521.093 E(IMPR)=226.114 E(VDW )=334.903 E(ELEC)=-15139.196 | | E(HARM)=0.000 E(CDIH)=16.821 E(NCS )=0.000 E(NOE )=34.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=462.525 E(kin)=49.902 temperature=3.507 | | Etotal =460.068 grad(E)=0.573 E(BOND)=75.777 E(ANGL)=56.165 | | E(DIHE)=70.797 E(IMPR)=12.941 E(VDW )=120.622 E(ELEC)=256.740 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=6.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584470 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584516 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1967.049 E(kin)=7131.660 temperature=501.266 | | Etotal =-9098.709 grad(E)=34.416 E(BOND)=2194.659 E(ANGL)=1987.690 | | E(DIHE)=1491.202 E(IMPR)=241.035 E(VDW )=145.483 E(ELEC)=-15199.326 | | E(HARM)=0.000 E(CDIH)=15.723 E(NCS )=0.000 E(NOE )=24.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1944.165 E(kin)=7110.086 temperature=499.750 | | Etotal =-9054.251 grad(E)=35.146 E(BOND)=2243.261 E(ANGL)=1982.813 | | E(DIHE)=1477.179 E(IMPR)=224.873 E(VDW )=228.404 E(ELEC)=-15260.703 | | E(HARM)=0.000 E(CDIH)=19.156 E(NCS )=0.000 E(NOE )=30.767 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.029 E(kin)=47.818 temperature=3.361 | | Etotal =51.343 grad(E)=0.280 E(BOND)=41.362 E(ANGL)=36.340 | | E(DIHE)=12.650 E(IMPR)=9.166 E(VDW )=37.099 E(ELEC)=32.558 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=9.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1596.053 E(kin)=7119.110 temperature=500.384 | | Etotal =-8715.163 grad(E)=35.319 E(BOND)=2261.909 E(ANGL)=2035.957 | | E(DIHE)=1519.873 E(IMPR)=226.079 E(VDW )=331.945 E(ELEC)=-15142.571 | | E(HARM)=0.000 E(CDIH)=16.886 E(NCS )=0.000 E(NOE )=34.758 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=459.865 E(kin)=49.869 temperature=3.505 | | Etotal =457.320 grad(E)=0.567 E(BOND)=75.101 E(ANGL)=56.430 | | E(DIHE)=70.210 E(IMPR)=12.853 E(VDW )=120.375 E(ELEC)=253.993 | | E(HARM)=0.000 E(CDIH)=4.754 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1897.752 E(kin)=7072.809 temperature=497.130 | | Etotal =-8970.561 grad(E)=35.135 E(BOND)=2228.393 E(ANGL)=1969.420 | | E(DIHE)=1477.624 E(IMPR)=238.292 E(VDW )=130.361 E(ELEC)=-15078.722 | | E(HARM)=0.000 E(CDIH)=31.343 E(NCS )=0.000 E(NOE )=32.729 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1929.763 E(kin)=7104.945 temperature=499.388 | | Etotal =-9034.709 grad(E)=35.162 E(BOND)=2236.715 E(ANGL)=1987.884 | | E(DIHE)=1489.268 E(IMPR)=225.026 E(VDW )=186.949 E(ELEC)=-15207.106 | | E(HARM)=0.000 E(CDIH)=18.516 E(NCS )=0.000 E(NOE )=28.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.112 E(kin)=38.229 temperature=2.687 | | Etotal =42.319 grad(E)=0.330 E(BOND)=44.720 E(ANGL)=34.608 | | E(DIHE)=8.562 E(IMPR)=10.415 E(VDW )=40.486 E(ELEC)=66.111 | | E(HARM)=0.000 E(CDIH)=3.616 E(NCS )=0.000 E(NOE )=4.483 | | 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 1850 steps ----------------------------- | E(kin)+E(total)=-1605.073 E(kin)=7118.727 temperature=500.357 | | Etotal =-8723.800 grad(E)=35.315 E(BOND)=2261.228 E(ANGL)=2034.657 | | E(DIHE)=1519.046 E(IMPR)=226.051 E(VDW )=328.026 E(ELEC)=-15144.316 | | E(HARM)=0.000 E(CDIH)=16.930 E(NCS )=0.000 E(NOE )=34.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=456.830 E(kin)=49.643 temperature=3.489 | | Etotal =454.118 grad(E)=0.563 E(BOND)=74.555 E(ANGL)=56.492 | | E(DIHE)=69.447 E(IMPR)=12.794 E(VDW )=121.225 E(ELEC)=250.991 | | E(HARM)=0.000 E(CDIH)=4.734 E(NCS )=0.000 E(NOE )=6.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584925 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585010 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584742 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584391 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1898.198 E(kin)=7140.611 temperature=501.895 | | Etotal =-9038.809 grad(E)=35.055 E(BOND)=2163.989 E(ANGL)=2036.199 | | E(DIHE)=1458.225 E(IMPR)=219.613 E(VDW )=193.166 E(ELEC)=-15165.016 | | E(HARM)=0.000 E(CDIH)=15.442 E(NCS )=0.000 E(NOE )=39.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1907.644 E(kin)=7115.459 temperature=500.127 | | Etotal =-9023.103 grad(E)=35.192 E(BOND)=2241.649 E(ANGL)=2000.854 | | E(DIHE)=1468.472 E(IMPR)=226.343 E(VDW )=156.914 E(ELEC)=-15164.208 | | E(HARM)=0.000 E(CDIH)=16.369 E(NCS )=0.000 E(NOE )=30.504 | | 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)=21.608 E(kin)=33.044 temperature=2.323 | | Etotal =36.659 grad(E)=0.185 E(BOND)=43.868 E(ANGL)=37.584 | | E(DIHE)=4.710 E(IMPR)=5.165 E(VDW )=35.427 E(ELEC)=55.608 | | E(HARM)=0.000 E(CDIH)=4.321 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1613.035 E(kin)=7118.641 temperature=500.351 | | Etotal =-8731.676 grad(E)=35.312 E(BOND)=2260.713 E(ANGL)=2033.768 | | E(DIHE)=1517.715 E(IMPR)=226.059 E(VDW )=323.523 E(ELEC)=-15144.839 | | E(HARM)=0.000 E(CDIH)=16.915 E(NCS )=0.000 E(NOE )=34.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=453.387 E(kin)=49.281 temperature=3.464 | | Etotal =450.696 grad(E)=0.557 E(BOND)=73.977 E(ANGL)=56.337 | | E(DIHE)=69.008 E(IMPR)=12.652 E(VDW )=122.850 E(ELEC)=247.851 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=6.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584109 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1836.291 E(kin)=7174.784 temperature=504.297 | | Etotal =-9011.075 grad(E)=35.119 E(BOND)=2179.598 E(ANGL)=1971.388 | | E(DIHE)=1449.361 E(IMPR)=229.383 E(VDW )=177.203 E(ELEC)=-15069.180 | | E(HARM)=0.000 E(CDIH)=12.197 E(NCS )=0.000 E(NOE )=38.976 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1880.574 E(kin)=7106.276 temperature=499.482 | | Etotal =-8986.850 grad(E)=35.308 E(BOND)=2259.766 E(ANGL)=1987.955 | | E(DIHE)=1451.189 E(IMPR)=225.292 E(VDW )=174.864 E(ELEC)=-15138.720 | | E(HARM)=0.000 E(CDIH)=16.983 E(NCS )=0.000 E(NOE )=35.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.051 E(kin)=42.125 temperature=2.961 | | Etotal =47.359 grad(E)=0.203 E(BOND)=42.559 E(ANGL)=30.422 | | E(DIHE)=6.753 E(IMPR)=5.560 E(VDW )=16.685 E(ELEC)=49.060 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=5.445 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1619.895 E(kin)=7118.324 temperature=500.329 | | Etotal =-8738.219 grad(E)=35.312 E(BOND)=2260.689 E(ANGL)=2032.593 | | E(DIHE)=1516.010 E(IMPR)=226.039 E(VDW )=319.711 E(ELEC)=-15144.682 | | E(HARM)=0.000 E(CDIH)=16.917 E(NCS )=0.000 E(NOE )=34.504 | | 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 1950 steps ----------------------- | E(kin)+E(total)=449.551 E(kin)=49.149 temperature=3.455 | | Etotal =446.769 grad(E)=0.550 E(BOND)=73.340 E(ANGL)=56.291 | | E(DIHE)=68.932 E(IMPR)=12.522 E(VDW )=123.549 E(ELEC)=244.781 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=6.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1951.805 E(kin)=7070.654 temperature=496.978 | | Etotal =-9022.459 grad(E)=35.245 E(BOND)=2202.549 E(ANGL)=1966.834 | | E(DIHE)=1460.390 E(IMPR)=220.111 E(VDW )=268.870 E(ELEC)=-15186.554 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=32.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1905.264 E(kin)=7126.106 temperature=500.876 | | Etotal =-9031.370 grad(E)=35.321 E(BOND)=2261.438 E(ANGL)=1978.050 | | E(DIHE)=1463.702 E(IMPR)=224.519 E(VDW )=237.080 E(ELEC)=-15249.786 | | E(HARM)=0.000 E(CDIH)=15.137 E(NCS )=0.000 E(NOE )=38.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.520 E(kin)=49.815 temperature=3.501 | | Etotal =71.087 grad(E)=0.395 E(BOND)=40.366 E(ANGL)=42.695 | | E(DIHE)=7.803 E(IMPR)=5.403 E(VDW )=23.959 E(ELEC)=51.566 | | E(HARM)=0.000 E(CDIH)=4.052 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 2000 steps ----------------------------- | E(kin)+E(total)=-1627.029 E(kin)=7118.519 temperature=500.342 | | Etotal =-8745.548 grad(E)=35.312 E(BOND)=2260.708 E(ANGL)=2031.229 | | E(DIHE)=1514.702 E(IMPR)=226.001 E(VDW )=317.646 E(ELEC)=-15147.310 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=34.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=446.213 E(kin)=49.181 temperature=3.457 | | Etotal =443.659 grad(E)=0.547 E(BOND)=72.698 E(ANGL)=56.635 | | E(DIHE)=68.565 E(IMPR)=12.396 E(VDW )=122.734 E(ELEC)=242.395 | | E(HARM)=0.000 E(CDIH)=4.713 E(NCS )=0.000 E(NOE )=6.782 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4773 SELRPN: 0 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.02217 -0.02023 -0.00470 ang. mom. [amu A/ps] :-532328.78978 -34679.69516 86076.70516 kin. ener. [Kcal/mol] : 0.26317 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 12493 exclusions, 4287 interactions(1-4) and 8206 GB exclusions NBONDS: found 583599 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)=-814.189 E(kin)=7134.470 temperature=501.464 | | Etotal =-7948.659 grad(E)=34.740 E(BOND)=2159.939 E(ANGL)=2021.606 | | E(DIHE)=2433.984 E(IMPR)=308.155 E(VDW )=268.870 E(ELEC)=-15186.554 | | E(HARM)=0.000 E(CDIH)=12.621 E(NCS )=0.000 E(NOE )=32.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583739 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583571 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-912.197 E(kin)=7093.224 temperature=498.565 | | Etotal =-8005.421 grad(E)=35.805 E(BOND)=2274.576 E(ANGL)=2029.857 | | E(DIHE)=2333.993 E(IMPR)=281.301 E(VDW )=302.656 E(ELEC)=-15269.560 | | E(HARM)=0.000 E(CDIH)=15.399 E(NCS )=0.000 E(NOE )=26.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-887.869 E(kin)=7126.490 temperature=500.903 | | Etotal =-8014.359 grad(E)=35.591 E(BOND)=2304.641 E(ANGL)=2016.996 | | E(DIHE)=2351.277 E(IMPR)=282.409 E(VDW )=295.686 E(ELEC)=-15317.776 | | E(HARM)=0.000 E(CDIH)=17.992 E(NCS )=0.000 E(NOE )=34.417 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.173 E(kin)=52.041 temperature=3.658 | | Etotal =76.069 grad(E)=0.299 E(BOND)=38.819 E(ANGL)=39.893 | | E(DIHE)=18.715 E(IMPR)=12.559 E(VDW )=23.703 E(ELEC)=44.498 | | E(HARM)=0.000 E(CDIH)=5.362 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584312 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584289 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-929.866 E(kin)=7133.327 temperature=501.383 | | Etotal =-8063.193 grad(E)=35.343 E(BOND)=2222.271 E(ANGL)=2063.064 | | E(DIHE)=2289.083 E(IMPR)=282.529 E(VDW )=105.742 E(ELEC)=-15075.752 | | E(HARM)=0.000 E(CDIH)=8.250 E(NCS )=0.000 E(NOE )=41.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-922.814 E(kin)=7116.501 temperature=500.201 | | Etotal =-8039.314 grad(E)=35.565 E(BOND)=2295.479 E(ANGL)=2030.064 | | E(DIHE)=2322.172 E(IMPR)=284.742 E(VDW )=167.592 E(ELEC)=-15192.176 | | E(HARM)=0.000 E(CDIH)=16.426 E(NCS )=0.000 E(NOE )=36.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.189 E(kin)=59.412 temperature=4.176 | | Etotal =64.803 grad(E)=0.538 E(BOND)=58.440 E(ANGL)=45.762 | | E(DIHE)=15.156 E(IMPR)=5.289 E(VDW )=70.079 E(ELEC)=76.338 | | E(HARM)=0.000 E(CDIH)=3.843 E(NCS )=0.000 E(NOE )=6.858 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-905.341 E(kin)=7121.495 temperature=500.552 | | Etotal =-8026.837 grad(E)=35.578 E(BOND)=2300.060 E(ANGL)=2023.530 | | E(DIHE)=2336.724 E(IMPR)=283.575 E(VDW )=231.639 E(ELEC)=-15254.976 | | E(HARM)=0.000 E(CDIH)=17.209 E(NCS )=0.000 E(NOE )=35.402 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=52.794 E(kin)=56.071 temperature=3.941 | | Etotal =71.754 grad(E)=0.435 E(BOND)=49.821 E(ANGL)=43.422 | | E(DIHE)=22.400 E(IMPR)=9.706 E(VDW )=82.695 E(ELEC)=88.587 | | E(HARM)=0.000 E(CDIH)=4.730 E(NCS )=0.000 E(NOE )=6.877 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 584551 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-988.384 E(kin)=7107.713 temperature=499.583 | | Etotal =-8096.096 grad(E)=35.361 E(BOND)=2274.412 E(ANGL)=2028.457 | | E(DIHE)=2285.260 E(IMPR)=272.568 E(VDW )=241.889 E(ELEC)=-15258.633 | | E(HARM)=0.000 E(CDIH)=22.736 E(NCS )=0.000 E(NOE )=37.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-937.445 E(kin)=7121.167 temperature=500.529 | | Etotal =-8058.612 grad(E)=35.536 E(BOND)=2292.909 E(ANGL)=2022.482 | | E(DIHE)=2298.306 E(IMPR)=275.580 E(VDW )=175.225 E(ELEC)=-15174.455 | | E(HARM)=0.000 E(CDIH)=14.254 E(NCS )=0.000 E(NOE )=37.087 | | 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)=31.046 E(kin)=51.874 temperature=3.646 | | Etotal =59.086 grad(E)=0.300 E(BOND)=43.917 E(ANGL)=29.363 | | E(DIHE)=8.326 E(IMPR)=10.296 E(VDW )=41.686 E(ELEC)=52.874 | | E(HARM)=0.000 E(CDIH)=3.877 E(NCS )=0.000 E(NOE )=4.985 | | 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)=-916.043 E(kin)=7121.386 temperature=500.544 | | Etotal =-8037.428 grad(E)=35.564 E(BOND)=2297.676 E(ANGL)=2023.181 | | E(DIHE)=2323.918 E(IMPR)=280.910 E(VDW )=212.834 E(ELEC)=-15228.136 | | E(HARM)=0.000 E(CDIH)=16.224 E(NCS )=0.000 E(NOE )=35.964 | | 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 150 steps ----------------------- | E(kin)+E(total)=49.076 E(kin)=54.708 temperature=3.845 | | Etotal =69.430 grad(E)=0.396 E(BOND)=48.052 E(ANGL)=39.302 | | E(DIHE)=26.184 E(IMPR)=10.600 E(VDW )=76.456 E(ELEC)=87.204 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=6.360 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585208 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585303 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1039.067 E(kin)=7054.722 temperature=495.858 | | Etotal =-8093.789 grad(E)=35.743 E(BOND)=2317.784 E(ANGL)=2027.509 | | E(DIHE)=2275.763 E(IMPR)=263.264 E(VDW )=212.029 E(ELEC)=-15243.850 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=35.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-989.067 E(kin)=7119.857 temperature=500.436 | | Etotal =-8108.924 grad(E)=35.423 E(BOND)=2298.418 E(ANGL)=2015.210 | | E(DIHE)=2292.932 E(IMPR)=254.988 E(VDW )=225.683 E(ELEC)=-15247.001 | | E(HARM)=0.000 E(CDIH)=16.330 E(NCS )=0.000 E(NOE )=34.516 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.830 E(kin)=37.389 temperature=2.628 | | Etotal =46.771 grad(E)=0.256 E(BOND)=45.092 E(ANGL)=35.655 | | E(DIHE)=15.032 E(IMPR)=8.922 E(VDW )=38.559 E(ELEC)=36.644 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=5.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-934.299 E(kin)=7121.004 temperature=500.517 | | Etotal =-8055.302 grad(E)=35.529 E(BOND)=2297.862 E(ANGL)=2021.188 | | E(DIHE)=2316.172 E(IMPR)=274.430 E(VDW )=216.046 E(ELEC)=-15232.852 | | E(HARM)=0.000 E(CDIH)=16.250 E(NCS )=0.000 E(NOE )=35.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=54.409 E(kin)=50.938 temperature=3.580 | | Etotal =71.559 grad(E)=0.371 E(BOND)=47.330 E(ANGL)=38.577 | | E(DIHE)=27.399 E(IMPR)=15.171 E(VDW )=69.186 E(ELEC)=78.140 | | E(HARM)=0.000 E(CDIH)=4.680 E(NCS )=0.000 E(NOE )=6.097 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.02319 0.07806 -0.06552 ang. mom. [amu A/ps] : 124188.73580 103825.42128-129644.91417 kin. ener. [Kcal/mol] : 3.11555 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-1376.227 E(kin)=6598.111 temperature=463.764 | | Etotal =-7974.338 grad(E)=35.213 E(BOND)=2271.918 E(ANGL)=2087.520 | | E(DIHE)=2275.763 E(IMPR)=368.570 E(VDW )=212.029 E(ELEC)=-15243.850 | | E(HARM)=0.000 E(CDIH)=18.335 E(NCS )=0.000 E(NOE )=35.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1681.348 E(kin)=6744.576 temperature=474.059 | | Etotal =-8425.924 grad(E)=34.686 E(BOND)=2276.766 E(ANGL)=1870.978 | | E(DIHE)=2304.955 E(IMPR)=313.801 E(VDW )=221.006 E(ELEC)=-15471.489 | | E(HARM)=0.000 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=43.954 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1544.186 E(kin)=6798.341 temperature=477.838 | | Etotal =-8342.528 grad(E)=34.902 E(BOND)=2234.674 E(ANGL)=1946.039 | | E(DIHE)=2298.296 E(IMPR)=299.366 E(VDW )=201.915 E(ELEC)=-15380.553 | | E(HARM)=0.000 E(CDIH)=17.581 E(NCS )=0.000 E(NOE )=40.153 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=124.896 E(kin)=57.353 temperature=4.031 | | Etotal =124.233 grad(E)=0.360 E(BOND)=48.244 E(ANGL)=54.690 | | E(DIHE)=13.530 E(IMPR)=21.865 E(VDW )=13.248 E(ELEC)=70.507 | | E(HARM)=0.000 E(CDIH)=3.303 E(NCS )=0.000 E(NOE )=5.824 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583389 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582977 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582502 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1583.536 E(kin)=6829.442 temperature=480.024 | | Etotal =-8412.978 grad(E)=34.873 E(BOND)=2180.320 E(ANGL)=1924.611 | | E(DIHE)=2276.661 E(IMPR)=299.230 E(VDW )=242.862 E(ELEC)=-15393.125 | | E(HARM)=0.000 E(CDIH)=18.642 E(NCS )=0.000 E(NOE )=37.821 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1663.019 E(kin)=6748.458 temperature=474.332 | | Etotal =-8411.477 grad(E)=34.716 E(BOND)=2208.289 E(ANGL)=1921.890 | | E(DIHE)=2302.560 E(IMPR)=306.979 E(VDW )=209.508 E(ELEC)=-15410.030 | | E(HARM)=0.000 E(CDIH)=14.360 E(NCS )=0.000 E(NOE )=34.968 | | 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)=35.822 E(kin)=46.165 temperature=3.245 | | Etotal =60.802 grad(E)=0.299 E(BOND)=48.960 E(ANGL)=43.201 | | E(DIHE)=20.587 E(IMPR)=18.290 E(VDW )=18.574 E(ELEC)=34.011 | | E(HARM)=0.000 E(CDIH)=3.357 E(NCS )=0.000 E(NOE )=3.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1603.603 E(kin)=6773.400 temperature=476.085 | | Etotal =-8377.002 grad(E)=34.809 E(BOND)=2221.482 E(ANGL)=1933.965 | | E(DIHE)=2300.428 E(IMPR)=303.172 E(VDW )=205.712 E(ELEC)=-15395.292 | | E(HARM)=0.000 E(CDIH)=15.971 E(NCS )=0.000 E(NOE )=37.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=109.414 E(kin)=57.727 temperature=4.057 | | Etotal =103.701 grad(E)=0.344 E(BOND)=50.362 E(ANGL)=50.739 | | E(DIHE)=17.550 E(IMPR)=20.513 E(VDW )=16.573 E(ELEC)=57.282 | | E(HARM)=0.000 E(CDIH)=3.699 E(NCS )=0.000 E(NOE )=5.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 582094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581692 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1726.673 E(kin)=6744.217 temperature=474.034 | | Etotal =-8470.890 grad(E)=34.839 E(BOND)=2218.506 E(ANGL)=1908.389 | | E(DIHE)=2278.912 E(IMPR)=296.122 E(VDW )=161.309 E(ELEC)=-15367.569 | | E(HARM)=0.000 E(CDIH)=7.132 E(NCS )=0.000 E(NOE )=26.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1629.542 E(kin)=6773.924 temperature=476.122 | | Etotal =-8403.465 grad(E)=34.774 E(BOND)=2215.046 E(ANGL)=1934.425 | | E(DIHE)=2276.686 E(IMPR)=293.155 E(VDW )=199.823 E(ELEC)=-15374.970 | | E(HARM)=0.000 E(CDIH)=17.033 E(NCS )=0.000 E(NOE )=35.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.161 E(kin)=44.702 temperature=3.142 | | Etotal =76.586 grad(E)=0.157 E(BOND)=34.143 E(ANGL)=37.248 | | E(DIHE)=4.687 E(IMPR)=4.800 E(VDW )=39.506 E(ELEC)=30.342 | | E(HARM)=0.000 E(CDIH)=4.452 E(NCS )=0.000 E(NOE )=8.458 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1612.249 E(kin)=6773.574 temperature=476.097 | | Etotal =-8385.823 grad(E)=34.797 E(BOND)=2219.336 E(ANGL)=1934.118 | | E(DIHE)=2292.514 E(IMPR)=299.833 E(VDW )=203.749 E(ELEC)=-15388.518 | | E(HARM)=0.000 E(CDIH)=16.325 E(NCS )=0.000 E(NOE )=36.819 | | 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 150 steps ----------------------- | E(kin)+E(total)=96.219 E(kin)=53.738 temperature=3.777 | | Etotal =96.333 grad(E)=0.296 E(BOND)=45.702 E(ANGL)=46.678 | | E(DIHE)=18.382 E(IMPR)=17.621 E(VDW )=26.665 E(ELEC)=50.854 | | E(HARM)=0.000 E(CDIH)=3.997 E(NCS )=0.000 E(NOE )=6.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 581021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580643 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580296 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1694.120 E(kin)=6719.475 temperature=472.295 | | Etotal =-8413.595 grad(E)=34.869 E(BOND)=2216.393 E(ANGL)=1957.230 | | E(DIHE)=2308.813 E(IMPR)=288.085 E(VDW )=192.149 E(ELEC)=-15424.203 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=35.395 | | 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)=-1676.396 E(kin)=6753.239 temperature=474.668 | | Etotal =-8429.635 grad(E)=34.723 E(BOND)=2208.570 E(ANGL)=1921.288 | | E(DIHE)=2316.730 E(IMPR)=286.061 E(VDW )=207.544 E(ELEC)=-15420.684 | | E(HARM)=0.000 E(CDIH)=14.786 E(NCS )=0.000 E(NOE )=36.070 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.816 E(kin)=44.878 temperature=3.154 | | Etotal =50.827 grad(E)=0.217 E(BOND)=37.839 E(ANGL)=33.847 | | E(DIHE)=13.054 E(IMPR)=7.848 E(VDW )=19.180 E(ELEC)=53.037 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=6.012 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1628.286 E(kin)=6768.490 temperature=475.740 | | Etotal =-8396.776 grad(E)=34.779 E(BOND)=2216.645 E(ANGL)=1930.911 | | E(DIHE)=2298.568 E(IMPR)=296.390 E(VDW )=204.698 E(ELEC)=-15396.559 | | E(HARM)=0.000 E(CDIH)=15.940 E(NCS )=0.000 E(NOE )=36.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=89.643 E(kin)=52.411 temperature=3.684 | | Etotal =89.251 grad(E)=0.280 E(BOND)=44.116 E(ANGL)=44.175 | | E(DIHE)=20.149 E(IMPR)=16.848 E(VDW )=25.059 E(ELEC)=53.262 | | E(HARM)=0.000 E(CDIH)=3.859 E(NCS )=0.000 E(NOE )=6.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.00730 0.00872 0.01382 ang. mom. [amu A/ps] : -631.52373-186094.15935-136560.80550 kin. ener. [Kcal/mol] : 0.09129 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-1896.464 E(kin)=6390.263 temperature=449.155 | | Etotal =-8286.726 grad(E)=34.407 E(BOND)=2171.275 E(ANGL)=2013.983 | | E(DIHE)=2308.813 E(IMPR)=403.319 E(VDW )=192.149 E(ELEC)=-15424.203 | | E(HARM)=0.000 E(CDIH)=12.544 E(NCS )=0.000 E(NOE )=35.395 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 580358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580191 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2229.377 E(kin)=6413.801 temperature=450.810 | | Etotal =-8643.179 grad(E)=34.332 E(BOND)=2185.160 E(ANGL)=1813.951 | | E(DIHE)=2316.827 E(IMPR)=319.891 E(VDW )=189.376 E(ELEC)=-15509.652 | | E(HARM)=0.000 E(CDIH)=13.223 E(NCS )=0.000 E(NOE )=28.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2100.406 E(kin)=6444.641 temperature=452.977 | | Etotal =-8545.046 grad(E)=34.275 E(BOND)=2145.388 E(ANGL)=1879.576 | | E(DIHE)=2319.787 E(IMPR)=331.653 E(VDW )=232.583 E(ELEC)=-15502.811 | | E(HARM)=0.000 E(CDIH)=15.598 E(NCS )=0.000 E(NOE )=33.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.429 E(kin)=41.470 temperature=2.915 | | Etotal =85.940 grad(E)=0.272 E(BOND)=33.976 E(ANGL)=46.929 | | E(DIHE)=10.423 E(IMPR)=22.182 E(VDW )=27.682 E(ELEC)=22.962 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=4.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580180 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580442 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2288.745 E(kin)=6469.000 temperature=454.689 | | Etotal =-8757.745 grad(E)=33.987 E(BOND)=2093.979 E(ANGL)=1829.608 | | E(DIHE)=2297.201 E(IMPR)=311.897 E(VDW )=224.920 E(ELEC)=-15565.388 | | E(HARM)=0.000 E(CDIH)=13.658 E(NCS )=0.000 E(NOE )=36.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2288.098 E(kin)=6410.351 temperature=450.567 | | Etotal =-8698.449 grad(E)=34.000 E(BOND)=2116.105 E(ANGL)=1839.986 | | E(DIHE)=2296.135 E(IMPR)=314.700 E(VDW )=218.502 E(ELEC)=-15536.845 | | E(HARM)=0.000 E(CDIH)=16.067 E(NCS )=0.000 E(NOE )=36.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.750 E(kin)=34.869 temperature=2.451 | | Etotal =36.437 grad(E)=0.153 E(BOND)=29.663 E(ANGL)=25.520 | | E(DIHE)=7.528 E(IMPR)=12.311 E(VDW )=28.275 E(ELEC)=39.884 | | E(HARM)=0.000 E(CDIH)=4.486 E(NCS )=0.000 E(NOE )=5.033 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2194.252 E(kin)=6427.496 temperature=451.772 | | Etotal =-8621.748 grad(E)=34.137 E(BOND)=2130.746 E(ANGL)=1859.781 | | E(DIHE)=2307.961 E(IMPR)=323.176 E(VDW )=225.542 E(ELEC)=-15519.828 | | E(HARM)=0.000 E(CDIH)=15.832 E(NCS )=0.000 E(NOE )=35.041 | | 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 100 steps ----------------------- | E(kin)+E(total)=117.834 E(kin)=41.973 temperature=2.950 | | Etotal =101.192 grad(E)=0.260 E(BOND)=35.093 E(ANGL)=42.646 | | E(DIHE)=14.917 E(IMPR)=19.841 E(VDW )=28.852 E(ELEC)=36.723 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=5.170 | | 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 580587 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2436.863 E(kin)=6381.249 temperature=448.522 | | Etotal =-8818.112 grad(E)=34.331 E(BOND)=2165.472 E(ANGL)=1847.161 | | E(DIHE)=2295.759 E(IMPR)=304.759 E(VDW )=197.024 E(ELEC)=-15682.628 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=39.523 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2381.146 E(kin)=6419.292 temperature=451.196 | | Etotal =-8800.438 grad(E)=33.882 E(BOND)=2103.526 E(ANGL)=1858.123 | | E(DIHE)=2283.163 E(IMPR)=310.667 E(VDW )=206.399 E(ELEC)=-15611.420 | | E(HARM)=0.000 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=35.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=44.569 E(kin)=30.685 temperature=2.157 | | Etotal =48.680 grad(E)=0.163 E(BOND)=33.803 E(ANGL)=27.990 | | E(DIHE)=7.238 E(IMPR)=11.174 E(VDW )=40.266 E(ELEC)=63.955 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=5.664 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2256.550 E(kin)=6424.761 temperature=451.580 | | Etotal =-8681.311 grad(E)=34.052 E(BOND)=2121.673 E(ANGL)=1859.228 | | E(DIHE)=2299.695 E(IMPR)=319.007 E(VDW )=219.161 E(ELEC)=-15550.359 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=35.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.969 E(kin)=38.773 temperature=2.725 | | Etotal =121.293 grad(E)=0.262 E(BOND)=36.967 E(ANGL)=38.395 | | E(DIHE)=17.391 E(IMPR)=18.407 E(VDW )=34.306 E(ELEC)=64.240 | | E(HARM)=0.000 E(CDIH)=3.986 E(NCS )=0.000 E(NOE )=5.347 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 581726 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2523.431 E(kin)=6440.573 temperature=452.691 | | Etotal =-8964.004 grad(E)=33.951 E(BOND)=2136.303 E(ANGL)=1823.904 | | E(DIHE)=2284.813 E(IMPR)=283.996 E(VDW )=277.212 E(ELEC)=-15818.079 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=30.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2464.603 E(kin)=6414.241 temperature=450.841 | | Etotal =-8878.844 grad(E)=33.828 E(BOND)=2108.972 E(ANGL)=1827.131 | | E(DIHE)=2298.443 E(IMPR)=291.542 E(VDW )=270.559 E(ELEC)=-15726.817 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=35.145 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.007 E(kin)=37.532 temperature=2.638 | | Etotal =51.302 grad(E)=0.226 E(BOND)=28.907 E(ANGL)=27.713 | | E(DIHE)=10.398 E(IMPR)=7.809 E(VDW )=61.717 E(ELEC)=96.004 | | E(HARM)=0.000 E(CDIH)=3.690 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2308.563 E(kin)=6422.131 temperature=451.395 | | Etotal =-8730.694 grad(E)=33.996 E(BOND)=2118.498 E(ANGL)=1851.204 | | E(DIHE)=2299.382 E(IMPR)=312.140 E(VDW )=232.010 E(ELEC)=-15594.473 | | E(HARM)=0.000 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=35.219 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.925 E(kin)=38.735 temperature=2.723 | | Etotal =137.870 grad(E)=0.271 E(BOND)=35.554 E(ANGL)=38.611 | | E(DIHE)=15.943 E(IMPR)=20.268 E(VDW )=48.272 E(ELEC)=106.007 | | E(HARM)=0.000 E(CDIH)=3.945 E(NCS )=0.000 E(NOE )=5.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.07363 0.04063 -0.03680 ang. mom. [amu A/ps] :-217502.05154 -77206.25379 -73991.59254 kin. ener. [Kcal/mol] : 2.40316 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-2707.321 E(kin)=6132.333 temperature=431.026 | | Etotal =-8839.654 grad(E)=33.577 E(BOND)=2093.193 E(ANGL)=1877.767 | | E(DIHE)=2284.813 E(IMPR)=397.595 E(VDW )=277.212 E(ELEC)=-15818.079 | | E(HARM)=0.000 E(CDIH)=17.031 E(NCS )=0.000 E(NOE )=30.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583541 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583996 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3153.609 E(kin)=6120.929 temperature=430.224 | | Etotal =-9274.538 grad(E)=32.314 E(BOND)=1984.267 E(ANGL)=1699.316 | | E(DIHE)=2310.561 E(IMPR)=328.786 E(VDW )=270.437 E(ELEC)=-15922.149 | | E(HARM)=0.000 E(CDIH)=15.936 E(NCS )=0.000 E(NOE )=38.308 | | 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)=-3026.085 E(kin)=6100.403 temperature=428.782 | | Etotal =-9126.488 grad(E)=32.710 E(BOND)=2012.806 E(ANGL)=1767.914 | | E(DIHE)=2301.770 E(IMPR)=334.690 E(VDW )=253.476 E(ELEC)=-15853.936 | | E(HARM)=0.000 E(CDIH)=16.178 E(NCS )=0.000 E(NOE )=40.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=131.366 E(kin)=51.999 temperature=3.655 | | Etotal =99.931 grad(E)=0.311 E(BOND)=41.508 E(ANGL)=37.730 | | E(DIHE)=9.002 E(IMPR)=24.059 E(VDW )=14.659 E(ELEC)=35.439 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=5.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 584483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585353 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3295.441 E(kin)=6075.099 temperature=427.003 | | Etotal =-9370.540 grad(E)=32.033 E(BOND)=2009.815 E(ANGL)=1683.209 | | E(DIHE)=2276.991 E(IMPR)=331.992 E(VDW )=300.241 E(ELEC)=-16016.296 | | E(HARM)=0.000 E(CDIH)=13.269 E(NCS )=0.000 E(NOE )=30.239 | | 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)=-3209.902 E(kin)=6062.703 temperature=426.132 | | Etotal =-9272.605 grad(E)=32.483 E(BOND)=1993.528 E(ANGL)=1716.450 | | E(DIHE)=2291.944 E(IMPR)=332.303 E(VDW )=324.408 E(ELEC)=-15980.302 | | E(HARM)=0.000 E(CDIH)=12.976 E(NCS )=0.000 E(NOE )=36.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.597 E(kin)=33.686 temperature=2.368 | | Etotal =52.741 grad(E)=0.266 E(BOND)=37.039 E(ANGL)=26.136 | | E(DIHE)=11.287 E(IMPR)=13.165 E(VDW )=23.554 E(ELEC)=49.190 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=9.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3117.993 E(kin)=6081.553 temperature=427.457 | | Etotal =-9199.547 grad(E)=32.596 E(BOND)=2003.167 E(ANGL)=1742.182 | | E(DIHE)=2296.857 E(IMPR)=333.497 E(VDW )=288.942 E(ELEC)=-15917.119 | | E(HARM)=0.000 E(CDIH)=14.577 E(NCS )=0.000 E(NOE )=38.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.816 E(kin)=47.693 temperature=3.352 | | Etotal =108.266 grad(E)=0.311 E(BOND)=40.501 E(ANGL)=41.418 | | E(DIHE)=11.329 E(IMPR)=19.429 E(VDW )=40.530 E(ELEC)=76.354 | | E(HARM)=0.000 E(CDIH)=4.827 E(NCS )=0.000 E(NOE )=8.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585583 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586082 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3282.232 E(kin)=6088.642 temperature=427.955 | | Etotal =-9370.874 grad(E)=32.038 E(BOND)=1957.943 E(ANGL)=1694.886 | | E(DIHE)=2277.255 E(IMPR)=360.649 E(VDW )=277.307 E(ELEC)=-15989.294 | | E(HARM)=0.000 E(CDIH)=10.533 E(NCS )=0.000 E(NOE )=39.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3269.268 E(kin)=6045.405 temperature=424.916 | | Etotal =-9314.673 grad(E)=32.398 E(BOND)=1982.891 E(ANGL)=1726.208 | | E(DIHE)=2281.894 E(IMPR)=335.813 E(VDW )=294.827 E(ELEC)=-15981.639 | | E(HARM)=0.000 E(CDIH)=12.459 E(NCS )=0.000 E(NOE )=32.875 | | 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)=22.111 E(kin)=42.669 temperature=2.999 | | Etotal =46.908 grad(E)=0.350 E(BOND)=35.569 E(ANGL)=32.661 | | E(DIHE)=7.030 E(IMPR)=12.969 E(VDW )=16.898 E(ELEC)=26.434 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=4.780 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3168.418 E(kin)=6069.504 temperature=426.610 | | Etotal =-9237.922 grad(E)=32.530 E(BOND)=1996.408 E(ANGL)=1736.857 | | E(DIHE)=2291.869 E(IMPR)=334.269 E(VDW )=290.904 E(ELEC)=-15938.626 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=36.526 | | 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 150 steps ----------------------- | E(kin)+E(total)=130.416 E(kin)=49.129 temperature=3.453 | | Etotal =107.206 grad(E)=0.338 E(BOND)=40.083 E(ANGL)=39.445 | | E(DIHE)=12.321 E(IMPR)=17.576 E(VDW )=34.612 E(ELEC)=71.025 | | E(HARM)=0.000 E(CDIH)=4.728 E(NCS )=0.000 E(NOE )=7.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587266 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3361.366 E(kin)=6072.098 temperature=426.792 | | Etotal =-9433.464 grad(E)=32.468 E(BOND)=2001.054 E(ANGL)=1729.865 | | E(DIHE)=2289.551 E(IMPR)=324.382 E(VDW )=259.432 E(ELEC)=-16101.565 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=52.308 | | 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)=-3337.766 E(kin)=6056.948 temperature=425.727 | | Etotal =-9394.715 grad(E)=32.329 E(BOND)=1975.636 E(ANGL)=1718.978 | | E(DIHE)=2284.831 E(IMPR)=331.952 E(VDW )=284.514 E(ELEC)=-16043.223 | | E(HARM)=0.000 E(CDIH)=13.565 E(NCS )=0.000 E(NOE )=39.032 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.759 E(kin)=45.512 temperature=3.199 | | Etotal =46.336 grad(E)=0.362 E(BOND)=30.187 E(ANGL)=32.518 | | E(DIHE)=10.782 E(IMPR)=9.176 E(VDW )=25.381 E(ELEC)=46.883 | | E(HARM)=0.000 E(CDIH)=4.086 E(NCS )=0.000 E(NOE )=6.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3210.755 E(kin)=6066.365 temperature=426.389 | | Etotal =-9277.120 grad(E)=32.480 E(BOND)=1991.215 E(ANGL)=1732.387 | | E(DIHE)=2290.110 E(IMPR)=333.689 E(VDW )=289.306 E(ELEC)=-15964.775 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=37.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.060 E(kin)=48.556 temperature=3.413 | | Etotal =117.329 grad(E)=0.355 E(BOND)=38.906 E(ANGL)=38.616 | | E(DIHE)=12.337 E(IMPR)=15.929 E(VDW )=32.668 E(ELEC)=79.902 | | E(HARM)=0.000 E(CDIH)=4.578 E(NCS )=0.000 E(NOE )=7.355 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.00421 -0.01766 -0.00752 ang. mom. [amu A/ps] :-131799.54686 28910.91364-180489.27204 kin. ener. [Kcal/mol] : 0.11009 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-3530.380 E(kin)=5756.069 temperature=404.579 | | Etotal =-9286.449 grad(E)=32.240 E(BOND)=1966.381 E(ANGL)=1781.801 | | E(DIHE)=2289.551 E(IMPR)=454.135 E(VDW )=259.432 E(ELEC)=-16101.565 | | E(HARM)=0.000 E(CDIH)=11.509 E(NCS )=0.000 E(NOE )=52.308 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587823 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587570 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3965.250 E(kin)=5715.641 temperature=401.738 | | Etotal =-9680.891 grad(E)=31.891 E(BOND)=1895.812 E(ANGL)=1656.234 | | E(DIHE)=2281.794 E(IMPR)=341.325 E(VDW )=353.646 E(ELEC)=-16266.877 | | E(HARM)=0.000 E(CDIH)=14.730 E(NCS )=0.000 E(NOE )=42.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3815.552 E(kin)=5744.407 temperature=403.760 | | Etotal =-9559.959 grad(E)=31.829 E(BOND)=1910.931 E(ANGL)=1695.549 | | E(DIHE)=2284.587 E(IMPR)=354.878 E(VDW )=274.984 E(ELEC)=-16134.575 | | E(HARM)=0.000 E(CDIH)=14.010 E(NCS )=0.000 E(NOE )=39.677 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.416 E(kin)=49.471 temperature=3.477 | | Etotal =109.600 grad(E)=0.325 E(BOND)=41.243 E(ANGL)=36.960 | | E(DIHE)=14.812 E(IMPR)=24.633 E(VDW )=30.237 E(ELEC)=71.510 | | E(HARM)=0.000 E(CDIH)=3.282 E(NCS )=0.000 E(NOE )=4.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587284 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4090.861 E(kin)=5702.882 temperature=400.841 | | Etotal =-9793.743 grad(E)=31.483 E(BOND)=1889.801 E(ANGL)=1639.282 | | E(DIHE)=2284.593 E(IMPR)=349.730 E(VDW )=329.036 E(ELEC)=-16348.367 | | E(HARM)=0.000 E(CDIH)=21.715 E(NCS )=0.000 E(NOE )=40.466 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4021.862 E(kin)=5705.585 temperature=401.031 | | Etotal =-9727.447 grad(E)=31.557 E(BOND)=1889.722 E(ANGL)=1644.184 | | E(DIHE)=2289.607 E(IMPR)=335.339 E(VDW )=361.392 E(ELEC)=-16298.025 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=38.097 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.944 E(kin)=45.462 temperature=3.195 | | Etotal =54.732 grad(E)=0.317 E(BOND)=39.678 E(ANGL)=28.704 | | E(DIHE)=7.078 E(IMPR)=9.793 E(VDW )=28.302 E(ELEC)=49.284 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=6.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3918.707 E(kin)=5724.996 temperature=402.395 | | Etotal =-9643.703 grad(E)=31.693 E(BOND)=1900.327 E(ANGL)=1669.866 | | E(DIHE)=2287.097 E(IMPR)=345.109 E(VDW )=318.188 E(ELEC)=-16216.300 | | E(HARM)=0.000 E(CDIH)=13.124 E(NCS )=0.000 E(NOE )=38.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=139.871 E(kin)=51.321 temperature=3.607 | | Etotal =120.486 grad(E)=0.348 E(BOND)=41.834 E(ANGL)=41.887 | | E(DIHE)=11.876 E(IMPR)=21.138 E(VDW )=52.194 E(ELEC)=102.227 | | E(HARM)=0.000 E(CDIH)=3.212 E(NCS )=0.000 E(NOE )=5.398 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587616 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588072 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4123.044 E(kin)=5724.085 temperature=402.331 | | Etotal =-9847.129 grad(E)=31.552 E(BOND)=1879.700 E(ANGL)=1643.802 | | E(DIHE)=2267.231 E(IMPR)=316.254 E(VDW )=469.433 E(ELEC)=-16476.711 | | E(HARM)=0.000 E(CDIH)=21.676 E(NCS )=0.000 E(NOE )=31.487 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4124.394 E(kin)=5696.428 temperature=400.387 | | Etotal =-9820.822 grad(E)=31.406 E(BOND)=1878.800 E(ANGL)=1658.823 | | E(DIHE)=2271.977 E(IMPR)=332.312 E(VDW )=390.612 E(ELEC)=-16399.279 | | E(HARM)=0.000 E(CDIH)=15.591 E(NCS )=0.000 E(NOE )=30.343 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.126 E(kin)=42.853 temperature=3.012 | | Etotal =44.790 grad(E)=0.255 E(BOND)=41.479 E(ANGL)=37.160 | | E(DIHE)=9.483 E(IMPR)=10.186 E(VDW )=49.800 E(ELEC)=64.435 | | E(HARM)=0.000 E(CDIH)=3.619 E(NCS )=0.000 E(NOE )=3.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3987.269 E(kin)=5715.473 temperature=401.726 | | Etotal =-9702.742 grad(E)=31.597 E(BOND)=1893.151 E(ANGL)=1666.185 | | E(DIHE)=2282.057 E(IMPR)=340.843 E(VDW )=342.329 E(ELEC)=-16277.293 | | E(HARM)=0.000 E(CDIH)=13.946 E(NCS )=0.000 E(NOE )=36.039 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=150.460 E(kin)=50.492 temperature=3.549 | | Etotal =131.598 grad(E)=0.348 E(BOND)=42.933 E(ANGL)=40.707 | | E(DIHE)=13.222 E(IMPR)=19.205 E(VDW )=61.712 E(ELEC)=125.663 | | E(HARM)=0.000 E(CDIH)=3.549 E(NCS )=0.000 E(NOE )=6.294 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588048 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4170.279 E(kin)=5697.646 temperature=400.473 | | Etotal =-9867.926 grad(E)=31.253 E(BOND)=1875.141 E(ANGL)=1615.714 | | E(DIHE)=2283.125 E(IMPR)=323.594 E(VDW )=484.845 E(ELEC)=-16490.619 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=29.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4145.512 E(kin)=5695.222 temperature=400.303 | | Etotal =-9840.734 grad(E)=31.366 E(BOND)=1879.279 E(ANGL)=1639.362 | | E(DIHE)=2275.871 E(IMPR)=323.299 E(VDW )=441.561 E(ELEC)=-16449.106 | | E(HARM)=0.000 E(CDIH)=14.171 E(NCS )=0.000 E(NOE )=34.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.104 E(kin)=33.389 temperature=2.347 | | Etotal =35.720 grad(E)=0.236 E(BOND)=36.279 E(ANGL)=33.360 | | E(DIHE)=6.887 E(IMPR)=10.632 E(VDW )=36.255 E(ELEC)=60.218 | | E(HARM)=0.000 E(CDIH)=3.206 E(NCS )=0.000 E(NOE )=4.521 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-4026.830 E(kin)=5710.410 temperature=401.370 | | Etotal =-9737.240 grad(E)=31.539 E(BOND)=1889.683 E(ANGL)=1659.479 | | E(DIHE)=2280.511 E(IMPR)=336.457 E(VDW )=367.137 E(ELEC)=-16320.246 | | E(HARM)=0.000 E(CDIH)=14.002 E(NCS )=0.000 E(NOE )=35.736 | | 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 200 steps ----------------------- | E(kin)+E(total)=147.389 E(kin)=47.620 temperature=3.347 | | Etotal =129.915 grad(E)=0.339 E(BOND)=41.804 E(ANGL)=40.693 | | E(DIHE)=12.253 E(IMPR)=19.042 E(VDW )=70.931 E(ELEC)=135.221 | | E(HARM)=0.000 E(CDIH)=3.468 E(NCS )=0.000 E(NOE )=5.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.02390 0.00364 0.07944 ang. mom. [amu A/ps] : 24387.17191-154573.01398 277497.96936 kin. ener. [Kcal/mol] : 1.96658 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-4339.324 E(kin)=5383.603 temperature=378.400 | | Etotal =-9722.927 grad(E)=31.144 E(BOND)=1842.196 E(ANGL)=1664.220 | | E(DIHE)=2283.125 E(IMPR)=453.032 E(VDW )=484.845 E(ELEC)=-16490.619 | | E(HARM)=0.000 E(CDIH)=10.314 E(NCS )=0.000 E(NOE )=29.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588750 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588463 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4731.490 E(kin)=5397.243 temperature=379.358 | | Etotal =-10128.734 grad(E)=30.269 E(BOND)=1830.348 E(ANGL)=1518.409 | | E(DIHE)=2287.909 E(IMPR)=304.597 E(VDW )=470.999 E(ELEC)=-16600.705 | | E(HARM)=0.000 E(CDIH)=17.158 E(NCS )=0.000 E(NOE )=42.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4611.145 E(kin)=5383.637 temperature=378.402 | | Etotal =-9994.782 grad(E)=30.410 E(BOND)=1840.950 E(ANGL)=1559.646 | | E(DIHE)=2277.840 E(IMPR)=339.999 E(VDW )=429.044 E(ELEC)=-16496.585 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=39.875 | | 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)=107.992 E(kin)=55.811 temperature=3.923 | | Etotal =86.340 grad(E)=0.333 E(BOND)=41.856 E(ANGL)=34.202 | | E(DIHE)=5.148 E(IMPR)=30.230 E(VDW )=38.438 E(ELEC)=54.486 | | E(HARM)=0.000 E(CDIH)=4.162 E(NCS )=0.000 E(NOE )=8.418 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 588450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588448 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588456 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4846.087 E(kin)=5322.056 temperature=374.074 | | Etotal =-10168.142 grad(E)=30.013 E(BOND)=1804.097 E(ANGL)=1527.419 | | E(DIHE)=2278.948 E(IMPR)=336.107 E(VDW )=402.792 E(ELEC)=-16567.109 | | E(HARM)=0.000 E(CDIH)=11.982 E(NCS )=0.000 E(NOE )=37.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4826.790 E(kin)=5347.711 temperature=375.877 | | Etotal =-10174.500 grad(E)=30.080 E(BOND)=1812.335 E(ANGL)=1521.737 | | E(DIHE)=2276.316 E(IMPR)=319.670 E(VDW )=429.446 E(ELEC)=-16583.242 | | E(HARM)=0.000 E(CDIH)=13.332 E(NCS )=0.000 E(NOE )=35.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.185 E(kin)=45.493 temperature=3.198 | | Etotal =57.447 grad(E)=0.307 E(BOND)=35.498 E(ANGL)=25.023 | | E(DIHE)=8.738 E(IMPR)=11.784 E(VDW )=41.775 E(ELEC)=27.036 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=4.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4718.968 E(kin)=5365.674 temperature=377.139 | | Etotal =-10084.641 grad(E)=30.245 E(BOND)=1826.643 E(ANGL)=1540.692 | | E(DIHE)=2277.078 E(IMPR)=329.834 E(VDW )=429.245 E(ELEC)=-16539.914 | | E(HARM)=0.000 E(CDIH)=13.890 E(NCS )=0.000 E(NOE )=37.891 | | 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)=136.447 E(kin)=53.990 temperature=3.795 | | Etotal =115.983 grad(E)=0.360 E(BOND)=41.361 E(ANGL)=35.458 | | E(DIHE)=7.212 E(IMPR)=25.093 E(VDW )=40.142 E(ELEC)=61.050 | | E(HARM)=0.000 E(CDIH)=3.766 E(NCS )=0.000 E(NOE )=7.108 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 588446 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4854.625 E(kin)=5383.674 temperature=378.405 | | Etotal =-10238.299 grad(E)=29.749 E(BOND)=1829.885 E(ANGL)=1468.796 | | E(DIHE)=2268.276 E(IMPR)=307.734 E(VDW )=399.832 E(ELEC)=-16561.721 | | E(HARM)=0.000 E(CDIH)=10.801 E(NCS )=0.000 E(NOE )=38.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4835.400 E(kin)=5337.376 temperature=375.150 | | Etotal =-10172.776 grad(E)=30.045 E(BOND)=1812.742 E(ANGL)=1506.338 | | E(DIHE)=2271.549 E(IMPR)=322.819 E(VDW )=409.637 E(ELEC)=-16545.919 | | E(HARM)=0.000 E(CDIH)=12.958 E(NCS )=0.000 E(NOE )=37.100 | | 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)=15.097 E(kin)=39.525 temperature=2.778 | | Etotal =43.110 grad(E)=0.367 E(BOND)=32.351 E(ANGL)=28.959 | | E(DIHE)=6.269 E(IMPR)=9.557 E(VDW )=11.445 E(ELEC)=26.303 | | E(HARM)=0.000 E(CDIH)=3.925 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)=-4757.778 E(kin)=5356.241 temperature=376.476 | | Etotal =-10114.019 grad(E)=30.179 E(BOND)=1822.009 E(ANGL)=1529.240 | | E(DIHE)=2275.235 E(IMPR)=327.496 E(VDW )=422.709 E(ELEC)=-16541.915 | | E(HARM)=0.000 E(CDIH)=13.579 E(NCS )=0.000 E(NOE )=37.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=124.500 E(kin)=51.400 temperature=3.613 | | Etotal =106.366 grad(E)=0.374 E(BOND)=39.144 E(ANGL)=37.148 | | E(DIHE)=7.387 E(IMPR)=21.475 E(VDW )=34.689 E(ELEC)=52.186 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=6.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590694 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4834.013 E(kin)=5395.748 temperature=379.253 | | Etotal =-10229.761 grad(E)=29.578 E(BOND)=1774.942 E(ANGL)=1475.320 | | E(DIHE)=2276.155 E(IMPR)=357.984 E(VDW )=485.345 E(ELEC)=-16649.517 | | E(HARM)=0.000 E(CDIH)=14.442 E(NCS )=0.000 E(NOE )=35.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4871.956 E(kin)=5332.382 temperature=374.799 | | Etotal =-10204.338 grad(E)=29.978 E(BOND)=1806.944 E(ANGL)=1504.631 | | E(DIHE)=2280.054 E(IMPR)=337.453 E(VDW )=419.938 E(ELEC)=-16597.338 | | E(HARM)=0.000 E(CDIH)=12.831 E(NCS )=0.000 E(NOE )=31.150 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.916 E(kin)=42.453 temperature=2.984 | | Etotal =49.071 grad(E)=0.403 E(BOND)=36.339 E(ANGL)=25.519 | | E(DIHE)=6.811 E(IMPR)=14.040 E(VDW )=30.194 E(ELEC)=22.870 | | E(HARM)=0.000 E(CDIH)=3.484 E(NCS )=0.000 E(NOE )=2.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4786.323 E(kin)=5350.276 temperature=376.057 | | Etotal =-10136.599 grad(E)=30.128 E(BOND)=1818.243 E(ANGL)=1523.088 | | E(DIHE)=2276.440 E(IMPR)=329.985 E(VDW )=422.016 E(ELEC)=-16555.771 | | E(HARM)=0.000 E(CDIH)=13.392 E(NCS )=0.000 E(NOE )=36.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=119.120 E(kin)=50.386 temperature=3.542 | | Etotal =103.038 grad(E)=0.392 E(BOND)=39.011 E(ANGL)=36.212 | | E(DIHE)=7.542 E(IMPR)=20.341 E(VDW )=33.643 E(ELEC)=52.433 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=6.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.03614 0.00562 -0.03607 ang. mom. [amu A/ps] : 10950.99177 79908.56627 -83574.67686 kin. ener. [Kcal/mol] : 0.75247 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-5104.857 E(kin)=4962.138 temperature=348.776 | | Etotal =-10066.994 grad(E)=29.606 E(BOND)=1745.793 E(ANGL)=1524.042 | | E(DIHE)=2276.155 E(IMPR)=501.178 E(VDW )=485.345 E(ELEC)=-16649.517 | | E(HARM)=0.000 E(CDIH)=14.442 E(NCS )=0.000 E(NOE )=35.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590753 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5496.502 E(kin)=5038.671 temperature=354.155 | | Etotal =-10535.173 grad(E)=28.854 E(BOND)=1726.834 E(ANGL)=1416.939 | | E(DIHE)=2286.648 E(IMPR)=336.031 E(VDW )=430.996 E(ELEC)=-16783.694 | | E(HARM)=0.000 E(CDIH)=15.131 E(NCS )=0.000 E(NOE )=35.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5353.637 E(kin)=5028.948 temperature=353.472 | | Etotal =-10382.585 grad(E)=29.206 E(BOND)=1752.107 E(ANGL)=1465.263 | | E(DIHE)=2279.918 E(IMPR)=371.365 E(VDW )=437.811 E(ELEC)=-16735.489 | | E(HARM)=0.000 E(CDIH)=13.601 E(NCS )=0.000 E(NOE )=32.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.305 E(kin)=40.457 temperature=2.844 | | Etotal =114.238 grad(E)=0.226 E(BOND)=37.414 E(ANGL)=33.447 | | E(DIHE)=7.387 E(IMPR)=40.811 E(VDW )=20.597 E(ELEC)=45.821 | | E(HARM)=0.000 E(CDIH)=3.449 E(NCS )=0.000 E(NOE )=2.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 590724 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590770 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5711.109 E(kin)=5038.085 temperature=354.114 | | Etotal =-10749.194 grad(E)=28.601 E(BOND)=1678.758 E(ANGL)=1382.999 | | E(DIHE)=2281.550 E(IMPR)=352.423 E(VDW )=510.742 E(ELEC)=-17009.404 | | E(HARM)=0.000 E(CDIH)=14.861 E(NCS )=0.000 E(NOE )=38.878 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5626.368 E(kin)=5006.171 temperature=351.871 | | Etotal =-10632.539 grad(E)=28.830 E(BOND)=1728.095 E(ANGL)=1400.655 | | E(DIHE)=2280.349 E(IMPR)=346.974 E(VDW )=463.279 E(ELEC)=-16901.781 | | E(HARM)=0.000 E(CDIH)=12.585 E(NCS )=0.000 E(NOE )=37.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.428 E(kin)=22.698 temperature=1.595 | | Etotal =43.771 grad(E)=0.111 E(BOND)=35.337 E(ANGL)=18.587 | | E(DIHE)=5.990 E(IMPR)=10.016 E(VDW )=26.256 E(ELEC)=79.222 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=4.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5490.002 E(kin)=5017.560 temperature=352.671 | | Etotal =-10507.562 grad(E)=29.018 E(BOND)=1740.101 E(ANGL)=1432.959 | | E(DIHE)=2280.134 E(IMPR)=359.170 E(VDW )=450.545 E(ELEC)=-16818.635 | | E(HARM)=0.000 E(CDIH)=13.093 E(NCS )=0.000 E(NOE )=35.071 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=169.025 E(kin)=34.723 temperature=2.441 | | Etotal =151.995 grad(E)=0.259 E(BOND)=38.320 E(ANGL)=42.138 | | E(DIHE)=6.728 E(IMPR)=32.120 E(VDW )=26.814 E(ELEC)=105.362 | | E(HARM)=0.000 E(CDIH)=3.136 E(NCS )=0.000 E(NOE )=4.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 592090 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592991 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5744.171 E(kin)=5013.491 temperature=352.385 | | Etotal =-10757.663 grad(E)=28.626 E(BOND)=1671.262 E(ANGL)=1378.866 | | E(DIHE)=2291.860 E(IMPR)=322.176 E(VDW )=478.835 E(ELEC)=-16955.389 | | E(HARM)=0.000 E(CDIH)=12.965 E(NCS )=0.000 E(NOE )=41.763 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5741.943 E(kin)=4982.824 temperature=350.230 | | Etotal =-10724.767 grad(E)=28.671 E(BOND)=1719.006 E(ANGL)=1391.152 | | E(DIHE)=2281.217 E(IMPR)=334.010 E(VDW )=489.834 E(ELEC)=-16990.506 | | E(HARM)=0.000 E(CDIH)=12.430 E(NCS )=0.000 E(NOE )=38.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.845 E(kin)=26.887 temperature=1.890 | | Etotal =28.402 grad(E)=0.185 E(BOND)=34.508 E(ANGL)=18.716 | | E(DIHE)=9.136 E(IMPR)=15.644 E(VDW )=19.149 E(ELEC)=28.419 | | E(HARM)=0.000 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=3.753 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5573.982 E(kin)=5005.981 temperature=351.858 | | Etotal =-10579.964 grad(E)=28.902 E(BOND)=1733.069 E(ANGL)=1419.023 | | E(DIHE)=2280.495 E(IMPR)=350.783 E(VDW )=463.641 E(ELEC)=-16875.925 | | E(HARM)=0.000 E(CDIH)=12.872 E(NCS )=0.000 E(NOE )=36.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=182.306 E(kin)=36.234 temperature=2.547 | | Etotal =161.723 grad(E)=0.288 E(BOND)=38.403 E(ANGL)=41.096 | | E(DIHE)=7.633 E(IMPR)=30.167 E(VDW )=30.734 E(ELEC)=119.308 | | E(HARM)=0.000 E(CDIH)=3.085 E(NCS )=0.000 E(NOE )=4.422 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593850 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5856.893 E(kin)=4937.385 temperature=347.036 | | Etotal =-10794.278 grad(E)=28.752 E(BOND)=1698.341 E(ANGL)=1424.291 | | E(DIHE)=2284.986 E(IMPR)=329.261 E(VDW )=546.144 E(ELEC)=-17128.312 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=34.491 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5816.370 E(kin)=4992.179 temperature=350.887 | | Etotal =-10808.549 grad(E)=28.583 E(BOND)=1707.503 E(ANGL)=1388.987 | | E(DIHE)=2284.884 E(IMPR)=329.122 E(VDW )=540.680 E(ELEC)=-17107.953 | | E(HARM)=0.000 E(CDIH)=12.393 E(NCS )=0.000 E(NOE )=35.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.840 E(kin)=38.152 temperature=2.682 | | Etotal =43.307 grad(E)=0.240 E(BOND)=30.057 E(ANGL)=33.676 | | E(DIHE)=6.496 E(IMPR)=9.704 E(VDW )=33.901 E(ELEC)=56.647 | | E(HARM)=0.000 E(CDIH)=3.267 E(NCS )=0.000 E(NOE )=4.517 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5634.579 E(kin)=5002.531 temperature=351.615 | | Etotal =-10637.110 grad(E)=28.822 E(BOND)=1726.678 E(ANGL)=1411.514 | | E(DIHE)=2281.592 E(IMPR)=345.368 E(VDW )=482.901 E(ELEC)=-16933.932 | | E(HARM)=0.000 E(CDIH)=12.752 E(NCS )=0.000 E(NOE )=36.017 | | 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 200 steps ----------------------- | E(kin)+E(total)=190.338 E(kin)=37.206 temperature=2.615 | | Etotal =172.864 grad(E)=0.310 E(BOND)=38.138 E(ANGL)=41.465 | | E(DIHE)=7.606 E(IMPR)=28.179 E(VDW )=45.919 E(ELEC)=146.875 | | E(HARM)=0.000 E(CDIH)=3.138 E(NCS )=0.000 E(NOE )=4.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.00562 -0.03147 -0.01820 ang. mom. [amu A/ps] : 76377.21800 220629.19129-157888.57858 kin. ener. [Kcal/mol] : 0.38593 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-6047.102 E(kin)=4601.843 temperature=323.452 | | Etotal =-10648.944 grad(E)=28.849 E(BOND)=1668.264 E(ANGL)=1467.997 | | E(DIHE)=2284.986 E(IMPR)=460.965 E(VDW )=546.144 E(ELEC)=-17128.312 | | E(HARM)=0.000 E(CDIH)=16.519 E(NCS )=0.000 E(NOE )=34.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595823 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6471.056 E(kin)=4643.693 temperature=326.393 | | Etotal =-11114.749 grad(E)=27.993 E(BOND)=1649.850 E(ANGL)=1326.429 | | E(DIHE)=2309.581 E(IMPR)=315.872 E(VDW )=522.073 E(ELEC)=-17290.246 | | E(HARM)=0.000 E(CDIH)=13.143 E(NCS )=0.000 E(NOE )=38.549 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6281.524 E(kin)=4676.821 temperature=328.722 | | Etotal =-10958.345 grad(E)=28.247 E(BOND)=1659.288 E(ANGL)=1369.793 | | E(DIHE)=2297.070 E(IMPR)=336.071 E(VDW )=507.131 E(ELEC)=-17179.502 | | E(HARM)=0.000 E(CDIH)=13.434 E(NCS )=0.000 E(NOE )=38.370 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.880 E(kin)=35.539 temperature=2.498 | | Etotal =119.297 grad(E)=0.234 E(BOND)=30.677 E(ANGL)=32.956 | | E(DIHE)=5.486 E(IMPR)=24.236 E(VDW )=16.493 E(ELEC)=62.011 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=3.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 596193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6514.951 E(kin)=4639.150 temperature=326.074 | | Etotal =-11154.101 grad(E)=27.784 E(BOND)=1592.608 E(ANGL)=1326.492 | | E(DIHE)=2305.305 E(IMPR)=313.543 E(VDW )=612.461 E(ELEC)=-17353.201 | | E(HARM)=0.000 E(CDIH)=16.631 E(NCS )=0.000 E(NOE )=32.060 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6483.251 E(kin)=4628.388 temperature=325.318 | | Etotal =-11111.639 grad(E)=27.940 E(BOND)=1639.764 E(ANGL)=1341.164 | | E(DIHE)=2294.787 E(IMPR)=320.797 E(VDW )=564.012 E(ELEC)=-17323.126 | | E(HARM)=0.000 E(CDIH)=12.558 E(NCS )=0.000 E(NOE )=38.406 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.182 E(kin)=29.696 temperature=2.087 | | Etotal =31.726 grad(E)=0.118 E(BOND)=34.556 E(ANGL)=29.516 | | E(DIHE)=10.473 E(IMPR)=9.091 E(VDW )=44.975 E(ELEC)=41.476 | | E(HARM)=0.000 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6382.388 E(kin)=4652.604 temperature=327.020 | | Etotal =-11034.992 grad(E)=28.093 E(BOND)=1649.526 E(ANGL)=1355.478 | | E(DIHE)=2295.928 E(IMPR)=328.434 E(VDW )=535.572 E(ELEC)=-17251.314 | | E(HARM)=0.000 E(CDIH)=12.996 E(NCS )=0.000 E(NOE )=38.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.363 E(kin)=40.729 temperature=2.863 | | Etotal =116.163 grad(E)=0.241 E(BOND)=34.101 E(ANGL)=34.403 | | E(DIHE)=8.438 E(IMPR)=19.833 E(VDW )=44.230 E(ELEC)=89.106 | | E(HARM)=0.000 E(CDIH)=2.803 E(NCS )=0.000 E(NOE )=3.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6579.364 E(kin)=4619.547 temperature=324.696 | | Etotal =-11198.912 grad(E)=27.886 E(BOND)=1640.241 E(ANGL)=1360.395 | | E(DIHE)=2281.787 E(IMPR)=306.098 E(VDW )=518.614 E(ELEC)=-17363.069 | | E(HARM)=0.000 E(CDIH)=14.582 E(NCS )=0.000 E(NOE )=42.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6539.376 E(kin)=4632.178 temperature=325.584 | | Etotal =-11171.553 grad(E)=27.809 E(BOND)=1631.395 E(ANGL)=1350.559 | | E(DIHE)=2289.813 E(IMPR)=308.591 E(VDW )=569.832 E(ELEC)=-17371.338 | | E(HARM)=0.000 E(CDIH)=13.267 E(NCS )=0.000 E(NOE )=36.329 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.349 E(kin)=27.404 temperature=1.926 | | Etotal =38.134 grad(E)=0.202 E(BOND)=36.589 E(ANGL)=24.510 | | E(DIHE)=6.065 E(IMPR)=12.059 E(VDW )=27.494 E(ELEC)=21.329 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=4.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6434.717 E(kin)=4645.795 temperature=326.541 | | Etotal =-11080.513 grad(E)=27.999 E(BOND)=1643.482 E(ANGL)=1353.838 | | E(DIHE)=2293.890 E(IMPR)=321.819 E(VDW )=546.992 E(ELEC)=-17291.322 | | E(HARM)=0.000 E(CDIH)=13.087 E(NCS )=0.000 E(NOE )=37.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=133.815 E(kin)=38.065 temperature=2.676 | | Etotal =116.726 grad(E)=0.265 E(BOND)=35.980 E(ANGL)=31.538 | | E(DIHE)=8.248 E(IMPR)=19.955 E(VDW )=42.626 E(ELEC)=92.984 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=4.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599793 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6587.486 E(kin)=4651.354 temperature=326.932 | | Etotal =-11238.840 grad(E)=27.709 E(BOND)=1610.239 E(ANGL)=1310.601 | | E(DIHE)=2279.543 E(IMPR)=312.732 E(VDW )=578.651 E(ELEC)=-17383.984 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=40.571 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6568.626 E(kin)=4625.336 temperature=325.103 | | Etotal =-11193.962 grad(E)=27.726 E(BOND)=1623.789 E(ANGL)=1361.381 | | E(DIHE)=2272.227 E(IMPR)=313.629 E(VDW )=554.972 E(ELEC)=-17370.144 | | E(HARM)=0.000 E(CDIH)=12.738 E(NCS )=0.000 E(NOE )=37.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.325 E(kin)=26.598 temperature=1.870 | | Etotal =30.297 grad(E)=0.191 E(BOND)=30.912 E(ANGL)=31.111 | | E(DIHE)=4.986 E(IMPR)=11.297 E(VDW )=18.835 E(ELEC)=20.057 | | E(HARM)=0.000 E(CDIH)=2.116 E(NCS )=0.000 E(NOE )=2.443 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6468.194 E(kin)=4640.681 temperature=326.182 | | Etotal =-11108.875 grad(E)=27.930 E(BOND)=1638.559 E(ANGL)=1355.724 | | E(DIHE)=2288.474 E(IMPR)=319.772 E(VDW )=548.987 E(ELEC)=-17311.028 | | E(HARM)=0.000 E(CDIH)=12.999 E(NCS )=0.000 E(NOE )=37.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=129.810 E(kin)=36.634 temperature=2.575 | | Etotal =113.408 grad(E)=0.275 E(BOND)=35.812 E(ANGL)=31.601 | | E(DIHE)=12.051 E(IMPR)=18.524 E(VDW )=38.254 E(ELEC)=88.035 | | E(HARM)=0.000 E(CDIH)=2.726 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.03022 -0.00428 0.01718 ang. mom. [amu A/ps] : -83870.50198 49009.46330-211977.35153 kin. ener. [Kcal/mol] : 0.34976 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-6768.829 E(kin)=4335.721 temperature=304.747 | | Etotal =-11104.550 grad(E)=27.880 E(BOND)=1580.276 E(ANGL)=1353.051 | | E(DIHE)=2279.543 E(IMPR)=434.535 E(VDW )=578.651 E(ELEC)=-17383.984 | | E(HARM)=0.000 E(CDIH)=12.806 E(NCS )=0.000 E(NOE )=40.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602576 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602662 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7238.055 E(kin)=4290.544 temperature=301.571 | | Etotal =-11528.599 grad(E)=27.023 E(BOND)=1554.938 E(ANGL)=1297.779 | | E(DIHE)=2279.505 E(IMPR)=285.612 E(VDW )=578.511 E(ELEC)=-17601.659 | | E(HARM)=0.000 E(CDIH)=16.801 E(NCS )=0.000 E(NOE )=59.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7079.146 E(kin)=4324.345 temperature=303.947 | | Etotal =-11403.491 grad(E)=27.447 E(BOND)=1551.473 E(ANGL)=1331.686 | | E(DIHE)=2283.672 E(IMPR)=325.578 E(VDW )=595.700 E(ELEC)=-17545.032 | | E(HARM)=0.000 E(CDIH)=15.878 E(NCS )=0.000 E(NOE )=37.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.714 E(kin)=47.871 temperature=3.365 | | Etotal =110.706 grad(E)=0.278 E(BOND)=39.995 E(ANGL)=18.434 | | E(DIHE)=4.506 E(IMPR)=28.072 E(VDW )=10.648 E(ELEC)=82.500 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=7.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603168 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603511 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7372.800 E(kin)=4276.189 temperature=300.562 | | Etotal =-11648.989 grad(E)=27.034 E(BOND)=1507.344 E(ANGL)=1270.723 | | E(DIHE)=2285.834 E(IMPR)=274.569 E(VDW )=664.031 E(ELEC)=-17693.113 | | E(HARM)=0.000 E(CDIH)=13.905 E(NCS )=0.000 E(NOE )=27.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7310.658 E(kin)=4285.292 temperature=301.202 | | Etotal =-11595.950 grad(E)=27.120 E(BOND)=1530.513 E(ANGL)=1287.736 | | E(DIHE)=2285.565 E(IMPR)=296.403 E(VDW )=627.232 E(ELEC)=-17676.062 | | E(HARM)=0.000 E(CDIH)=15.017 E(NCS )=0.000 E(NOE )=37.646 | | 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)=39.272 E(kin)=21.973 temperature=1.544 | | Etotal =42.204 grad(E)=0.202 E(BOND)=36.441 E(ANGL)=23.764 | | E(DIHE)=4.416 E(IMPR)=11.508 E(VDW )=30.051 E(ELEC)=54.186 | | E(HARM)=0.000 E(CDIH)=3.041 E(NCS )=0.000 E(NOE )=8.988 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7194.902 E(kin)=4304.818 temperature=302.575 | | Etotal =-11499.720 grad(E)=27.284 E(BOND)=1540.993 E(ANGL)=1309.711 | | E(DIHE)=2284.619 E(IMPR)=310.990 E(VDW )=611.466 E(ELEC)=-17610.547 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=37.600 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.695 E(kin)=42.054 temperature=2.956 | | Etotal =127.587 grad(E)=0.293 E(BOND)=39.669 E(ANGL)=30.580 | | E(DIHE)=4.560 E(IMPR)=25.943 E(VDW )=27.510 E(ELEC)=95.726 | | E(HARM)=0.000 E(CDIH)=2.937 E(NCS )=0.000 E(NOE )=8.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 603754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603937 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604645 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7386.734 E(kin)=4258.891 temperature=299.346 | | Etotal =-11645.625 grad(E)=27.294 E(BOND)=1536.181 E(ANGL)=1300.779 | | E(DIHE)=2290.391 E(IMPR)=295.225 E(VDW )=595.226 E(ELEC)=-17714.247 | | E(HARM)=0.000 E(CDIH)=13.040 E(NCS )=0.000 E(NOE )=37.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7389.838 E(kin)=4269.588 temperature=300.098 | | Etotal =-11659.427 grad(E)=27.007 E(BOND)=1521.946 E(ANGL)=1282.656 | | E(DIHE)=2292.887 E(IMPR)=290.472 E(VDW )=600.140 E(ELEC)=-17700.816 | | E(HARM)=0.000 E(CDIH)=14.448 E(NCS )=0.000 E(NOE )=38.840 | | 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)=11.038 E(kin)=24.844 temperature=1.746 | | Etotal =25.602 grad(E)=0.208 E(BOND)=30.115 E(ANGL)=24.342 | | E(DIHE)=3.925 E(IMPR)=11.343 E(VDW )=15.889 E(ELEC)=32.184 | | E(HARM)=0.000 E(CDIH)=2.638 E(NCS )=0.000 E(NOE )=4.328 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-7259.881 E(kin)=4293.075 temperature=301.749 | | Etotal =-11552.956 grad(E)=27.191 E(BOND)=1534.644 E(ANGL)=1300.693 | | E(DIHE)=2287.375 E(IMPR)=304.151 E(VDW )=607.691 E(ELEC)=-17640.637 | | E(HARM)=0.000 E(CDIH)=15.114 E(NCS )=0.000 E(NOE )=38.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.329 E(kin)=40.750 temperature=2.864 | | Etotal =129.379 grad(E)=0.298 E(BOND)=37.842 E(ANGL)=31.362 | | E(DIHE)=5.848 E(IMPR)=24.189 E(VDW )=24.843 E(ELEC)=90.912 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=7.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606748 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7416.517 E(kin)=4285.497 temperature=301.217 | | Etotal =-11702.014 grad(E)=26.973 E(BOND)=1518.697 E(ANGL)=1298.210 | | E(DIHE)=2275.217 E(IMPR)=276.343 E(VDW )=661.882 E(ELEC)=-17777.521 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=37.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7413.331 E(kin)=4272.887 temperature=300.330 | | Etotal =-11686.218 grad(E)=26.957 E(BOND)=1522.587 E(ANGL)=1267.054 | | E(DIHE)=2299.484 E(IMPR)=290.105 E(VDW )=617.167 E(ELEC)=-17732.895 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=37.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.068 E(kin)=28.197 temperature=1.982 | | Etotal =28.836 grad(E)=0.247 E(BOND)=24.274 E(ANGL)=24.919 | | E(DIHE)=9.213 E(IMPR)=6.819 E(VDW )=19.896 E(ELEC)=33.371 | | E(HARM)=0.000 E(CDIH)=3.044 E(NCS )=0.000 E(NOE )=2.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7298.243 E(kin)=4288.028 temperature=301.394 | | Etotal =-11586.271 grad(E)=27.133 E(BOND)=1531.630 E(ANGL)=1292.283 | | E(DIHE)=2290.402 E(IMPR)=300.640 E(VDW )=610.060 E(ELEC)=-17663.701 | | E(HARM)=0.000 E(CDIH)=14.546 E(NCS )=0.000 E(NOE )=37.870 | | 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)=150.953 E(kin)=38.995 temperature=2.741 | | Etotal =126.853 grad(E)=0.303 E(BOND)=35.335 E(ANGL)=33.243 | | E(DIHE)=8.623 E(IMPR)=22.078 E(VDW )=24.056 E(ELEC)=89.850 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=6.498 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.00803 0.02825 0.03319 ang. mom. [amu A/ps] :-126297.63634 213642.88507 14939.83628 kin. ener. [Kcal/mol] : 0.56016 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-7723.215 E(kin)=3871.646 temperature=272.128 | | Etotal =-11594.861 grad(E)=27.301 E(BOND)=1491.704 E(ANGL)=1342.726 | | E(DIHE)=2275.217 E(IMPR)=365.972 E(VDW )=661.882 E(ELEC)=-17777.521 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=37.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606632 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8107.517 E(kin)=3954.266 temperature=277.935 | | Etotal =-12061.783 grad(E)=26.053 E(BOND)=1383.024 E(ANGL)=1219.072 | | E(DIHE)=2296.386 E(IMPR)=285.382 E(VDW )=594.003 E(ELEC)=-17890.960 | | E(HARM)=0.000 E(CDIH)=9.132 E(NCS )=0.000 E(NOE )=42.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7947.923 E(kin)=3961.255 temperature=278.426 | | Etotal =-11909.178 grad(E)=26.362 E(BOND)=1447.020 E(ANGL)=1216.684 | | E(DIHE)=2286.776 E(IMPR)=300.564 E(VDW )=608.903 E(ELEC)=-17824.198 | | E(HARM)=0.000 E(CDIH)=14.485 E(NCS )=0.000 E(NOE )=40.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=110.440 E(kin)=37.754 temperature=2.654 | | Etotal =101.259 grad(E)=0.379 E(BOND)=32.045 E(ANGL)=41.524 | | E(DIHE)=6.150 E(IMPR)=18.005 E(VDW )=23.390 E(ELEC)=25.420 | | E(HARM)=0.000 E(CDIH)=3.306 E(NCS )=0.000 E(NOE )=6.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8253.986 E(kin)=3902.801 temperature=274.318 | | Etotal =-12156.786 grad(E)=26.073 E(BOND)=1432.796 E(ANGL)=1158.938 | | E(DIHE)=2296.408 E(IMPR)=276.985 E(VDW )=774.660 E(ELEC)=-18143.603 | | E(HARM)=0.000 E(CDIH)=11.836 E(NCS )=0.000 E(NOE )=35.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8177.241 E(kin)=3929.675 temperature=276.207 | | Etotal =-12106.916 grad(E)=25.972 E(BOND)=1429.382 E(ANGL)=1185.806 | | E(DIHE)=2293.622 E(IMPR)=290.958 E(VDW )=676.781 E(ELEC)=-18036.364 | | E(HARM)=0.000 E(CDIH)=13.018 E(NCS )=0.000 E(NOE )=39.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.052 E(kin)=33.417 temperature=2.349 | | Etotal =51.142 grad(E)=0.288 E(BOND)=27.633 E(ANGL)=29.983 | | E(DIHE)=5.390 E(IMPR)=8.410 E(VDW )=46.853 E(ELEC)=64.305 | | E(HARM)=0.000 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=3.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8062.582 E(kin)=3945.465 temperature=277.317 | | Etotal =-12008.047 grad(E)=26.167 E(BOND)=1438.201 E(ANGL)=1201.245 | | E(DIHE)=2290.199 E(IMPR)=295.761 E(VDW )=642.842 E(ELEC)=-17930.281 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=40.234 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=141.050 E(kin)=38.992 temperature=2.741 | | Etotal =127.317 grad(E)=0.389 E(BOND)=31.193 E(ANGL)=39.370 | | E(DIHE)=6.720 E(IMPR)=14.850 E(VDW )=50.230 E(ELEC)=116.809 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=5.434 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 607563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 608178 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8291.656 E(kin)=3976.475 temperature=279.496 | | Etotal =-12268.132 grad(E)=25.370 E(BOND)=1393.233 E(ANGL)=1140.143 | | E(DIHE)=2288.078 E(IMPR)=271.922 E(VDW )=747.683 E(ELEC)=-18167.579 | | E(HARM)=0.000 E(CDIH)=17.503 E(NCS )=0.000 E(NOE )=40.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8270.039 E(kin)=3918.195 temperature=275.400 | | Etotal =-12188.234 grad(E)=25.814 E(BOND)=1427.506 E(ANGL)=1172.722 | | E(DIHE)=2278.669 E(IMPR)=285.580 E(VDW )=775.796 E(ELEC)=-18180.604 | | E(HARM)=0.000 E(CDIH)=13.115 E(NCS )=0.000 E(NOE )=38.982 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.171 E(kin)=39.625 temperature=2.785 | | Etotal =47.347 grad(E)=0.433 E(BOND)=24.914 E(ANGL)=31.866 | | E(DIHE)=5.710 E(IMPR)=9.356 E(VDW )=17.848 E(ELEC)=29.462 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=4.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8131.734 E(kin)=3936.375 temperature=276.678 | | Etotal =-12068.109 grad(E)=26.049 E(BOND)=1434.636 E(ANGL)=1191.738 | | E(DIHE)=2286.356 E(IMPR)=292.367 E(VDW )=687.160 E(ELEC)=-18013.722 | | E(HARM)=0.000 E(CDIH)=13.539 E(NCS )=0.000 E(NOE )=39.817 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=151.731 E(kin)=41.258 temperature=2.900 | | Etotal =136.998 grad(E)=0.437 E(BOND)=29.681 E(ANGL)=39.403 | | E(DIHE)=8.397 E(IMPR)=14.115 E(VDW )=75.607 E(ELEC)=152.677 | | E(HARM)=0.000 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=5.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609751 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8359.374 E(kin)=3898.937 temperature=274.046 | | Etotal =-12258.311 grad(E)=25.387 E(BOND)=1420.486 E(ANGL)=1135.963 | | E(DIHE)=2275.767 E(IMPR)=272.978 E(VDW )=773.155 E(ELEC)=-18186.865 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=36.479 | | 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)=-8355.936 E(kin)=3918.313 temperature=275.408 | | Etotal =-12274.249 grad(E)=25.656 E(BOND)=1417.951 E(ANGL)=1159.051 | | E(DIHE)=2283.759 E(IMPR)=280.064 E(VDW )=763.870 E(ELEC)=-18227.207 | | E(HARM)=0.000 E(CDIH)=12.490 E(NCS )=0.000 E(NOE )=35.773 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.633 E(kin)=40.513 temperature=2.848 | | Etotal =48.656 grad(E)=0.374 E(BOND)=27.731 E(ANGL)=28.227 | | E(DIHE)=4.784 E(IMPR)=8.592 E(VDW )=8.858 E(ELEC)=24.122 | | E(HARM)=0.000 E(CDIH)=2.729 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8187.785 E(kin)=3931.859 temperature=276.360 | | Etotal =-12119.644 grad(E)=25.951 E(BOND)=1430.465 E(ANGL)=1183.566 | | E(DIHE)=2285.707 E(IMPR)=289.292 E(VDW )=706.337 E(ELEC)=-18067.093 | | E(HARM)=0.000 E(CDIH)=13.277 E(NCS )=0.000 E(NOE )=38.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=164.291 E(kin)=41.811 temperature=2.939 | | Etotal =150.452 grad(E)=0.455 E(BOND)=30.086 E(ANGL)=39.547 | | E(DIHE)=7.738 E(IMPR)=14.009 E(VDW )=73.554 E(ELEC)=161.783 | | E(HARM)=0.000 E(CDIH)=2.809 E(NCS )=0.000 E(NOE )=5.266 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.04255 -0.01116 -0.00942 ang. mom. [amu A/ps] : -21118.23867 -67778.88289 165908.09425 kin. ener. [Kcal/mol] : 0.57728 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-8638.675 E(kin)=3519.822 temperature=247.399 | | Etotal =-12158.497 grad(E)=25.925 E(BOND)=1396.761 E(ANGL)=1176.467 | | E(DIHE)=2275.767 E(IMPR)=356.013 E(VDW )=773.155 E(ELEC)=-18186.865 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=36.479 | | 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 610065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9016.137 E(kin)=3600.411 temperature=253.064 | | Etotal =-12616.548 grad(E)=24.535 E(BOND)=1355.457 E(ANGL)=1058.368 | | E(DIHE)=2293.853 E(IMPR)=268.890 E(VDW )=735.020 E(ELEC)=-18381.627 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=40.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8865.822 E(kin)=3603.940 temperature=253.312 | | Etotal =-12469.762 grad(E)=25.031 E(BOND)=1395.967 E(ANGL)=1090.752 | | E(DIHE)=2288.002 E(IMPR)=270.673 E(VDW )=733.947 E(ELEC)=-18299.197 | | E(HARM)=0.000 E(CDIH)=12.891 E(NCS )=0.000 E(NOE )=37.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.548 E(kin)=32.384 temperature=2.276 | | Etotal =115.156 grad(E)=0.277 E(BOND)=23.866 E(ANGL)=30.517 | | E(DIHE)=6.558 E(IMPR)=14.489 E(VDW )=20.076 E(ELEC)=71.896 | | E(HARM)=0.000 E(CDIH)=1.998 E(NCS )=0.000 E(NOE )=4.879 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 609222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609282 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9084.611 E(kin)=3575.393 temperature=251.305 | | Etotal =-12660.004 grad(E)=24.694 E(BOND)=1368.539 E(ANGL)=1067.243 | | E(DIHE)=2308.200 E(IMPR)=266.830 E(VDW )=783.083 E(ELEC)=-18500.527 | | E(HARM)=0.000 E(CDIH)=8.032 E(NCS )=0.000 E(NOE )=38.595 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9061.814 E(kin)=3565.041 temperature=250.578 | | Etotal =-12626.855 grad(E)=24.690 E(BOND)=1376.928 E(ANGL)=1072.825 | | E(DIHE)=2300.099 E(IMPR)=260.393 E(VDW )=750.699 E(ELEC)=-18442.662 | | E(HARM)=0.000 E(CDIH)=13.469 E(NCS )=0.000 E(NOE )=41.395 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.555 E(kin)=17.959 temperature=1.262 | | Etotal =20.373 grad(E)=0.170 E(BOND)=20.259 E(ANGL)=21.791 | | E(DIHE)=6.819 E(IMPR)=12.032 E(VDW )=37.794 E(ELEC)=39.760 | | E(HARM)=0.000 E(CDIH)=2.502 E(NCS )=0.000 E(NOE )=6.281 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8963.818 E(kin)=3584.490 temperature=251.945 | | Etotal =-12548.308 grad(E)=24.861 E(BOND)=1386.447 E(ANGL)=1081.789 | | E(DIHE)=2294.050 E(IMPR)=265.533 E(VDW )=742.323 E(ELEC)=-18370.929 | | E(HARM)=0.000 E(CDIH)=13.180 E(NCS )=0.000 E(NOE )=39.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=134.114 E(kin)=32.618 temperature=2.293 | | Etotal =114.050 grad(E)=0.286 E(BOND)=24.096 E(ANGL)=27.990 | | E(DIHE)=9.019 E(IMPR)=14.275 E(VDW )=31.399 E(ELEC)=92.307 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=6.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610281 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611168 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9168.158 E(kin)=3567.036 temperature=250.718 | | Etotal =-12735.194 grad(E)=24.285 E(BOND)=1350.920 E(ANGL)=1090.918 | | E(DIHE)=2287.182 E(IMPR)=270.082 E(VDW )=749.587 E(ELEC)=-18527.281 | | E(HARM)=0.000 E(CDIH)=11.981 E(NCS )=0.000 E(NOE )=31.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9113.628 E(kin)=3566.464 temperature=250.678 | | Etotal =-12680.092 grad(E)=24.616 E(BOND)=1365.746 E(ANGL)=1081.699 | | E(DIHE)=2301.114 E(IMPR)=263.155 E(VDW )=754.137 E(ELEC)=-18497.382 | | E(HARM)=0.000 E(CDIH)=12.719 E(NCS )=0.000 E(NOE )=38.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.363 E(kin)=23.175 temperature=1.629 | | Etotal =44.546 grad(E)=0.136 E(BOND)=21.107 E(ANGL)=25.121 | | E(DIHE)=7.687 E(IMPR)=12.105 E(VDW )=36.867 E(ELEC)=17.873 | | E(HARM)=0.000 E(CDIH)=2.880 E(NCS )=0.000 E(NOE )=5.091 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9013.755 E(kin)=3578.482 temperature=251.522 | | Etotal =-12592.236 grad(E)=24.779 E(BOND)=1379.547 E(ANGL)=1081.759 | | E(DIHE)=2296.405 E(IMPR)=264.741 E(VDW )=746.261 E(ELEC)=-18413.080 | | E(HARM)=0.000 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=39.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.982 E(kin)=30.992 temperature=2.178 | | Etotal =114.858 grad(E)=0.272 E(BOND)=25.116 E(ANGL)=27.067 | | E(DIHE)=9.220 E(IMPR)=13.636 E(VDW )=33.784 E(ELEC)=96.645 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=5.721 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 611882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 612762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614986 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9231.957 E(kin)=3555.259 temperature=249.890 | | Etotal =-12787.216 grad(E)=24.609 E(BOND)=1397.621 E(ANGL)=1044.063 | | E(DIHE)=2287.937 E(IMPR)=272.415 E(VDW )=813.036 E(ELEC)=-18657.775 | | E(HARM)=0.000 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=38.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9197.552 E(kin)=3565.230 temperature=250.591 | | Etotal =-12762.781 grad(E)=24.473 E(BOND)=1366.113 E(ANGL)=1062.634 | | E(DIHE)=2302.741 E(IMPR)=264.861 E(VDW )=778.172 E(ELEC)=-18590.809 | | E(HARM)=0.000 E(CDIH)=13.849 E(NCS )=0.000 E(NOE )=39.658 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.400 E(kin)=23.144 temperature=1.627 | | Etotal =39.380 grad(E)=0.187 E(BOND)=16.474 E(ANGL)=16.602 | | E(DIHE)=9.683 E(IMPR)=9.128 E(VDW )=29.956 E(ELEC)=62.915 | | E(HARM)=0.000 E(CDIH)=1.921 E(NCS )=0.000 E(NOE )=4.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9059.704 E(kin)=3575.169 temperature=251.289 | | Etotal =-12634.872 grad(E)=24.703 E(BOND)=1376.189 E(ANGL)=1076.978 | | E(DIHE)=2297.989 E(IMPR)=264.771 E(VDW )=754.239 E(ELEC)=-18457.512 | | E(HARM)=0.000 E(CDIH)=13.232 E(NCS )=0.000 E(NOE )=39.244 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=140.217 E(kin)=29.786 temperature=2.094 | | Etotal =125.441 grad(E)=0.286 E(BOND)=23.975 E(ANGL)=26.210 | | E(DIHE)=9.733 E(IMPR)=12.660 E(VDW )=35.655 E(ELEC)=117.972 | | E(HARM)=0.000 E(CDIH)=2.401 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.02280 0.00334 -0.01578 ang. mom. [amu A/ps] : 65494.36154 29953.43313 43530.36095 kin. ener. [Kcal/mol] : 0.22243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-9476.086 E(kin)=3211.113 temperature=225.701 | | Etotal =-12687.199 grad(E)=25.406 E(BOND)=1373.644 E(ANGL)=1083.375 | | E(DIHE)=2287.937 E(IMPR)=357.097 E(VDW )=813.036 E(ELEC)=-18657.775 | | E(HARM)=0.000 E(CDIH)=16.896 E(NCS )=0.000 E(NOE )=38.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615183 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615366 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9888.526 E(kin)=3210.302 temperature=225.644 | | Etotal =-13098.828 grad(E)=23.751 E(BOND)=1311.290 E(ANGL)=986.237 | | E(DIHE)=2295.470 E(IMPR)=230.457 E(VDW )=818.392 E(ELEC)=-18785.883 | | E(HARM)=0.000 E(CDIH)=11.475 E(NCS )=0.000 E(NOE )=33.734 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9751.898 E(kin)=3250.226 temperature=228.450 | | Etotal =-13002.124 grad(E)=24.245 E(BOND)=1320.100 E(ANGL)=1004.476 | | E(DIHE)=2299.599 E(IMPR)=258.109 E(VDW )=783.818 E(ELEC)=-18719.246 | | E(HARM)=0.000 E(CDIH)=13.047 E(NCS )=0.000 E(NOE )=37.972 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.573 E(kin)=36.650 temperature=2.576 | | Etotal =98.486 grad(E)=0.281 E(BOND)=26.369 E(ANGL)=40.751 | | E(DIHE)=9.503 E(IMPR)=18.486 E(VDW )=22.010 E(ELEC)=26.886 | | E(HARM)=0.000 E(CDIH)=1.409 E(NCS )=0.000 E(NOE )=3.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615342 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10025.300 E(kin)=3183.479 temperature=223.759 | | Etotal =-13208.778 grad(E)=23.851 E(BOND)=1328.737 E(ANGL)=967.958 | | E(DIHE)=2294.416 E(IMPR)=242.741 E(VDW )=867.700 E(ELEC)=-18960.030 | | E(HARM)=0.000 E(CDIH)=14.185 E(NCS )=0.000 E(NOE )=35.515 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9949.291 E(kin)=3218.111 temperature=226.193 | | Etotal =-13167.402 grad(E)=23.893 E(BOND)=1307.982 E(ANGL)=981.664 | | E(DIHE)=2297.025 E(IMPR)=236.364 E(VDW )=846.316 E(ELEC)=-18891.808 | | E(HARM)=0.000 E(CDIH)=14.482 E(NCS )=0.000 E(NOE )=40.572 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.355 E(kin)=23.272 temperature=1.636 | | Etotal =48.231 grad(E)=0.178 E(BOND)=22.733 E(ANGL)=13.397 | | E(DIHE)=4.550 E(IMPR)=8.362 E(VDW )=22.593 E(ELEC)=44.898 | | E(HARM)=0.000 E(CDIH)=1.834 E(NCS )=0.000 E(NOE )=4.312 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-9850.595 E(kin)=3234.169 temperature=227.321 | | Etotal =-13084.763 grad(E)=24.069 E(BOND)=1314.041 E(ANGL)=993.070 | | E(DIHE)=2298.312 E(IMPR)=247.236 E(VDW )=815.067 E(ELEC)=-18805.527 | | E(HARM)=0.000 E(CDIH)=13.765 E(NCS )=0.000 E(NOE )=39.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.559 E(kin)=34.645 temperature=2.435 | | Etotal =113.323 grad(E)=0.294 E(BOND)=25.353 E(ANGL)=32.406 | | E(DIHE)=7.561 E(IMPR)=18.001 E(VDW )=38.392 E(ELEC)=93.882 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=4.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617549 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10028.728 E(kin)=3196.741 temperature=224.691 | | Etotal =-13225.469 grad(E)=23.753 E(BOND)=1293.101 E(ANGL)=973.107 | | E(DIHE)=2287.544 E(IMPR)=235.489 E(VDW )=935.354 E(ELEC)=-19001.176 | | E(HARM)=0.000 E(CDIH)=11.373 E(NCS )=0.000 E(NOE )=39.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10036.906 E(kin)=3201.884 temperature=225.052 | | Etotal =-13238.790 grad(E)=23.684 E(BOND)=1297.426 E(ANGL)=960.309 | | E(DIHE)=2290.588 E(IMPR)=242.871 E(VDW )=924.318 E(ELEC)=-19005.572 | | E(HARM)=0.000 E(CDIH)=13.305 E(NCS )=0.000 E(NOE )=37.964 | | 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)=9.870 E(kin)=18.598 temperature=1.307 | | Etotal =19.614 grad(E)=0.167 E(BOND)=19.124 E(ANGL)=14.897 | | E(DIHE)=3.774 E(IMPR)=9.250 E(VDW )=13.634 E(ELEC)=14.443 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=2.246 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9912.698 E(kin)=3223.407 temperature=226.565 | | Etotal =-13136.106 grad(E)=23.941 E(BOND)=1308.503 E(ANGL)=982.150 | | E(DIHE)=2295.737 E(IMPR)=245.781 E(VDW )=851.484 E(ELEC)=-18872.209 | | E(HARM)=0.000 E(CDIH)=13.612 E(NCS )=0.000 E(NOE )=38.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=142.051 E(kin)=33.869 temperature=2.381 | | Etotal =118.160 grad(E)=0.316 E(BOND)=24.734 E(ANGL)=31.821 | | E(DIHE)=7.491 E(IMPR)=15.773 E(VDW )=60.803 E(ELEC)=121.813 | | E(HARM)=0.000 E(CDIH)=2.106 E(NCS )=0.000 E(NOE )=3.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618775 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10044.642 E(kin)=3192.415 temperature=224.387 | | Etotal =-13237.056 grad(E)=23.865 E(BOND)=1287.215 E(ANGL)=986.480 | | E(DIHE)=2277.384 E(IMPR)=245.947 E(VDW )=864.369 E(ELEC)=-18949.441 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=37.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10033.540 E(kin)=3203.213 temperature=225.146 | | Etotal =-13236.753 grad(E)=23.707 E(BOND)=1297.670 E(ANGL)=967.238 | | E(DIHE)=2281.672 E(IMPR)=244.545 E(VDW )=866.865 E(ELEC)=-18939.564 | | E(HARM)=0.000 E(CDIH)=10.899 E(NCS )=0.000 E(NOE )=33.921 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.825 E(kin)=17.672 temperature=1.242 | | Etotal =19.746 grad(E)=0.177 E(BOND)=18.462 E(ANGL)=16.133 | | E(DIHE)=5.635 E(IMPR)=8.035 E(VDW )=33.457 E(ELEC)=32.528 | | E(HARM)=0.000 E(CDIH)=1.807 E(NCS )=0.000 E(NOE )=2.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9942.909 E(kin)=3218.359 temperature=226.210 | | Etotal =-13161.267 grad(E)=23.882 E(BOND)=1305.795 E(ANGL)=978.422 | | E(DIHE)=2292.221 E(IMPR)=245.472 E(VDW )=855.329 E(ELEC)=-18889.048 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=37.607 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=133.776 E(kin)=31.857 temperature=2.239 | | Etotal =111.661 grad(E)=0.305 E(BOND)=23.792 E(ANGL)=29.431 | | E(DIHE)=9.334 E(IMPR)=14.248 E(VDW )=55.650 E(ELEC)=110.652 | | E(HARM)=0.000 E(CDIH)=2.350 E(NCS )=0.000 E(NOE )=4.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.00382 0.00089 -0.00222 ang. mom. [amu A/ps] : 22906.44356 -4456.75903 -14472.22821 kin. ener. [Kcal/mol] : 0.00578 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-10365.525 E(kin)=2839.669 temperature=199.593 | | Etotal =-13205.194 grad(E)=24.029 E(BOND)=1266.604 E(ANGL)=1022.657 | | E(DIHE)=2277.384 E(IMPR)=262.243 E(VDW )=864.369 E(ELEC)=-18949.441 | | E(HARM)=0.000 E(CDIH)=13.174 E(NCS )=0.000 E(NOE )=37.815 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10773.412 E(kin)=2880.521 temperature=202.464 | | Etotal =-13653.933 grad(E)=22.956 E(BOND)=1237.489 E(ANGL)=899.505 | | E(DIHE)=2285.091 E(IMPR)=208.766 E(VDW )=948.040 E(ELEC)=-19281.387 | | E(HARM)=0.000 E(CDIH)=9.294 E(NCS )=0.000 E(NOE )=39.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10610.984 E(kin)=2896.548 temperature=203.591 | | Etotal =-13507.532 grad(E)=23.055 E(BOND)=1230.905 E(ANGL)=920.525 | | E(DIHE)=2281.633 E(IMPR)=232.973 E(VDW )=892.693 E(ELEC)=-19112.447 | | E(HARM)=0.000 E(CDIH)=11.056 E(NCS )=0.000 E(NOE )=35.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.542 E(kin)=28.020 temperature=1.969 | | Etotal =102.642 grad(E)=0.324 E(BOND)=19.490 E(ANGL)=28.202 | | E(DIHE)=4.336 E(IMPR)=11.676 E(VDW )=29.963 E(ELEC)=93.521 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=2.868 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619777 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620268 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10872.775 E(kin)=2863.958 temperature=201.300 | | Etotal =-13736.733 grad(E)=22.604 E(BOND)=1242.931 E(ANGL)=931.878 | | E(DIHE)=2262.349 E(IMPR)=216.310 E(VDW )=956.526 E(ELEC)=-19393.072 | | E(HARM)=0.000 E(CDIH)=16.087 E(NCS )=0.000 E(NOE )=30.258 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10821.320 E(kin)=2856.773 temperature=200.795 | | Etotal =-13678.093 grad(E)=22.616 E(BOND)=1215.179 E(ANGL)=907.424 | | E(DIHE)=2270.109 E(IMPR)=215.208 E(VDW )=950.267 E(ELEC)=-19282.680 | | E(HARM)=0.000 E(CDIH)=10.487 E(NCS )=0.000 E(NOE )=35.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.080 E(kin)=21.747 temperature=1.529 | | Etotal =37.773 grad(E)=0.246 E(BOND)=20.745 E(ANGL)=14.985 | | E(DIHE)=5.882 E(IMPR)=7.594 E(VDW )=13.648 E(ELEC)=44.380 | | E(HARM)=0.000 E(CDIH)=2.503 E(NCS )=0.000 E(NOE )=4.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10716.152 E(kin)=2876.660 temperature=202.193 | | Etotal =-13592.812 grad(E)=22.835 E(BOND)=1223.042 E(ANGL)=913.975 | | E(DIHE)=2275.871 E(IMPR)=224.090 E(VDW )=921.480 E(ELEC)=-19197.563 | | E(HARM)=0.000 E(CDIH)=10.771 E(NCS )=0.000 E(NOE )=35.521 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.944 E(kin)=32.008 temperature=2.250 | | Etotal =115.125 grad(E)=0.362 E(BOND)=21.609 E(ANGL)=23.513 | | E(DIHE)=7.740 E(IMPR)=13.262 E(VDW )=37.024 E(ELEC)=112.262 | | E(HARM)=0.000 E(CDIH)=2.269 E(NCS )=0.000 E(NOE )=3.708 | | 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 620509 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 621385 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10912.172 E(kin)=2859.989 temperature=201.021 | | Etotal =-13772.161 grad(E)=22.382 E(BOND)=1205.925 E(ANGL)=883.072 | | E(DIHE)=2281.856 E(IMPR)=225.754 E(VDW )=1000.291 E(ELEC)=-19416.166 | | E(HARM)=0.000 E(CDIH)=10.364 E(NCS )=0.000 E(NOE )=36.743 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10895.064 E(kin)=2849.717 temperature=200.299 | | Etotal =-13744.782 grad(E)=22.498 E(BOND)=1210.981 E(ANGL)=905.141 | | E(DIHE)=2278.016 E(IMPR)=218.680 E(VDW )=977.571 E(ELEC)=-19380.684 | | E(HARM)=0.000 E(CDIH)=10.050 E(NCS )=0.000 E(NOE )=35.463 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.176 E(kin)=19.511 temperature=1.371 | | Etotal =22.090 grad(E)=0.207 E(BOND)=17.191 E(ANGL)=15.675 | | E(DIHE)=7.716 E(IMPR)=8.209 E(VDW )=13.329 E(ELEC)=22.589 | | E(HARM)=0.000 E(CDIH)=1.950 E(NCS )=0.000 E(NOE )=2.107 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10775.790 E(kin)=2867.679 temperature=201.562 | | Etotal =-13643.469 grad(E)=22.723 E(BOND)=1219.022 E(ANGL)=911.030 | | E(DIHE)=2276.586 E(IMPR)=222.287 E(VDW )=940.177 E(ELEC)=-19258.604 | | E(HARM)=0.000 E(CDIH)=10.531 E(NCS )=0.000 E(NOE )=35.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=139.582 E(kin)=31.165 temperature=2.190 | | Etotal =118.873 grad(E)=0.356 E(BOND)=21.027 E(ANGL)=21.629 | | E(DIHE)=7.798 E(IMPR)=12.092 E(VDW )=40.893 E(ELEC)=126.585 | | E(HARM)=0.000 E(CDIH)=2.194 E(NCS )=0.000 E(NOE )=3.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623147 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10976.444 E(kin)=2834.776 temperature=199.249 | | Etotal =-13811.220 grad(E)=22.489 E(BOND)=1195.971 E(ANGL)=878.077 | | E(DIHE)=2289.005 E(IMPR)=240.372 E(VDW )=1012.221 E(ELEC)=-19478.138 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=37.184 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10949.024 E(kin)=2853.070 temperature=200.535 | | Etotal =-13802.094 grad(E)=22.494 E(BOND)=1204.519 E(ANGL)=888.009 | | E(DIHE)=2285.600 E(IMPR)=225.649 E(VDW )=1009.403 E(ELEC)=-19460.508 | | E(HARM)=0.000 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=33.751 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.788 E(kin)=13.572 temperature=0.954 | | Etotal =17.740 grad(E)=0.145 E(BOND)=17.981 E(ANGL)=14.648 | | E(DIHE)=3.028 E(IMPR)=8.240 E(VDW )=8.041 E(ELEC)=27.149 | | E(HARM)=0.000 E(CDIH)=2.040 E(NCS )=0.000 E(NOE )=4.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10819.098 E(kin)=2864.027 temperature=201.305 | | Etotal =-13683.125 grad(E)=22.666 E(BOND)=1215.396 E(ANGL)=905.275 | | E(DIHE)=2278.840 E(IMPR)=223.127 E(VDW )=957.484 E(ELEC)=-19309.080 | | E(HARM)=0.000 E(CDIH)=10.769 E(NCS )=0.000 E(NOE )=35.064 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=142.484 E(kin)=28.539 temperature=2.006 | | Etotal =124.075 grad(E)=0.332 E(BOND)=21.257 E(ANGL)=22.447 | | E(DIHE)=7.945 E(IMPR)=11.348 E(VDW )=46.571 E(ELEC)=140.874 | | E(HARM)=0.000 E(CDIH)=2.196 E(NCS )=0.000 E(NOE )=3.553 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.00731 0.02293 -0.01246 ang. mom. [amu A/ps] :-119624.01102 34623.49793 43486.56428 kin. ener. [Kcal/mol] : 0.20942 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-11344.511 E(kin)=2443.815 temperature=171.769 | | Etotal =-13788.326 grad(E)=22.564 E(BOND)=1178.750 E(ANGL)=911.155 | | E(DIHE)=2289.005 E(IMPR)=247.409 E(VDW )=1012.221 E(ELEC)=-19478.138 | | E(HARM)=0.000 E(CDIH)=14.088 E(NCS )=0.000 E(NOE )=37.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 622878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622595 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11651.732 E(kin)=2506.486 temperature=176.175 | | Etotal =-14158.219 grad(E)=21.327 E(BOND)=1145.033 E(ANGL)=844.507 | | E(DIHE)=2281.396 E(IMPR)=196.354 E(VDW )=985.318 E(ELEC)=-19653.116 | | E(HARM)=0.000 E(CDIH)=7.692 E(NCS )=0.000 E(NOE )=34.596 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11525.892 E(kin)=2527.842 temperature=177.676 | | Etotal =-14053.734 grad(E)=21.743 E(BOND)=1165.226 E(ANGL)=839.354 | | E(DIHE)=2287.125 E(IMPR)=205.835 E(VDW )=997.179 E(ELEC)=-19593.787 | | E(HARM)=0.000 E(CDIH)=9.654 E(NCS )=0.000 E(NOE )=35.679 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=107.374 E(kin)=27.066 temperature=1.902 | | Etotal =97.275 grad(E)=0.323 E(BOND)=28.876 E(ANGL)=23.854 | | E(DIHE)=4.594 E(IMPR)=9.158 E(VDW )=17.683 E(ELEC)=55.336 | | E(HARM)=0.000 E(CDIH)=1.492 E(NCS )=0.000 E(NOE )=2.630 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623483 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11728.172 E(kin)=2491.535 temperature=175.124 | | Etotal =-14219.707 grad(E)=20.978 E(BOND)=1177.395 E(ANGL)=805.057 | | E(DIHE)=2281.707 E(IMPR)=209.237 E(VDW )=991.644 E(ELEC)=-19725.534 | | E(HARM)=0.000 E(CDIH)=13.492 E(NCS )=0.000 E(NOE )=27.295 | | 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)=-11720.519 E(kin)=2498.427 temperature=175.608 | | Etotal =-14218.946 grad(E)=21.362 E(BOND)=1140.533 E(ANGL)=814.258 | | E(DIHE)=2282.696 E(IMPR)=198.840 E(VDW )=996.820 E(ELEC)=-19699.566 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=36.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.636 E(kin)=26.428 temperature=1.858 | | Etotal =37.601 grad(E)=0.277 E(BOND)=25.230 E(ANGL)=20.896 | | E(DIHE)=3.040 E(IMPR)=8.825 E(VDW )=8.858 E(ELEC)=31.728 | | E(HARM)=0.000 E(CDIH)=1.958 E(NCS )=0.000 E(NOE )=3.685 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11623.206 E(kin)=2513.135 temperature=176.642 | | Etotal =-14136.340 grad(E)=21.552 E(BOND)=1152.879 E(ANGL)=826.806 | | E(DIHE)=2284.911 E(IMPR)=202.337 E(VDW )=996.999 E(ELEC)=-19646.676 | | E(HARM)=0.000 E(CDIH)=10.215 E(NCS )=0.000 E(NOE )=36.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.265 E(kin)=30.526 temperature=2.146 | | Etotal =110.733 grad(E)=0.356 E(BOND)=29.793 E(ANGL)=25.696 | | E(DIHE)=4.481 E(IMPR)=9.649 E(VDW )=13.986 E(ELEC)=69.510 | | E(HARM)=0.000 E(CDIH)=1.829 E(NCS )=0.000 E(NOE )=3.241 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 623932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624448 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11801.656 E(kin)=2512.427 temperature=176.592 | | Etotal =-14314.082 grad(E)=21.258 E(BOND)=1119.281 E(ANGL)=794.798 | | E(DIHE)=2278.728 E(IMPR)=197.088 E(VDW )=1036.249 E(ELEC)=-19793.336 | | E(HARM)=0.000 E(CDIH)=14.518 E(NCS )=0.000 E(NOE )=38.592 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11760.630 E(kin)=2500.130 temperature=175.728 | | Etotal =-14260.760 grad(E)=21.275 E(BOND)=1137.208 E(ANGL)=811.360 | | E(DIHE)=2281.987 E(IMPR)=201.233 E(VDW )=1011.837 E(ELEC)=-19752.192 | | E(HARM)=0.000 E(CDIH)=12.358 E(NCS )=0.000 E(NOE )=35.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.084 E(kin)=21.652 temperature=1.522 | | Etotal =32.798 grad(E)=0.295 E(BOND)=22.492 E(ANGL)=19.786 | | E(DIHE)=4.821 E(IMPR)=10.153 E(VDW )=15.180 E(ELEC)=37.703 | | E(HARM)=0.000 E(CDIH)=2.037 E(NCS )=0.000 E(NOE )=3.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11669.014 E(kin)=2508.800 temperature=176.337 | | Etotal =-14177.813 grad(E)=21.460 E(BOND)=1147.655 E(ANGL)=821.657 | | E(DIHE)=2283.936 E(IMPR)=201.969 E(VDW )=1001.945 E(ELEC)=-19681.848 | | E(HARM)=0.000 E(CDIH)=10.929 E(NCS )=0.000 E(NOE )=35.942 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.551 E(kin)=28.549 temperature=2.007 | | Etotal =109.422 grad(E)=0.361 E(BOND)=28.548 E(ANGL)=24.974 | | E(DIHE)=4.799 E(IMPR)=9.834 E(VDW )=16.004 E(ELEC)=78.544 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=3.279 | | 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 625380 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627053 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11790.737 E(kin)=2484.558 temperature=174.633 | | Etotal =-14275.295 grad(E)=21.223 E(BOND)=1121.488 E(ANGL)=800.375 | | E(DIHE)=2290.019 E(IMPR)=197.865 E(VDW )=1066.320 E(ELEC)=-19799.597 | | E(HARM)=0.000 E(CDIH)=11.710 E(NCS )=0.000 E(NOE )=36.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11797.229 E(kin)=2488.138 temperature=174.885 | | Etotal =-14285.366 grad(E)=21.146 E(BOND)=1132.607 E(ANGL)=797.758 | | E(DIHE)=2284.822 E(IMPR)=203.976 E(VDW )=1041.786 E(ELEC)=-19793.942 | | E(HARM)=0.000 E(CDIH)=12.908 E(NCS )=0.000 E(NOE )=34.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.973 E(kin)=19.543 temperature=1.374 | | Etotal =24.993 grad(E)=0.264 E(BOND)=23.746 E(ANGL)=15.790 | | E(DIHE)=7.578 E(IMPR)=6.778 E(VDW )=14.223 E(ELEC)=30.487 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=2.900 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-11701.068 E(kin)=2503.634 temperature=175.974 | | Etotal =-14204.702 grad(E)=21.381 E(BOND)=1143.893 E(ANGL)=815.683 | | E(DIHE)=2284.158 E(IMPR)=202.471 E(VDW )=1011.905 E(ELEC)=-19709.872 | | E(HARM)=0.000 E(CDIH)=11.424 E(NCS )=0.000 E(NOE )=35.636 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.042 E(kin)=28.050 temperature=1.972 | | Etotal =106.325 grad(E)=0.366 E(BOND)=28.190 E(ANGL)=25.243 | | E(DIHE)=5.637 E(IMPR)=9.207 E(VDW )=23.244 E(ELEC)=84.942 | | E(HARM)=0.000 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.00661 0.02370 -0.01257 ang. mom. [amu A/ps] : -27565.65401 91726.32969 73732.74469 kin. ener. [Kcal/mol] : 0.21775 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-12091.355 E(kin)=2155.583 temperature=151.510 | | Etotal =-14246.938 grad(E)=21.369 E(BOND)=1112.125 E(ANGL)=830.960 | | E(DIHE)=2290.019 E(IMPR)=205.001 E(VDW )=1066.320 E(ELEC)=-19799.597 | | E(HARM)=0.000 E(CDIH)=11.710 E(NCS )=0.000 E(NOE )=36.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627142 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12511.440 E(kin)=2164.949 temperature=152.169 | | Etotal =-14676.389 grad(E)=19.567 E(BOND)=1020.004 E(ANGL)=739.580 | | E(DIHE)=2283.129 E(IMPR)=182.427 E(VDW )=1080.988 E(ELEC)=-20027.686 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=34.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12342.893 E(kin)=2185.067 temperature=153.583 | | Etotal =-14527.960 grad(E)=20.061 E(BOND)=1074.205 E(ANGL)=755.217 | | E(DIHE)=2288.809 E(IMPR)=189.626 E(VDW )=1033.764 E(ELEC)=-19914.408 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=33.317 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.865 E(kin)=25.077 temperature=1.763 | | Etotal =113.845 grad(E)=0.335 E(BOND)=26.598 E(ANGL)=23.470 | | E(DIHE)=3.816 E(IMPR)=6.863 E(VDW )=25.262 E(ELEC)=71.240 | | E(HARM)=0.000 E(CDIH)=1.588 E(NCS )=0.000 E(NOE )=2.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 627323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627817 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12551.669 E(kin)=2157.895 temperature=151.673 | | Etotal =-14709.564 grad(E)=19.369 E(BOND)=1053.061 E(ANGL)=712.020 | | E(DIHE)=2284.783 E(IMPR)=178.267 E(VDW )=1079.693 E(ELEC)=-20064.342 | | E(HARM)=0.000 E(CDIH)=13.682 E(NCS )=0.000 E(NOE )=33.271 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12540.217 E(kin)=2138.456 temperature=150.307 | | Etotal =-14678.673 grad(E)=19.670 E(BOND)=1056.615 E(ANGL)=724.397 | | E(DIHE)=2288.119 E(IMPR)=183.097 E(VDW )=1110.807 E(ELEC)=-20086.777 | | E(HARM)=0.000 E(CDIH)=12.008 E(NCS )=0.000 E(NOE )=33.061 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.418 E(kin)=11.834 temperature=0.832 | | Etotal =12.926 grad(E)=0.177 E(BOND)=16.491 E(ANGL)=11.785 | | E(DIHE)=4.571 E(IMPR)=6.901 E(VDW )=15.963 E(ELEC)=18.041 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=2.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12441.555 E(kin)=2161.762 temperature=151.945 | | Etotal =-14603.317 grad(E)=19.866 E(BOND)=1065.410 E(ANGL)=739.807 | | E(DIHE)=2288.464 E(IMPR)=186.362 E(VDW )=1072.285 E(ELEC)=-20000.593 | | E(HARM)=0.000 E(CDIH)=11.759 E(NCS )=0.000 E(NOE )=33.189 | | 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 100 steps ----------------------- | E(kin)+E(total)=134.435 E(kin)=30.457 temperature=2.141 | | Etotal =110.646 grad(E)=0.332 E(BOND)=23.813 E(ANGL)=24.132 | | E(DIHE)=4.225 E(IMPR)=7.617 E(VDW )=43.936 E(ELEC)=100.638 | | E(HARM)=0.000 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=2.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 628628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12558.092 E(kin)=2131.922 temperature=149.847 | | Etotal =-14690.014 grad(E)=19.824 E(BOND)=1058.108 E(ANGL)=761.744 | | E(DIHE)=2287.183 E(IMPR)=179.033 E(VDW )=1095.517 E(ELEC)=-20114.271 | | E(HARM)=0.000 E(CDIH)=10.534 E(NCS )=0.000 E(NOE )=32.139 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12569.208 E(kin)=2134.742 temperature=150.046 | | Etotal =-14703.949 grad(E)=19.614 E(BOND)=1054.222 E(ANGL)=746.569 | | E(DIHE)=2282.299 E(IMPR)=183.099 E(VDW )=1094.608 E(ELEC)=-20112.960 | | E(HARM)=0.000 E(CDIH)=10.653 E(NCS )=0.000 E(NOE )=37.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.333 E(kin)=16.159 temperature=1.136 | | Etotal =19.605 grad(E)=0.184 E(BOND)=16.882 E(ANGL)=14.633 | | E(DIHE)=2.711 E(IMPR)=6.679 E(VDW )=4.544 E(ELEC)=21.952 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=4.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12484.106 E(kin)=2152.755 temperature=151.312 | | Etotal =-14636.861 grad(E)=19.782 E(BOND)=1061.681 E(ANGL)=742.061 | | E(DIHE)=2286.409 E(IMPR)=185.274 E(VDW )=1079.726 E(ELEC)=-20038.048 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=34.646 | | 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)=125.415 E(kin)=29.457 temperature=2.070 | | Etotal =102.666 grad(E)=0.314 E(BOND)=22.379 E(ANGL)=21.674 | | E(DIHE)=4.774 E(IMPR)=7.478 E(VDW )=37.477 E(ELEC)=98.583 | | E(HARM)=0.000 E(CDIH)=1.638 E(NCS )=0.000 E(NOE )=3.941 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 630458 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12582.133 E(kin)=2122.823 temperature=149.208 | | Etotal =-14704.956 grad(E)=19.702 E(BOND)=1064.083 E(ANGL)=741.581 | | E(DIHE)=2282.145 E(IMPR)=193.616 E(VDW )=1141.511 E(ELEC)=-20176.401 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=36.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12583.748 E(kin)=2137.059 temperature=150.208 | | Etotal =-14720.808 grad(E)=19.565 E(BOND)=1050.912 E(ANGL)=734.818 | | E(DIHE)=2282.795 E(IMPR)=183.411 E(VDW )=1101.672 E(ELEC)=-20117.780 | | E(HARM)=0.000 E(CDIH)=10.581 E(NCS )=0.000 E(NOE )=32.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.481 E(kin)=16.615 temperature=1.168 | | Etotal =17.971 grad(E)=0.190 E(BOND)=17.450 E(ANGL)=12.134 | | E(DIHE)=5.089 E(IMPR)=8.150 E(VDW )=20.781 E(ELEC)=28.317 | | E(HARM)=0.000 E(CDIH)=2.397 E(NCS )=0.000 E(NOE )=3.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12509.017 E(kin)=2148.831 temperature=151.036 | | Etotal =-14657.848 grad(E)=19.727 E(BOND)=1058.989 E(ANGL)=740.250 | | E(DIHE)=2285.505 E(IMPR)=184.808 E(VDW )=1085.213 E(ELEC)=-20057.981 | | E(HARM)=0.000 E(CDIH)=11.188 E(NCS )=0.000 E(NOE )=34.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.035 E(kin)=27.676 temperature=1.945 | | Etotal =96.474 grad(E)=0.303 E(BOND)=21.760 E(ANGL)=19.974 | | E(DIHE)=5.101 E(IMPR)=7.694 E(VDW )=35.379 E(ELEC)=93.174 | | E(HARM)=0.000 E(CDIH)=1.890 E(NCS )=0.000 E(NOE )=3.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.02549 -0.00655 0.01400 ang. mom. [amu A/ps] : 307.41051 21390.04635 55965.92432 kin. ener. [Kcal/mol] : 0.25338 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-12870.620 E(kin)=1798.919 temperature=126.441 | | Etotal =-14669.539 grad(E)=19.901 E(BOND)=1064.083 E(ANGL)=771.699 | | E(DIHE)=2282.145 E(IMPR)=198.916 E(VDW )=1141.511 E(ELEC)=-20176.401 | | E(HARM)=0.000 E(CDIH)=11.839 E(NCS )=0.000 E(NOE )=36.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 632795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633164 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13312.030 E(kin)=1793.958 temperature=126.093 | | Etotal =-15105.988 grad(E)=18.201 E(BOND)=983.696 E(ANGL)=641.606 | | E(DIHE)=2283.635 E(IMPR)=171.923 E(VDW )=1119.980 E(ELEC)=-20348.046 | | E(HARM)=0.000 E(CDIH)=11.536 E(NCS )=0.000 E(NOE )=29.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13153.318 E(kin)=1831.616 temperature=128.740 | | Etotal =-14984.934 grad(E)=18.639 E(BOND)=993.660 E(ANGL)=677.841 | | E(DIHE)=2286.694 E(IMPR)=171.865 E(VDW )=1129.910 E(ELEC)=-20289.360 | | E(HARM)=0.000 E(CDIH)=11.538 E(NCS )=0.000 E(NOE )=32.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=138.259 E(kin)=31.648 temperature=2.224 | | Etotal =113.834 grad(E)=0.363 E(BOND)=24.987 E(ANGL)=27.959 | | E(DIHE)=4.304 E(IMPR)=6.779 E(VDW )=7.158 E(ELEC)=69.435 | | E(HARM)=0.000 E(CDIH)=1.328 E(NCS )=0.000 E(NOE )=3.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 633728 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13404.853 E(kin)=1781.511 temperature=125.218 | | Etotal =-15186.364 grad(E)=17.892 E(BOND)=971.226 E(ANGL)=634.606 | | E(DIHE)=2273.568 E(IMPR)=161.533 E(VDW )=1312.761 E(ELEC)=-20580.112 | | E(HARM)=0.000 E(CDIH)=9.568 E(NCS )=0.000 E(NOE )=30.485 | | 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)=-13359.270 E(kin)=1789.366 temperature=125.770 | | Etotal =-15148.636 grad(E)=18.157 E(BOND)=977.884 E(ANGL)=650.758 | | E(DIHE)=2279.715 E(IMPR)=168.514 E(VDW )=1204.575 E(ELEC)=-20473.798 | | E(HARM)=0.000 E(CDIH)=10.359 E(NCS )=0.000 E(NOE )=33.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.113 E(kin)=11.233 temperature=0.790 | | Etotal =30.382 grad(E)=0.175 E(BOND)=22.055 E(ANGL)=11.735 | | E(DIHE)=3.161 E(IMPR)=6.630 E(VDW )=65.303 E(ELEC)=89.989 | | E(HARM)=0.000 E(CDIH)=1.385 E(NCS )=0.000 E(NOE )=2.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13256.294 E(kin)=1810.491 temperature=127.255 | | Etotal =-15066.785 grad(E)=18.398 E(BOND)=985.772 E(ANGL)=664.299 | | E(DIHE)=2283.204 E(IMPR)=170.190 E(VDW )=1167.243 E(ELEC)=-20381.579 | | E(HARM)=0.000 E(CDIH)=10.949 E(NCS )=0.000 E(NOE )=33.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.477 E(kin)=31.783 temperature=2.234 | | Etotal =116.791 grad(E)=0.373 E(BOND)=24.852 E(ANGL)=25.359 | | E(DIHE)=5.142 E(IMPR)=6.911 E(VDW )=59.595 E(ELEC)=122.327 | | E(HARM)=0.000 E(CDIH)=1.480 E(NCS )=0.000 E(NOE )=3.184 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 635637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636153 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13382.534 E(kin)=1769.796 temperature=124.394 | | Etotal =-15152.330 grad(E)=18.260 E(BOND)=957.738 E(ANGL)=643.770 | | E(DIHE)=2287.036 E(IMPR)=148.640 E(VDW )=1220.844 E(ELEC)=-20457.925 | | E(HARM)=0.000 E(CDIH)=10.804 E(NCS )=0.000 E(NOE )=36.763 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13386.212 E(kin)=1775.848 temperature=124.820 | | Etotal =-15162.059 grad(E)=18.055 E(BOND)=978.121 E(ANGL)=642.323 | | E(DIHE)=2279.075 E(IMPR)=159.685 E(VDW )=1267.735 E(ELEC)=-20531.650 | | E(HARM)=0.000 E(CDIH)=9.829 E(NCS )=0.000 E(NOE )=32.823 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.971 E(kin)=10.361 temperature=0.728 | | Etotal =10.436 grad(E)=0.152 E(BOND)=18.606 E(ANGL)=10.959 | | E(DIHE)=3.008 E(IMPR)=6.868 E(VDW )=29.230 E(ELEC)=33.916 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=3.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13299.600 E(kin)=1798.943 temperature=126.443 | | Etotal =-15098.543 grad(E)=18.283 E(BOND)=983.222 E(ANGL)=656.974 | | E(DIHE)=2281.828 E(IMPR)=166.688 E(VDW )=1200.740 E(ELEC)=-20431.603 | | E(HARM)=0.000 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=33.033 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=132.252 E(kin)=31.240 temperature=2.196 | | Etotal =105.579 grad(E)=0.356 E(BOND)=23.241 E(ANGL)=24.002 | | E(DIHE)=4.943 E(IMPR)=8.491 E(VDW )=69.976 E(ELEC)=123.952 | | E(HARM)=0.000 E(CDIH)=1.566 E(NCS )=0.000 E(NOE )=3.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 636911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637674 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13371.103 E(kin)=1781.863 temperature=125.243 | | Etotal =-15152.966 grad(E)=18.018 E(BOND)=969.453 E(ANGL)=656.493 | | E(DIHE)=2288.197 E(IMPR)=163.766 E(VDW )=1184.178 E(ELEC)=-20459.351 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=30.148 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13382.462 E(kin)=1777.047 temperature=124.904 | | Etotal =-15159.510 grad(E)=18.011 E(BOND)=970.977 E(ANGL)=646.208 | | E(DIHE)=2287.731 E(IMPR)=161.706 E(VDW )=1193.975 E(ELEC)=-20462.790 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=31.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.188 E(kin)=10.479 temperature=0.737 | | Etotal =12.693 grad(E)=0.155 E(BOND)=19.848 E(ANGL)=12.629 | | E(DIHE)=3.111 E(IMPR)=6.056 E(VDW )=15.737 E(ELEC)=19.414 | | E(HARM)=0.000 E(CDIH)=1.846 E(NCS )=0.000 E(NOE )=2.112 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-13320.316 E(kin)=1793.469 temperature=126.058 | | Etotal =-15113.785 grad(E)=18.215 E(BOND)=980.160 E(ANGL)=654.282 | | E(DIHE)=2283.304 E(IMPR)=165.442 E(VDW )=1199.049 E(ELEC)=-20439.399 | | E(HARM)=0.000 E(CDIH)=10.656 E(NCS )=0.000 E(NOE )=32.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.062 E(kin)=29.143 temperature=2.048 | | Etotal =95.380 grad(E)=0.339 E(BOND)=23.059 E(ANGL)=22.219 | | E(DIHE)=5.223 E(IMPR)=8.240 E(VDW )=61.180 E(ELEC)=108.626 | | E(HARM)=0.000 E(CDIH)=1.646 E(NCS )=0.000 E(NOE )=2.959 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.01532 0.01243 -0.01040 ang. mom. [amu A/ps] : 90495.39098 15549.08552 20081.56047 kin. ener. [Kcal/mol] : 0.14185 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-13711.934 E(kin)=1418.075 temperature=99.673 | | Etotal =-15130.009 grad(E)=18.139 E(BOND)=969.453 E(ANGL)=679.449 | | E(DIHE)=2288.197 E(IMPR)=163.766 E(VDW )=1184.178 E(ELEC)=-20459.351 | | E(HARM)=0.000 E(CDIH)=14.151 E(NCS )=0.000 E(NOE )=30.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 637850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14087.160 E(kin)=1428.563 temperature=100.410 | | Etotal =-15515.723 grad(E)=16.683 E(BOND)=898.762 E(ANGL)=569.874 | | E(DIHE)=2284.517 E(IMPR)=148.376 E(VDW )=1236.113 E(ELEC)=-20698.087 | | E(HARM)=0.000 E(CDIH)=11.739 E(NCS )=0.000 E(NOE )=32.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13946.754 E(kin)=1468.611 temperature=103.225 | | Etotal =-15415.365 grad(E)=16.800 E(BOND)=914.555 E(ANGL)=584.138 | | E(DIHE)=2285.968 E(IMPR)=149.797 E(VDW )=1195.078 E(ELEC)=-20586.930 | | E(HARM)=0.000 E(CDIH)=10.933 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)=119.047 E(kin)=26.989 temperature=1.897 | | Etotal =101.023 grad(E)=0.432 E(BOND)=19.313 E(ANGL)=25.714 | | E(DIHE)=2.952 E(IMPR)=6.852 E(VDW )=19.946 E(ELEC)=75.927 | | E(HARM)=0.000 E(CDIH)=2.004 E(NCS )=0.000 E(NOE )=2.238 | | 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 638071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14177.757 E(kin)=1436.856 temperature=100.993 | | Etotal =-15614.613 grad(E)=16.006 E(BOND)=886.291 E(ANGL)=552.414 | | E(DIHE)=2275.467 E(IMPR)=149.289 E(VDW )=1317.918 E(ELEC)=-20838.978 | | E(HARM)=0.000 E(CDIH)=12.048 E(NCS )=0.000 E(NOE )=30.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14132.135 E(kin)=1433.561 temperature=100.761 | | Etotal =-15565.695 grad(E)=16.296 E(BOND)=899.758 E(ANGL)=564.104 | | E(DIHE)=2283.243 E(IMPR)=147.516 E(VDW )=1296.258 E(ELEC)=-20797.199 | | E(HARM)=0.000 E(CDIH)=9.587 E(NCS )=0.000 E(NOE )=31.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.872 E(kin)=12.561 temperature=0.883 | | Etotal =26.632 grad(E)=0.213 E(BOND)=14.582 E(ANGL)=10.676 | | E(DIHE)=4.282 E(IMPR)=3.412 E(VDW )=20.491 E(ELEC)=43.668 | | E(HARM)=0.000 E(CDIH)=2.213 E(NCS )=0.000 E(NOE )=3.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14039.444 E(kin)=1451.086 temperature=101.993 | | Etotal =-15490.530 grad(E)=16.548 E(BOND)=907.157 E(ANGL)=574.121 | | E(DIHE)=2284.605 E(IMPR)=148.656 E(VDW )=1245.668 E(ELEC)=-20692.064 | | E(HARM)=0.000 E(CDIH)=10.260 E(NCS )=0.000 E(NOE )=31.067 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.250 E(kin)=27.390 temperature=1.925 | | Etotal =105.391 grad(E)=0.424 E(BOND)=18.643 E(ANGL)=22.089 | | E(DIHE)=3.922 E(IMPR)=5.531 E(VDW )=54.482 E(ELEC)=122.021 | | E(HARM)=0.000 E(CDIH)=2.216 E(NCS )=0.000 E(NOE )=2.704 | | 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 638254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638651 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14140.593 E(kin)=1420.974 temperature=99.877 | | Etotal =-15561.567 grad(E)=16.376 E(BOND)=867.077 E(ANGL)=568.786 | | E(DIHE)=2296.723 E(IMPR)=141.547 E(VDW )=1246.670 E(ELEC)=-20723.404 | | E(HARM)=0.000 E(CDIH)=9.636 E(NCS )=0.000 E(NOE )=31.398 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14165.881 E(kin)=1417.964 temperature=99.665 | | Etotal =-15583.845 grad(E)=16.217 E(BOND)=892.878 E(ANGL)=557.801 | | E(DIHE)=2287.177 E(IMPR)=145.328 E(VDW )=1269.283 E(ELEC)=-20779.858 | | E(HARM)=0.000 E(CDIH)=10.114 E(NCS )=0.000 E(NOE )=33.432 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.826 E(kin)=8.534 temperature=0.600 | | Etotal =15.184 grad(E)=0.129 E(BOND)=12.136 E(ANGL)=9.489 | | E(DIHE)=6.425 E(IMPR)=5.145 E(VDW )=32.779 E(ELEC)=45.206 | | E(HARM)=0.000 E(CDIH)=1.257 E(NCS )=0.000 E(NOE )=2.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14081.590 E(kin)=1440.045 temperature=101.217 | | Etotal =-15521.635 grad(E)=16.438 E(BOND)=902.397 E(ANGL)=568.681 | | E(DIHE)=2285.463 E(IMPR)=147.547 E(VDW )=1253.539 E(ELEC)=-20721.329 | | E(HARM)=0.000 E(CDIH)=10.211 E(NCS )=0.000 E(NOE )=31.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.238 E(kin)=27.717 temperature=1.948 | | Etotal =97.040 grad(E)=0.387 E(BOND)=18.058 E(ANGL)=20.359 | | E(DIHE)=5.049 E(IMPR)=5.629 E(VDW )=49.608 E(ELEC)=110.996 | | E(HARM)=0.000 E(CDIH)=1.951 E(NCS )=0.000 E(NOE )=2.963 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 638998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14103.303 E(kin)=1408.262 temperature=98.983 | | Etotal =-15511.565 grad(E)=16.720 E(BOND)=887.125 E(ANGL)=600.276 | | E(DIHE)=2276.386 E(IMPR)=156.572 E(VDW )=1201.936 E(ELEC)=-20676.932 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=32.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14125.072 E(kin)=1418.324 temperature=99.690 | | Etotal =-15543.396 grad(E)=16.317 E(BOND)=893.303 E(ANGL)=568.877 | | E(DIHE)=2287.580 E(IMPR)=149.612 E(VDW )=1232.724 E(ELEC)=-20718.654 | | E(HARM)=0.000 E(CDIH)=9.454 E(NCS )=0.000 E(NOE )=33.708 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.609 E(kin)=8.724 temperature=0.613 | | Etotal =15.045 grad(E)=0.154 E(BOND)=11.838 E(ANGL)=13.804 | | E(DIHE)=6.909 E(IMPR)=4.557 E(VDW )=11.928 E(ELEC)=22.757 | | E(HARM)=0.000 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=2.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14092.461 E(kin)=1434.615 temperature=100.835 | | Etotal =-15527.075 grad(E)=16.408 E(BOND)=900.124 E(ANGL)=568.730 | | E(DIHE)=2285.992 E(IMPR)=148.063 E(VDW )=1248.336 E(ELEC)=-20720.660 | | E(HARM)=0.000 E(CDIH)=10.022 E(NCS )=0.000 E(NOE )=32.318 | | 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 200 steps ----------------------- | E(kin)+E(total)=105.126 E(kin)=26.147 temperature=1.838 | | Etotal =84.900 grad(E)=0.348 E(BOND)=17.179 E(ANGL)=18.934 | | E(DIHE)=5.647 E(IMPR)=5.455 E(VDW )=44.300 E(ELEC)=96.804 | | E(HARM)=0.000 E(CDIH)=1.801 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.00279 -0.01225 -0.00941 ang. mom. [amu A/ps] : -7971.82928 45900.33259 28488.21985 kin. ener. [Kcal/mol] : 0.07021 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-14443.031 E(kin)=1068.534 temperature=75.105 | | Etotal =-15511.565 grad(E)=16.720 E(BOND)=887.125 E(ANGL)=600.276 | | E(DIHE)=2276.386 E(IMPR)=156.572 E(VDW )=1201.936 E(ELEC)=-20676.932 | | E(HARM)=0.000 E(CDIH)=10.868 E(NCS )=0.000 E(NOE )=32.203 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 639467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14863.826 E(kin)=1078.377 temperature=75.796 | | Etotal =-15942.203 grad(E)=14.409 E(BOND)=797.816 E(ANGL)=499.725 | | E(DIHE)=2277.524 E(IMPR)=125.076 E(VDW )=1280.293 E(ELEC)=-20962.149 | | E(HARM)=0.000 E(CDIH)=8.263 E(NCS )=0.000 E(NOE )=31.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14707.178 E(kin)=1118.141 temperature=78.591 | | Etotal =-15825.319 grad(E)=14.788 E(BOND)=828.061 E(ANGL)=506.718 | | E(DIHE)=2277.014 E(IMPR)=138.198 E(VDW )=1212.899 E(ELEC)=-20827.694 | | E(HARM)=0.000 E(CDIH)=8.665 E(NCS )=0.000 E(NOE )=30.820 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=128.553 E(kin)=28.511 temperature=2.004 | | Etotal =107.504 grad(E)=0.545 E(BOND)=16.521 E(ANGL)=26.239 | | E(DIHE)=2.391 E(IMPR)=6.566 E(VDW )=28.632 E(ELEC)=95.632 | | E(HARM)=0.000 E(CDIH)=0.945 E(NCS )=0.000 E(NOE )=3.007 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 639987 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14939.269 E(kin)=1075.577 temperature=75.600 | | Etotal =-16014.846 grad(E)=13.850 E(BOND)=801.618 E(ANGL)=468.610 | | E(DIHE)=2277.007 E(IMPR)=131.050 E(VDW )=1393.584 E(ELEC)=-21125.714 | | E(HARM)=0.000 E(CDIH)=8.026 E(NCS )=0.000 E(NOE )=30.973 | | 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)=-14904.446 E(kin)=1075.853 temperature=75.619 | | Etotal =-15980.299 grad(E)=14.175 E(BOND)=814.316 E(ANGL)=479.808 | | E(DIHE)=2281.619 E(IMPR)=123.888 E(VDW )=1338.161 E(ELEC)=-21058.565 | | E(HARM)=0.000 E(CDIH)=8.541 E(NCS )=0.000 E(NOE )=31.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.935 E(kin)=11.748 temperature=0.826 | | Etotal =24.479 grad(E)=0.297 E(BOND)=14.627 E(ANGL)=11.330 | | E(DIHE)=3.349 E(IMPR)=4.523 E(VDW )=32.001 E(ELEC)=51.759 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=3.240 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14805.812 E(kin)=1096.997 temperature=77.105 | | Etotal =-15902.809 grad(E)=14.481 E(BOND)=821.188 E(ANGL)=493.263 | | E(DIHE)=2279.317 E(IMPR)=131.043 E(VDW )=1275.530 E(ELEC)=-20943.129 | | E(HARM)=0.000 E(CDIH)=8.603 E(NCS )=0.000 E(NOE )=31.377 | | E(COUP)=0.000 E(CARB)=0.000 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)=135.026 E(kin)=30.373 temperature=2.135 | | Etotal =109.922 grad(E)=0.536 E(BOND)=17.050 E(ANGL)=24.278 | | E(DIHE)=3.710 E(IMPR)=9.109 E(VDW )=69.603 E(ELEC)=138.700 | | E(HARM)=0.000 E(CDIH)=1.068 E(NCS )=0.000 E(NOE )=3.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 640199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14945.581 E(kin)=1078.834 temperature=75.828 | | Etotal =-16024.415 grad(E)=13.799 E(BOND)=791.541 E(ANGL)=475.521 | | E(DIHE)=2276.743 E(IMPR)=129.364 E(VDW )=1325.032 E(ELEC)=-21062.927 | | E(HARM)=0.000 E(CDIH)=11.064 E(NCS )=0.000 E(NOE )=29.247 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14944.091 E(kin)=1067.959 temperature=75.064 | | Etotal =-16012.050 grad(E)=14.055 E(BOND)=811.207 E(ANGL)=472.013 | | E(DIHE)=2280.244 E(IMPR)=130.973 E(VDW )=1361.079 E(ELEC)=-21106.107 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=30.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.311 E(kin)=9.699 temperature=0.682 | | Etotal =10.523 grad(E)=0.230 E(BOND)=14.735 E(ANGL)=10.980 | | E(DIHE)=3.007 E(IMPR)=3.642 E(VDW )=18.158 E(ELEC)=20.232 | | E(HARM)=0.000 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=1.277 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14851.905 E(kin)=1087.318 temperature=76.425 | | Etotal =-15939.223 grad(E)=14.339 E(BOND)=817.861 E(ANGL)=486.180 | | E(DIHE)=2279.626 E(IMPR)=131.020 E(VDW )=1304.046 E(ELEC)=-20997.455 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=30.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=128.092 E(kin)=28.875 temperature=2.030 | | Etotal =103.654 grad(E)=0.499 E(BOND)=16.979 E(ANGL)=23.098 | | E(DIHE)=3.519 E(IMPR)=7.729 E(VDW )=70.470 E(ELEC)=137.347 | | E(HARM)=0.000 E(CDIH)=1.182 E(NCS )=0.000 E(NOE )=2.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 641177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641531 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14907.874 E(kin)=1067.370 temperature=75.023 | | Etotal =-15975.244 grad(E)=14.382 E(BOND)=806.617 E(ANGL)=491.640 | | E(DIHE)=2280.213 E(IMPR)=127.747 E(VDW )=1255.976 E(ELEC)=-20979.567 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=32.500 | | 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)=-14924.670 E(kin)=1062.645 temperature=74.691 | | Etotal =-15987.314 grad(E)=14.119 E(BOND)=813.531 E(ANGL)=478.895 | | E(DIHE)=2279.762 E(IMPR)=130.882 E(VDW )=1282.087 E(ELEC)=-21012.177 | | E(HARM)=0.000 E(CDIH)=9.324 E(NCS )=0.000 E(NOE )=30.382 | | 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)=11.427 E(kin)=6.646 temperature=0.467 | | Etotal =11.761 grad(E)=0.125 E(BOND)=14.022 E(ANGL)=11.551 | | E(DIHE)=2.160 E(IMPR)=4.122 E(VDW )=15.339 E(ELEC)=16.726 | | E(HARM)=0.000 E(CDIH)=1.203 E(NCS )=0.000 E(NOE )=2.736 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14870.096 E(kin)=1081.149 temperature=75.991 | | Etotal =-15951.246 grad(E)=14.284 E(BOND)=816.779 E(ANGL)=484.358 | | E(DIHE)=2279.660 E(IMPR)=130.985 E(VDW )=1298.556 E(ELEC)=-21001.136 | | E(HARM)=0.000 E(CDIH)=8.746 E(NCS )=0.000 E(NOE )=30.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.460 E(kin)=27.395 temperature=1.926 | | Etotal =92.338 grad(E)=0.447 E(BOND)=16.398 E(ANGL)=21.058 | | E(DIHE)=3.234 E(IMPR)=7.004 E(VDW )=62.239 E(ELEC)=119.410 | | E(HARM)=0.000 E(CDIH)=1.233 E(NCS )=0.000 E(NOE )=2.767 | | E(COUP)=0.000 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] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : -0.00821 0.00530 0.00145 ang. mom. [amu A/ps] : 11226.96372 49183.23485 -14882.88465 kin. ener. [Kcal/mol] : 0.02781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-15271.648 E(kin)=703.597 temperature=49.454 | | Etotal =-15975.244 grad(E)=14.382 E(BOND)=806.617 E(ANGL)=491.640 | | E(DIHE)=2280.213 E(IMPR)=127.747 E(VDW )=1255.976 E(ELEC)=-20979.567 | | E(HARM)=0.000 E(CDIH)=9.629 E(NCS )=0.000 E(NOE )=32.500 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15650.605 E(kin)=726.651 temperature=51.074 | | Etotal =-16377.255 grad(E)=11.637 E(BOND)=716.340 E(ANGL)=403.983 | | E(DIHE)=2268.237 E(IMPR)=109.381 E(VDW )=1338.012 E(ELEC)=-21251.399 | | E(HARM)=0.000 E(CDIH)=9.885 E(NCS )=0.000 E(NOE )=28.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15510.487 E(kin)=757.582 temperature=53.249 | | Etotal =-16268.069 grad(E)=12.128 E(BOND)=740.488 E(ANGL)=420.729 | | E(DIHE)=2274.699 E(IMPR)=114.993 E(VDW )=1274.462 E(ELEC)=-21131.252 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=28.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=117.086 E(kin)=26.700 temperature=1.877 | | Etotal =98.164 grad(E)=0.580 E(BOND)=16.813 E(ANGL)=21.599 | | E(DIHE)=4.001 E(IMPR)=4.652 E(VDW )=33.228 E(ELEC)=84.861 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=1.375 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 643058 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15699.966 E(kin)=722.277 temperature=50.767 | | Etotal =-16422.243 grad(E)=11.158 E(BOND)=722.306 E(ANGL)=385.929 | | E(DIHE)=2267.937 E(IMPR)=111.186 E(VDW )=1417.708 E(ELEC)=-21363.490 | | E(HARM)=0.000 E(CDIH)=6.078 E(NCS )=0.000 E(NOE )=30.103 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15679.283 E(kin)=716.975 temperature=50.394 | | Etotal =-16396.258 grad(E)=11.505 E(BOND)=727.281 E(ANGL)=398.920 | | E(DIHE)=2269.366 E(IMPR)=111.475 E(VDW )=1378.634 E(ELEC)=-21320.480 | | E(HARM)=0.000 E(CDIH)=8.100 E(NCS )=0.000 E(NOE )=30.447 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.200 E(kin)=12.039 temperature=0.846 | | Etotal =16.466 grad(E)=0.318 E(BOND)=11.069 E(ANGL)=8.597 | | E(DIHE)=2.054 E(IMPR)=2.395 E(VDW )=22.919 E(ELEC)=31.271 | | E(HARM)=0.000 E(CDIH)=1.054 E(NCS )=0.000 E(NOE )=0.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15594.885 E(kin)=737.279 temperature=51.821 | | Etotal =-16332.164 grad(E)=11.816 E(BOND)=733.885 E(ANGL)=409.824 | | E(DIHE)=2272.032 E(IMPR)=113.234 E(VDW )=1326.548 E(ELEC)=-21225.866 | | E(HARM)=0.000 E(CDIH)=8.524 E(NCS )=0.000 E(NOE )=29.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=118.541 E(kin)=29.003 temperature=2.039 | | Etotal =95.193 grad(E)=0.562 E(BOND)=15.691 E(ANGL)=19.726 | | E(DIHE)=4.150 E(IMPR)=4.097 E(VDW )=59.394 E(ELEC)=114.199 | | E(HARM)=0.000 E(CDIH)=1.110 E(NCS )=0.000 E(NOE )=1.328 | | 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 644012 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15700.906 E(kin)=722.898 temperature=50.811 | | Etotal =-16423.804 grad(E)=11.343 E(BOND)=711.706 E(ANGL)=395.667 | | E(DIHE)=2271.664 E(IMPR)=108.339 E(VDW )=1370.874 E(ELEC)=-21319.704 | | E(HARM)=0.000 E(CDIH)=8.059 E(NCS )=0.000 E(NOE )=29.591 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15709.857 E(kin)=711.707 temperature=50.024 | | Etotal =-16421.564 grad(E)=11.385 E(BOND)=723.019 E(ANGL)=395.143 | | E(DIHE)=2273.115 E(IMPR)=109.379 E(VDW )=1386.259 E(ELEC)=-21346.961 | | E(HARM)=0.000 E(CDIH)=8.210 E(NCS )=0.000 E(NOE )=30.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.413 E(kin)=8.841 temperature=0.621 | | Etotal =9.680 grad(E)=0.178 E(BOND)=7.077 E(ANGL)=5.938 | | E(DIHE)=2.720 E(IMPR)=2.959 E(VDW )=10.935 E(ELEC)=15.460 | | E(HARM)=0.000 E(CDIH)=0.890 E(NCS )=0.000 E(NOE )=1.911 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15633.209 E(kin)=728.755 temperature=51.222 | | Etotal =-16361.964 grad(E)=11.673 E(BOND)=730.263 E(ANGL)=404.930 | | E(DIHE)=2272.393 E(IMPR)=111.949 E(VDW )=1346.452 E(ELEC)=-21266.231 | | E(HARM)=0.000 E(CDIH)=8.419 E(NCS )=0.000 E(NOE )=29.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=110.974 E(kin)=27.058 temperature=1.902 | | Etotal =88.592 grad(E)=0.512 E(BOND)=14.390 E(ANGL)=17.863 | | E(DIHE)=3.769 E(IMPR)=4.173 E(VDW )=56.426 E(ELEC)=109.693 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=1.574 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 645185 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15674.710 E(kin)=697.186 temperature=49.003 | | Etotal =-16371.896 grad(E)=11.709 E(BOND)=716.987 E(ANGL)=423.110 | | E(DIHE)=2261.679 E(IMPR)=114.571 E(VDW )=1338.320 E(ELEC)=-21266.572 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=30.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15690.216 E(kin)=707.800 temperature=49.749 | | Etotal =-16398.017 grad(E)=11.459 E(BOND)=722.364 E(ANGL)=400.101 | | E(DIHE)=2267.246 E(IMPR)=111.914 E(VDW )=1355.505 E(ELEC)=-21293.132 | | E(HARM)=0.000 E(CDIH)=8.491 E(NCS )=0.000 E(NOE )=29.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.231 E(kin)=6.655 temperature=0.468 | | Etotal =12.695 grad(E)=0.145 E(BOND)=7.207 E(ANGL)=11.776 | | E(DIHE)=3.707 E(IMPR)=3.518 E(VDW )=9.946 E(ELEC)=14.901 | | E(HARM)=0.000 E(CDIH)=0.996 E(NCS )=0.000 E(NOE )=0.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15647.461 E(kin)=723.516 temperature=50.854 | | Etotal =-16370.977 grad(E)=11.619 E(BOND)=728.288 E(ANGL)=403.723 | | E(DIHE)=2271.106 E(IMPR)=111.940 E(VDW )=1348.715 E(ELEC)=-21272.956 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=29.769 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.357 E(kin)=25.348 temperature=1.782 | | Etotal =78.552 grad(E)=0.459 E(BOND)=13.416 E(ANGL)=16.684 | | E(DIHE)=4.366 E(IMPR)=4.019 E(VDW )=49.275 E(ELEC)=95.998 | | E(HARM)=0.000 E(CDIH)=1.039 E(NCS )=0.000 E(NOE )=1.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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 4773 SELRPN: 849 atoms have been selected out of 4773 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 4773 SELRPN: 849 atoms have been selected out of 4773 SELRPN: 849 atoms have been selected out of 4773 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 SELRPN: 4773 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 SELRPN: 5 atoms have been selected out of 4773 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 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 SELRPN: 7 atoms have been selected out of 4773 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 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 SELRPN: 6 atoms have been selected out of 4773 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 95 atoms have been selected out of 4773 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 SELRPN: 102 atoms have been selected out of 4773 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4773 atoms have been selected out of 4773 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= 14319 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 velocity [A/ps] : 0.00290 0.00105 -0.01341 ang. mom. [amu A/ps] : -27740.78713 37830.43784 -10590.50827 kin. ener. [Kcal/mol] : 0.05400 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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)=-16009.521 E(kin)=362.375 temperature=25.470 | | Etotal =-16371.896 grad(E)=11.709 E(BOND)=716.987 E(ANGL)=423.110 | | E(DIHE)=2261.679 E(IMPR)=114.571 E(VDW )=1338.320 E(ELEC)=-21266.572 | | E(HARM)=0.000 E(CDIH)=9.707 E(NCS )=0.000 E(NOE )=30.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16411.482 E(kin)=374.582 temperature=26.328 | | Etotal =-16786.064 grad(E)=8.113 E(BOND)=631.491 E(ANGL)=321.763 | | E(DIHE)=2266.317 E(IMPR)=94.005 E(VDW )=1382.659 E(ELEC)=-21517.889 | | E(HARM)=0.000 E(CDIH)=7.433 E(NCS )=0.000 E(NOE )=28.157 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16265.426 E(kin)=404.647 temperature=28.442 | | Etotal =-16670.073 grad(E)=8.830 E(BOND)=649.177 E(ANGL)=340.292 | | E(DIHE)=2264.508 E(IMPR)=96.692 E(VDW )=1329.602 E(ELEC)=-21387.383 | | E(HARM)=0.000 E(CDIH)=8.350 E(NCS )=0.000 E(NOE )=28.689 | | 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)=119.590 E(kin)=26.744 temperature=1.880 | | Etotal =97.392 grad(E)=0.747 E(BOND)=14.645 E(ANGL)=21.887 | | E(DIHE)=1.906 E(IMPR)=3.466 E(VDW )=22.459 E(ELEC)=76.123 | | E(HARM)=0.000 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=1.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646150 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16461.084 E(kin)=355.986 temperature=25.021 | | Etotal =-16817.070 grad(E)=7.729 E(BOND)=634.316 E(ANGL)=317.369 | | E(DIHE)=2260.554 E(IMPR)=93.003 E(VDW )=1445.559 E(ELEC)=-21604.616 | | E(HARM)=0.000 E(CDIH)=8.150 E(NCS )=0.000 E(NOE )=28.596 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16442.739 E(kin)=361.127 temperature=25.383 | | Etotal =-16803.867 grad(E)=7.913 E(BOND)=635.243 E(ANGL)=322.044 | | E(DIHE)=2264.963 E(IMPR)=91.472 E(VDW )=1420.857 E(ELEC)=-21575.028 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=28.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.435 E(kin)=7.189 temperature=0.505 | | Etotal =12.271 grad(E)=0.245 E(BOND)=5.821 E(ANGL)=4.895 | | E(DIHE)=2.007 E(IMPR)=1.913 E(VDW )=15.651 E(ELEC)=22.585 | | E(HARM)=0.000 E(CDIH)=0.464 E(NCS )=0.000 E(NOE )=0.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16354.083 E(kin)=382.887 temperature=26.912 | | Etotal =-16736.970 grad(E)=8.371 E(BOND)=642.210 E(ANGL)=331.168 | | E(DIHE)=2264.735 E(IMPR)=94.082 E(VDW )=1375.229 E(ELEC)=-21481.205 | | E(HARM)=0.000 E(CDIH)=8.183 E(NCS )=0.000 E(NOE )=28.627 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=122.834 E(kin)=29.273 temperature=2.058 | | Etotal =96.400 grad(E)=0.721 E(BOND)=13.142 E(ANGL)=18.296 | | E(DIHE)=1.970 E(IMPR)=3.827 E(VDW )=49.564 E(ELEC)=109.339 | | E(HARM)=0.000 E(CDIH)=0.725 E(NCS )=0.000 E(NOE )=1.135 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 646500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16452.751 E(kin)=360.589 temperature=25.345 | | Etotal =-16813.340 grad(E)=7.886 E(BOND)=635.256 E(ANGL)=320.531 | | E(DIHE)=2263.240 E(IMPR)=89.486 E(VDW )=1442.031 E(ELEC)=-21600.289 | | E(HARM)=0.000 E(CDIH)=8.422 E(NCS )=0.000 E(NOE )=27.983 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16458.954 E(kin)=354.882 temperature=24.944 | | Etotal =-16813.836 grad(E)=7.831 E(BOND)=638.715 E(ANGL)=318.033 | | E(DIHE)=2264.563 E(IMPR)=91.117 E(VDW )=1456.796 E(ELEC)=-21619.180 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=28.672 | | 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)=3.146 E(kin)=4.275 temperature=0.300 | | Etotal =5.535 grad(E)=0.141 E(BOND)=4.929 E(ANGL)=4.280 | | E(DIHE)=2.302 E(IMPR)=1.574 E(VDW )=6.455 E(ELEC)=7.676 | | E(HARM)=0.000 E(CDIH)=0.525 E(NCS )=0.000 E(NOE )=0.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16389.040 E(kin)=373.552 temperature=26.256 | | Etotal =-16762.592 grad(E)=8.191 E(BOND)=641.045 E(ANGL)=326.790 | | E(DIHE)=2264.678 E(IMPR)=93.094 E(VDW )=1402.418 E(ELEC)=-21527.197 | | E(HARM)=0.000 E(CDIH)=7.938 E(NCS )=0.000 E(NOE )=28.642 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=111.830 E(kin)=27.416 temperature=1.927 | | Etotal =86.710 grad(E)=0.646 E(BOND)=11.223 E(ANGL)=16.359 | | E(DIHE)=2.088 E(IMPR)=3.542 E(VDW )=55.947 E(ELEC)=110.545 | | E(HARM)=0.000 E(CDIH)=0.750 E(NCS )=0.000 E(NOE )=1.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646612 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16432.892 E(kin)=347.142 temperature=24.400 | | Etotal =-16780.034 grad(E)=8.282 E(BOND)=641.016 E(ANGL)=330.887 | | E(DIHE)=2267.310 E(IMPR)=91.851 E(VDW )=1378.283 E(ELEC)=-21526.816 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=28.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16446.720 E(kin)=353.138 temperature=24.821 | | Etotal =-16799.858 grad(E)=7.892 E(BOND)=635.415 E(ANGL)=322.013 | | E(DIHE)=2265.937 E(IMPR)=91.095 E(VDW )=1397.451 E(ELEC)=-21547.056 | | E(HARM)=0.000 E(CDIH)=7.974 E(NCS )=0.000 E(NOE )=27.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.288 E(kin)=4.126 temperature=0.290 | | Etotal =9.259 grad(E)=0.152 E(BOND)=4.082 E(ANGL)=4.736 | | E(DIHE)=2.984 E(IMPR)=1.969 E(VDW )=22.965 E(ELEC)=29.581 | | E(HARM)=0.000 E(CDIH)=0.571 E(NCS )=0.000 E(NOE )=0.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16403.460 E(kin)=368.449 temperature=25.897 | | Etotal =-16771.909 grad(E)=8.116 E(BOND)=639.638 E(ANGL)=325.595 | | E(DIHE)=2264.993 E(IMPR)=92.594 E(VDW )=1401.176 E(ELEC)=-21532.161 | | E(HARM)=0.000 E(CDIH)=7.947 E(NCS )=0.000 E(NOE )=28.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=100.083 E(kin)=25.419 temperature=1.787 | | Etotal =76.946 grad(E)=0.580 E(BOND)=10.226 E(ANGL)=14.512 | | E(DIHE)=2.407 E(IMPR)=3.336 E(VDW )=49.840 E(ELEC)=97.251 | | E(HARM)=0.000 E(CDIH)=0.710 E(NCS )=0.000 E(NOE )=1.162 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -17.53774 11.03102 -15.80546 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= 14319 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16780.034 grad(E)=8.282 E(BOND)=641.016 E(ANGL)=330.887 | | E(DIHE)=2267.310 E(IMPR)=91.851 E(VDW )=1378.283 E(ELEC)=-21526.816 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=28.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16788.162 grad(E)=7.976 E(BOND)=637.270 E(ANGL)=327.284 | | E(DIHE)=2267.298 E(IMPR)=91.071 E(VDW )=1378.191 E(ELEC)=-21526.677 | | E(HARM)=0.000 E(CDIH)=8.608 E(NCS )=0.000 E(NOE )=28.794 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16847.478 grad(E)=5.485 E(BOND)=608.536 E(ANGL)=301.404 | | E(DIHE)=2267.233 E(IMPR)=86.159 E(VDW )=1377.457 E(ELEC)=-21525.432 | | E(HARM)=0.000 E(CDIH)=8.372 E(NCS )=0.000 E(NOE )=28.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16891.591 grad(E)=4.640 E(BOND)=578.779 E(ANGL)=284.658 | | E(DIHE)=2267.336 E(IMPR)=87.230 E(VDW )=1376.550 E(ELEC)=-21523.108 | | E(HARM)=0.000 E(CDIH)=8.162 E(NCS )=0.000 E(NOE )=28.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16907.473 grad(E)=6.949 E(BOND)=561.010 E(ANGL)=279.990 | | E(DIHE)=2267.137 E(IMPR)=97.305 E(VDW )=1374.711 E(ELEC)=-21524.369 | | E(HARM)=0.000 E(CDIH)=8.061 E(NCS )=0.000 E(NOE )=28.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16914.231 grad(E)=4.185 E(BOND)=565.365 E(ANGL)=281.014 | | E(DIHE)=2267.185 E(IMPR)=84.003 E(VDW )=1375.318 E(ELEC)=-21523.924 | | E(HARM)=0.000 E(CDIH)=8.087 E(NCS )=0.000 E(NOE )=28.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16939.803 grad(E)=2.394 E(BOND)=555.919 E(ANGL)=274.322 | | E(DIHE)=2267.177 E(IMPR)=78.904 E(VDW )=1373.898 E(ELEC)=-21526.633 | | E(HARM)=0.000 E(CDIH)=8.042 E(NCS )=0.000 E(NOE )=28.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16944.341 grad(E)=2.874 E(BOND)=555.168 E(ANGL)=272.246 | | E(DIHE)=2267.214 E(IMPR)=79.740 E(VDW )=1373.111 E(ELEC)=-21528.352 | | E(HARM)=0.000 E(CDIH)=8.053 E(NCS )=0.000 E(NOE )=28.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16951.999 grad(E)=4.026 E(BOND)=554.278 E(ANGL)=269.358 | | E(DIHE)=2267.478 E(IMPR)=81.261 E(VDW )=1371.664 E(ELEC)=-21532.246 | | E(HARM)=0.000 E(CDIH)=7.953 E(NCS )=0.000 E(NOE )=28.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16954.059 grad(E)=2.605 E(BOND)=553.979 E(ANGL)=269.836 | | E(DIHE)=2267.380 E(IMPR)=77.363 E(VDW )=1372.097 E(ELEC)=-21531.017 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=28.324 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16964.113 grad(E)=2.136 E(BOND)=551.992 E(ANGL)=267.353 | | E(DIHE)=2267.318 E(IMPR)=76.139 E(VDW )=1370.815 E(ELEC)=-21533.801 | | E(HARM)=0.000 E(CDIH)=7.937 E(NCS )=0.000 E(NOE )=28.134 | | 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= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16964.839 grad(E)=2.735 E(BOND)=551.928 E(ANGL)=266.855 | | E(DIHE)=2267.308 E(IMPR)=77.451 E(VDW )=1370.394 E(ELEC)=-21534.777 | | E(HARM)=0.000 E(CDIH)=7.932 E(NCS )=0.000 E(NOE )=28.071 | | 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= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16977.761 grad(E)=2.109 E(BOND)=550.851 E(ANGL)=263.767 | | E(DIHE)=2267.047 E(IMPR)=75.106 E(VDW )=1368.369 E(ELEC)=-21538.692 | | E(HARM)=0.000 E(CDIH)=7.991 E(NCS )=0.000 E(NOE )=27.799 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16978.294 grad(E)=2.542 E(BOND)=551.285 E(ANGL)=263.419 | | E(DIHE)=2266.994 E(IMPR)=76.003 E(VDW )=1367.916 E(ELEC)=-21539.660 | | E(HARM)=0.000 E(CDIH)=8.011 E(NCS )=0.000 E(NOE )=27.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-16987.554 grad(E)=2.872 E(BOND)=550.929 E(ANGL)=260.980 | | E(DIHE)=2267.155 E(IMPR)=77.185 E(VDW )=1365.110 E(ELEC)=-21544.449 | | E(HARM)=0.000 E(CDIH)=8.080 E(NCS )=0.000 E(NOE )=27.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16987.953 grad(E)=2.349 E(BOND)=550.595 E(ANGL)=261.126 | | E(DIHE)=2267.120 E(IMPR)=75.739 E(VDW )=1365.549 E(ELEC)=-21543.645 | | E(HARM)=0.000 E(CDIH)=8.062 E(NCS )=0.000 E(NOE )=27.501 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16998.717 grad(E)=1.844 E(BOND)=550.389 E(ANGL)=258.855 | | E(DIHE)=2266.982 E(IMPR)=74.651 E(VDW )=1363.442 E(ELEC)=-21548.294 | | E(HARM)=0.000 E(CDIH)=7.980 E(NCS )=0.000 E(NOE )=27.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0001 ----------------------- | Etotal =-16999.824 grad(E)=2.443 E(BOND)=551.362 E(ANGL)=258.432 | | E(DIHE)=2266.941 E(IMPR)=76.003 E(VDW )=1362.618 E(ELEC)=-21550.324 | | E(HARM)=0.000 E(CDIH)=7.957 E(NCS )=0.000 E(NOE )=27.188 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-17012.434 grad(E)=2.800 E(BOND)=551.670 E(ANGL)=256.458 | | E(DIHE)=2266.816 E(IMPR)=77.449 E(VDW )=1360.001 E(ELEC)=-21559.297 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=26.833 | | 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= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-17012.483 grad(E)=2.982 E(BOND)=551.859 E(ANGL)=256.466 | | E(DIHE)=2266.811 E(IMPR)=77.986 E(VDW )=1359.856 E(ELEC)=-21559.889 | | E(HARM)=0.000 E(CDIH)=7.618 E(NCS )=0.000 E(NOE )=26.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17020.872 grad(E)=3.173 E(BOND)=553.851 E(ANGL)=257.303 | | E(DIHE)=2266.604 E(IMPR)=79.627 E(VDW )=1357.879 E(ELEC)=-21570.027 | | E(HARM)=0.000 E(CDIH)=7.427 E(NCS )=0.000 E(NOE )=26.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17021.951 grad(E)=2.250 E(BOND)=552.762 E(ANGL)=256.697 | | E(DIHE)=2266.644 E(IMPR)=77.123 E(VDW )=1358.283 E(ELEC)=-21567.477 | | E(HARM)=0.000 E(CDIH)=7.469 E(NCS )=0.000 E(NOE )=26.547 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-17029.986 grad(E)=1.478 E(BOND)=551.945 E(ANGL)=256.036 | | E(DIHE)=2266.531 E(IMPR)=75.561 E(VDW )=1357.246 E(ELEC)=-21571.235 | | E(HARM)=0.000 E(CDIH)=7.505 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-17032.531 grad(E)=1.928 E(BOND)=553.007 E(ANGL)=256.180 | | E(DIHE)=2266.444 E(IMPR)=76.337 E(VDW )=1356.447 E(ELEC)=-21574.837 | | E(HARM)=0.000 E(CDIH)=7.579 E(NCS )=0.000 E(NOE )=26.313 | | 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= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17034.545 grad(E)=3.552 E(BOND)=553.498 E(ANGL)=255.294 | | E(DIHE)=2266.476 E(IMPR)=79.214 E(VDW )=1355.223 E(ELEC)=-21578.273 | | E(HARM)=0.000 E(CDIH)=7.808 E(NCS )=0.000 E(NOE )=26.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= -0.0001 ----------------------- | Etotal =-17036.994 grad(E)=1.869 E(BOND)=552.779 E(ANGL)=255.340 | | E(DIHE)=2266.448 E(IMPR)=75.609 E(VDW )=1355.685 E(ELEC)=-21576.815 | | E(HARM)=0.000 E(CDIH)=7.705 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(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 =-17042.501 grad(E)=1.318 E(BOND)=551.900 E(ANGL)=253.830 | | E(DIHE)=2266.486 E(IMPR)=74.417 E(VDW )=1355.218 E(ELEC)=-21578.356 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=26.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-17043.103 grad(E)=1.721 E(BOND)=551.965 E(ANGL)=253.439 | | E(DIHE)=2266.516 E(IMPR)=74.948 E(VDW )=1355.056 E(ELEC)=-21579.058 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=26.216 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17050.322 grad(E)=1.313 E(BOND)=550.599 E(ANGL)=252.163 | | E(DIHE)=2266.561 E(IMPR)=74.175 E(VDW )=1354.898 E(ELEC)=-21582.681 | | E(HARM)=0.000 E(CDIH)=7.755 E(NCS )=0.000 E(NOE )=26.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0002 ----------------------- | Etotal =-17051.636 grad(E)=1.854 E(BOND)=550.674 E(ANGL)=252.076 | | E(DIHE)=2266.634 E(IMPR)=75.123 E(VDW )=1354.936 E(ELEC)=-21585.015 | | E(HARM)=0.000 E(CDIH)=7.729 E(NCS )=0.000 E(NOE )=26.207 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0003 ----------------------- | Etotal =-17055.573 grad(E)=3.035 E(BOND)=551.158 E(ANGL)=252.474 | | E(DIHE)=2266.518 E(IMPR)=78.122 E(VDW )=1355.536 E(ELEC)=-21593.240 | | E(HARM)=0.000 E(CDIH)=7.616 E(NCS )=0.000 E(NOE )=26.244 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17057.183 grad(E)=1.862 E(BOND)=550.342 E(ANGL)=251.980 | | E(DIHE)=2266.542 E(IMPR)=75.201 E(VDW )=1355.241 E(ELEC)=-21590.365 | | E(HARM)=0.000 E(CDIH)=7.649 E(NCS )=0.000 E(NOE )=26.227 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17061.727 grad(E)=1.798 E(BOND)=550.956 E(ANGL)=252.382 | | E(DIHE)=2266.542 E(IMPR)=75.508 E(VDW )=1355.618 E(ELEC)=-21596.600 | | E(HARM)=0.000 E(CDIH)=7.606 E(NCS )=0.000 E(NOE )=26.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17061.881 grad(E)=1.496 E(BOND)=550.637 E(ANGL)=252.216 | | E(DIHE)=2266.536 E(IMPR)=74.975 E(VDW )=1355.539 E(ELEC)=-21595.647 | | E(HARM)=0.000 E(CDIH)=7.609 E(NCS )=0.000 E(NOE )=26.255 | | E(COUP)=0.000 E(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 =-17065.379 grad(E)=1.366 E(BOND)=550.326 E(ANGL)=252.102 | | E(DIHE)=2266.395 E(IMPR)=74.572 E(VDW )=1355.858 E(ELEC)=-21598.474 | | E(HARM)=0.000 E(CDIH)=7.556 E(NCS )=0.000 E(NOE )=26.286 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-17065.465 grad(E)=1.594 E(BOND)=550.378 E(ANGL)=252.153 | | E(DIHE)=2266.372 E(IMPR)=74.856 E(VDW )=1355.928 E(ELEC)=-21598.992 | | E(HARM)=0.000 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=26.292 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17069.197 grad(E)=1.501 E(BOND)=549.878 E(ANGL)=251.755 | | E(DIHE)=2266.085 E(IMPR)=74.728 E(VDW )=1356.597 E(ELEC)=-21602.056 | | E(HARM)=0.000 E(CDIH)=7.476 E(NCS )=0.000 E(NOE )=26.340 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17069.203 grad(E)=1.564 E(BOND)=549.883 E(ANGL)=251.756 | | E(DIHE)=2266.074 E(IMPR)=74.826 E(VDW )=1356.629 E(ELEC)=-21602.188 | | E(HARM)=0.000 E(CDIH)=7.474 E(NCS )=0.000 E(NOE )=26.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17074.159 grad(E)=1.267 E(BOND)=549.586 E(ANGL)=250.752 | | E(DIHE)=2265.759 E(IMPR)=74.572 E(VDW )=1357.734 E(ELEC)=-21606.403 | | E(HARM)=0.000 E(CDIH)=7.447 E(NCS )=0.000 E(NOE )=26.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-17074.973 grad(E)=1.799 E(BOND)=549.988 E(ANGL)=250.551 | | E(DIHE)=2265.586 E(IMPR)=75.478 E(VDW )=1358.483 E(ELEC)=-21608.929 | | E(HARM)=0.000 E(CDIH)=7.441 E(NCS )=0.000 E(NOE )=26.429 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-17077.749 grad(E)=2.482 E(BOND)=551.994 E(ANGL)=250.356 | | E(DIHE)=2265.001 E(IMPR)=78.018 E(VDW )=1360.776 E(ELEC)=-21617.892 | | E(HARM)=0.000 E(CDIH)=7.500 E(NCS )=0.000 E(NOE )=26.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17078.771 grad(E)=1.515 E(BOND)=551.019 E(ANGL)=250.235 | | E(DIHE)=2265.190 E(IMPR)=75.733 E(VDW )=1359.940 E(ELEC)=-21614.838 | | E(HARM)=0.000 E(CDIH)=7.477 E(NCS )=0.000 E(NOE )=26.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-17082.843 grad(E)=1.035 E(BOND)=551.553 E(ANGL)=250.013 | | E(DIHE)=2264.835 E(IMPR)=75.475 E(VDW )=1361.044 E(ELEC)=-21619.735 | | E(HARM)=0.000 E(CDIH)=7.497 E(NCS )=0.000 E(NOE )=26.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0002 ----------------------- | Etotal =-17084.292 grad(E)=1.403 E(BOND)=553.087 E(ANGL)=250.372 | | E(DIHE)=2264.485 E(IMPR)=76.291 E(VDW )=1362.316 E(ELEC)=-21624.854 | | E(HARM)=0.000 E(CDIH)=7.529 E(NCS )=0.000 E(NOE )=26.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0003 ----------------------- | Etotal =-17087.562 grad(E)=2.141 E(BOND)=553.396 E(ANGL)=250.287 | | E(DIHE)=2264.092 E(IMPR)=77.215 E(VDW )=1364.791 E(ELEC)=-21631.171 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=26.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= -0.0001 ----------------------- | Etotal =-17087.909 grad(E)=1.601 E(BOND)=553.087 E(ANGL)=250.174 | | E(DIHE)=2264.178 E(IMPR)=76.293 E(VDW )=1364.175 E(ELEC)=-21629.683 | | E(HARM)=0.000 E(CDIH)=7.415 E(NCS )=0.000 E(NOE )=26.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17091.132 grad(E)=1.514 E(BOND)=552.646 E(ANGL)=249.958 | | E(DIHE)=2263.870 E(IMPR)=76.009 E(VDW )=1366.216 E(ELEC)=-21633.553 | | E(HARM)=0.000 E(CDIH)=7.299 E(NCS )=0.000 E(NOE )=26.425 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-17091.171 grad(E)=1.355 E(BOND)=552.610 E(ANGL)=249.931 | | E(DIHE)=2263.898 E(IMPR)=75.821 E(VDW )=1366.005 E(ELEC)=-21633.173 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=26.427 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17094.177 grad(E)=0.993 E(BOND)=551.962 E(ANGL)=249.837 | | E(DIHE)=2263.558 E(IMPR)=75.137 E(VDW )=1367.469 E(ELEC)=-21635.866 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=26.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17094.441 grad(E)=1.279 E(BOND)=551.916 E(ANGL)=249.926 | | E(DIHE)=2263.429 E(IMPR)=75.416 E(VDW )=1368.075 E(ELEC)=-21636.930 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=26.415 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-17096.784 grad(E)=1.653 E(BOND)=551.932 E(ANGL)=250.639 | | E(DIHE)=2263.164 E(IMPR)=75.296 E(VDW )=1369.938 E(ELEC)=-21641.525 | | E(HARM)=0.000 E(CDIH)=7.383 E(NCS )=0.000 E(NOE )=26.390 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0000 ----------------------- | Etotal =-17096.876 grad(E)=1.368 E(BOND)=551.842 E(ANGL)=250.461 | | E(DIHE)=2263.205 E(IMPR)=75.007 E(VDW )=1369.624 E(ELEC)=-21640.777 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=26.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17099.721 grad(E)=1.040 E(BOND)=552.174 E(ANGL)=250.868 | | E(DIHE)=2263.220 E(IMPR)=74.269 E(VDW )=1371.085 E(ELEC)=-21645.043 | | E(HARM)=0.000 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=26.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17099.803 grad(E)=1.219 E(BOND)=552.349 E(ANGL)=251.024 | | E(DIHE)=2263.227 E(IMPR)=74.409 E(VDW )=1371.394 E(ELEC)=-21645.902 | | E(HARM)=0.000 E(CDIH)=7.348 E(NCS )=0.000 E(NOE )=26.348 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17102.792 grad(E)=1.003 E(BOND)=552.183 E(ANGL)=250.336 | | E(DIHE)=2263.165 E(IMPR)=74.281 E(VDW )=1372.954 E(ELEC)=-21649.181 | | E(HARM)=0.000 E(CDIH)=7.166 E(NCS )=0.000 E(NOE )=26.304 | | 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= 56 ------ stepsize= 0.0001 ----------------------- | Etotal =-17103.051 grad(E)=1.313 E(BOND)=552.360 E(ANGL)=250.223 | | E(DIHE)=2263.146 E(IMPR)=74.700 E(VDW )=1373.596 E(ELEC)=-21650.464 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=26.288 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-17105.115 grad(E)=1.504 E(BOND)=551.977 E(ANGL)=249.487 | | E(DIHE)=2262.877 E(IMPR)=74.926 E(VDW )=1376.068 E(ELEC)=-21653.607 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=26.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= -0.0001 ----------------------- | Etotal =-17105.431 grad(E)=1.045 E(BOND)=551.909 E(ANGL)=249.568 | | E(DIHE)=2262.944 E(IMPR)=74.317 E(VDW )=1375.387 E(ELEC)=-21652.770 | | E(HARM)=0.000 E(CDIH)=6.946 E(NCS )=0.000 E(NOE )=26.270 | | 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= 59 ------ stepsize= 0.0002 ----------------------- | Etotal =-17107.521 grad(E)=0.742 E(BOND)=551.058 E(ANGL)=249.250 | | E(DIHE)=2262.796 E(IMPR)=73.967 E(VDW )=1376.638 E(ELEC)=-21654.473 | | E(HARM)=0.000 E(CDIH)=6.966 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17107.880 grad(E)=1.013 E(BOND)=550.819 E(ANGL)=249.247 | | E(DIHE)=2262.712 E(IMPR)=74.157 E(VDW )=1377.440 E(ELEC)=-21655.528 | | E(HARM)=0.000 E(CDIH)=6.989 E(NCS )=0.000 E(NOE )=26.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0003 ----------------------- | Etotal =-17108.688 grad(E)=1.941 E(BOND)=551.142 E(ANGL)=249.618 | | E(DIHE)=2262.592 E(IMPR)=75.004 E(VDW )=1379.638 E(ELEC)=-21660.061 | | E(HARM)=0.000 E(CDIH)=7.106 E(NCS )=0.000 E(NOE )=26.273 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= -0.0001 ----------------------- | Etotal =-17109.271 grad(E)=1.110 E(BOND)=550.874 E(ANGL)=249.388 | | E(DIHE)=2262.635 E(IMPR)=74.018 E(VDW )=1378.760 E(ELEC)=-21658.281 | | E(HARM)=0.000 E(CDIH)=7.059 E(NCS )=0.000 E(NOE )=26.276 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0002 ----------------------- | Etotal =-17111.082 grad(E)=0.774 E(BOND)=551.416 E(ANGL)=249.467 | | E(DIHE)=2262.614 E(IMPR)=73.683 E(VDW )=1380.139 E(ELEC)=-21661.765 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=26.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0001 ----------------------- | Etotal =-17111.264 grad(E)=1.000 E(BOND)=551.794 E(ANGL)=249.596 | | E(DIHE)=2262.610 E(IMPR)=73.877 E(VDW )=1380.751 E(ELEC)=-21663.270 | | E(HARM)=0.000 E(CDIH)=7.141 E(NCS )=0.000 E(NOE )=26.238 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17113.355 grad(E)=0.842 E(BOND)=552.279 E(ANGL)=249.183 | | E(DIHE)=2262.559 E(IMPR)=73.790 E(VDW )=1382.392 E(ELEC)=-21666.930 | | E(HARM)=0.000 E(CDIH)=7.170 E(NCS )=0.000 E(NOE )=26.203 | | 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= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-17113.557 grad(E)=1.120 E(BOND)=552.651 E(ANGL)=249.117 | | E(DIHE)=2262.547 E(IMPR)=74.120 E(VDW )=1383.106 E(ELEC)=-21668.472 | | E(HARM)=0.000 E(CDIH)=7.184 E(NCS )=0.000 E(NOE )=26.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17114.891 grad(E)=1.591 E(BOND)=552.986 E(ANGL)=248.344 | | E(DIHE)=2262.580 E(IMPR)=74.909 E(VDW )=1385.388 E(ELEC)=-21672.543 | | E(HARM)=0.000 E(CDIH)=7.258 E(NCS )=0.000 E(NOE )=26.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= -0.0001 ----------------------- | Etotal =-17115.174 grad(E)=1.073 E(BOND)=552.779 E(ANGL)=248.493 | | E(DIHE)=2262.567 E(IMPR)=74.211 E(VDW )=1384.700 E(ELEC)=-21671.344 | | E(HARM)=0.000 E(CDIH)=7.235 E(NCS )=0.000 E(NOE )=26.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0002 ----------------------- | Etotal =-17117.062 grad(E)=0.706 E(BOND)=552.744 E(ANGL)=247.641 | | E(DIHE)=2262.649 E(IMPR)=73.885 E(VDW )=1386.217 E(ELEC)=-21673.735 | | E(HARM)=0.000 E(CDIH)=7.313 E(NCS )=0.000 E(NOE )=26.223 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0001 ----------------------- | Etotal =-17117.208 grad(E)=0.880 E(BOND)=552.886 E(ANGL)=247.426 | | E(DIHE)=2262.686 E(IMPR)=74.030 E(VDW )=1386.789 E(ELEC)=-21674.606 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=26.237 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-17119.031 grad(E)=0.749 E(BOND)=553.339 E(ANGL)=247.133 | | E(DIHE)=2262.600 E(IMPR)=73.862 E(VDW )=1388.185 E(ELEC)=-21677.826 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=26.306 | | 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= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-17119.260 grad(E)=1.035 E(BOND)=553.764 E(ANGL)=247.117 | | E(DIHE)=2262.562 E(IMPR)=74.100 E(VDW )=1388.910 E(ELEC)=-21679.442 | | E(HARM)=0.000 E(CDIH)=7.387 E(NCS )=0.000 E(NOE )=26.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-17120.128 grad(E)=1.657 E(BOND)=554.667 E(ANGL)=247.515 | | E(DIHE)=2262.427 E(IMPR)=74.793 E(VDW )=1391.205 E(ELEC)=-21684.584 | | E(HARM)=0.000 E(CDIH)=7.370 E(NCS )=0.000 E(NOE )=26.479 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= -0.0001 ----------------------- | Etotal =-17120.561 grad(E)=0.982 E(BOND)=554.221 E(ANGL)=247.292 | | E(DIHE)=2262.473 E(IMPR)=74.007 E(VDW )=1390.348 E(ELEC)=-21682.704 | | E(HARM)=0.000 E(CDIH)=7.374 E(NCS )=0.000 E(NOE )=26.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-17122.138 grad(E)=0.703 E(BOND)=554.031 E(ANGL)=247.486 | | E(DIHE)=2262.492 E(IMPR)=73.540 E(VDW )=1391.744 E(ELEC)=-21685.295 | | E(HARM)=0.000 E(CDIH)=7.350 E(NCS )=0.000 E(NOE )=26.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17122.346 grad(E)=0.938 E(BOND)=554.099 E(ANGL)=247.688 | | E(DIHE)=2262.507 E(IMPR)=73.609 E(VDW )=1392.487 E(ELEC)=-21686.636 | | E(HARM)=0.000 E(CDIH)=7.341 E(NCS )=0.000 E(NOE )=26.559 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17123.447 grad(E)=1.304 E(BOND)=553.309 E(ANGL)=247.727 | | E(DIHE)=2262.528 E(IMPR)=73.604 E(VDW )=1394.525 E(ELEC)=-21689.152 | | E(HARM)=0.000 E(CDIH)=7.361 E(NCS )=0.000 E(NOE )=26.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= -0.0001 ----------------------- | Etotal =-17123.578 grad(E)=0.955 E(BOND)=553.439 E(ANGL)=247.672 | | E(DIHE)=2262.520 E(IMPR)=73.327 E(VDW )=1394.015 E(ELEC)=-21688.535 | | E(HARM)=0.000 E(CDIH)=7.355 E(NCS )=0.000 E(NOE )=26.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0002 ----------------------- | Etotal =-17125.167 grad(E)=0.672 E(BOND)=552.438 E(ANGL)=247.265 | | E(DIHE)=2262.452 E(IMPR)=73.144 E(VDW )=1395.597 E(ELEC)=-21690.102 | | E(HARM)=0.000 E(CDIH)=7.369 E(NCS )=0.000 E(NOE )=26.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0001 ----------------------- | Etotal =-17125.312 grad(E)=0.860 E(BOND)=552.166 E(ANGL)=247.193 | | E(DIHE)=2262.429 E(IMPR)=73.315 E(VDW )=1396.256 E(ELEC)=-21690.737 | | E(HARM)=0.000 E(CDIH)=7.378 E(NCS )=0.000 E(NOE )=26.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-17126.519 grad(E)=1.057 E(BOND)=551.995 E(ANGL)=247.042 | | E(DIHE)=2262.436 E(IMPR)=73.671 E(VDW )=1398.189 E(ELEC)=-21693.871 | | E(HARM)=0.000 E(CDIH)=7.309 E(NCS )=0.000 E(NOE )=26.710 | | E(COUP)=0.000 E(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 =-17126.546 grad(E)=0.915 E(BOND)=551.982 E(ANGL)=247.038 | | E(DIHE)=2262.435 E(IMPR)=73.510 E(VDW )=1397.938 E(ELEC)=-21693.471 | | E(HARM)=0.000 E(CDIH)=7.317 E(NCS )=0.000 E(NOE )=26.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-17127.821 grad(E)=0.725 E(BOND)=552.483 E(ANGL)=247.108 | | E(DIHE)=2262.480 E(IMPR)=73.444 E(VDW )=1399.721 E(ELEC)=-21697.004 | | E(HARM)=0.000 E(CDIH)=7.222 E(NCS )=0.000 E(NOE )=26.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-17127.822 grad(E)=0.749 E(BOND)=552.510 E(ANGL)=247.117 | | E(DIHE)=2262.482 E(IMPR)=73.465 E(VDW )=1399.784 E(ELEC)=-21697.126 | | E(HARM)=0.000 E(CDIH)=7.219 E(NCS )=0.000 E(NOE )=26.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17128.964 grad(E)=0.594 E(BOND)=552.834 E(ANGL)=246.949 | | E(DIHE)=2262.381 E(IMPR)=73.483 E(VDW )=1401.011 E(ELEC)=-21699.570 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=26.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-17129.104 grad(E)=0.807 E(BOND)=553.105 E(ANGL)=246.933 | | E(DIHE)=2262.334 E(IMPR)=73.720 E(VDW )=1401.628 E(ELEC)=-21700.777 | | E(HARM)=0.000 E(CDIH)=7.204 E(NCS )=0.000 E(NOE )=26.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-17130.038 grad(E)=1.189 E(BOND)=553.511 E(ANGL)=246.418 | | E(DIHE)=2262.150 E(IMPR)=74.065 E(VDW )=1403.493 E(ELEC)=-21703.678 | | E(HARM)=0.000 E(CDIH)=7.253 E(NCS )=0.000 E(NOE )=26.750 | | 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= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-17130.112 grad(E)=0.920 E(BOND)=553.374 E(ANGL)=246.494 | | E(DIHE)=2262.188 E(IMPR)=73.810 E(VDW )=1403.090 E(ELEC)=-21703.060 | | E(HARM)=0.000 E(CDIH)=7.242 E(NCS )=0.000 E(NOE )=26.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-17131.248 grad(E)=0.697 E(BOND)=553.593 E(ANGL)=246.007 | | E(DIHE)=2262.172 E(IMPR)=73.688 E(VDW )=1404.498 E(ELEC)=-21705.197 | | E(HARM)=0.000 E(CDIH)=7.266 E(NCS )=0.000 E(NOE )=26.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-17131.266 grad(E)=0.786 E(BOND)=553.652 E(ANGL)=245.957 | | E(DIHE)=2262.170 E(IMPR)=73.764 E(VDW )=1404.705 E(ELEC)=-21705.506 | | E(HARM)=0.000 E(CDIH)=7.270 E(NCS )=0.000 E(NOE )=26.722 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17132.474 grad(E)=0.570 E(BOND)=553.913 E(ANGL)=245.785 | | E(DIHE)=2262.210 E(IMPR)=73.549 E(VDW )=1405.936 E(ELEC)=-21707.768 | | E(HARM)=0.000 E(CDIH)=7.221 E(NCS )=0.000 E(NOE )=26.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17132.753 grad(E)=0.805 E(BOND)=554.304 E(ANGL)=245.778 | | E(DIHE)=2262.247 E(IMPR)=73.676 E(VDW )=1406.897 E(ELEC)=-21709.492 | | E(HARM)=0.000 E(CDIH)=7.187 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17133.162 grad(E)=1.547 E(BOND)=555.357 E(ANGL)=246.555 | | E(DIHE)=2262.089 E(IMPR)=74.317 E(VDW )=1409.229 E(ELEC)=-21714.368 | | E(HARM)=0.000 E(CDIH)=7.069 E(NCS )=0.000 E(NOE )=26.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= -0.0001 ----------------------- | Etotal =-17133.614 grad(E)=0.832 E(BOND)=554.827 E(ANGL)=246.165 | | E(DIHE)=2262.153 E(IMPR)=73.594 E(VDW )=1408.237 E(ELEC)=-21712.322 | | E(HARM)=0.000 E(CDIH)=7.117 E(NCS )=0.000 E(NOE )=26.614 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17134.740 grad(E)=0.538 E(BOND)=555.255 E(ANGL)=246.630 | | E(DIHE)=2262.097 E(IMPR)=73.217 E(VDW )=1409.555 E(ELEC)=-21715.151 | | E(HARM)=0.000 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=26.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-17134.856 grad(E)=0.681 E(BOND)=555.558 E(ANGL)=246.909 | | E(DIHE)=2262.075 E(IMPR)=73.222 E(VDW )=1410.147 E(ELEC)=-21716.395 | | E(HARM)=0.000 E(CDIH)=7.054 E(NCS )=0.000 E(NOE )=26.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0003 ----------------------- | Etotal =-17135.919 grad(E)=0.638 E(BOND)=555.262 E(ANGL)=246.482 | | E(DIHE)=2262.101 E(IMPR)=73.121 E(VDW )=1411.441 E(ELEC)=-21717.938 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=26.546 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17136.004 grad(E)=0.840 E(BOND)=555.233 E(ANGL)=246.373 | | E(DIHE)=2262.114 E(IMPR)=73.247 E(VDW )=1411.935 E(ELEC)=-21718.514 | | E(HARM)=0.000 E(CDIH)=7.072 E(NCS )=0.000 E(NOE )=26.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17136.950 grad(E)=0.930 E(BOND)=554.609 E(ANGL)=245.819 | | E(DIHE)=2262.103 E(IMPR)=73.254 E(VDW )=1413.662 E(ELEC)=-21719.987 | | E(HARM)=0.000 E(CDIH)=7.082 E(NCS )=0.000 E(NOE )=26.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17136.980 grad(E)=0.782 E(BOND)=554.671 E(ANGL)=245.879 | | E(DIHE)=2262.104 E(IMPR)=73.143 E(VDW )=1413.398 E(ELEC)=-21719.767 | | E(HARM)=0.000 E(CDIH)=7.080 E(NCS )=0.000 E(NOE )=26.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.025 grad(E)=0.677 E(BOND)=554.157 E(ANGL)=245.751 | | E(DIHE)=2262.027 E(IMPR)=73.031 E(VDW )=1414.620 E(ELEC)=-21721.175 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=26.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17138.083 grad(E)=0.847 E(BOND)=554.061 E(ANGL)=245.750 | | E(DIHE)=2262.007 E(IMPR)=73.144 E(VDW )=1414.993 E(ELEC)=-21721.595 | | E(HARM)=0.000 E(CDIH)=7.049 E(NCS )=0.000 E(NOE )=26.508 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-17138.954 grad(E)=0.917 E(BOND)=554.093 E(ANGL)=246.011 | | E(DIHE)=2261.877 E(IMPR)=73.229 E(VDW )=1416.552 E(ELEC)=-21724.262 | | E(HARM)=0.000 E(CDIH)=7.022 E(NCS )=0.000 E(NOE )=26.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17138.995 grad(E)=0.743 E(BOND)=554.051 E(ANGL)=245.940 | | E(DIHE)=2261.898 E(IMPR)=73.091 E(VDW )=1416.278 E(ELEC)=-21723.801 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=26.521 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-17139.909 grad(E)=0.490 E(BOND)=554.268 E(ANGL)=245.886 | | E(DIHE)=2261.832 E(IMPR)=73.043 E(VDW )=1417.229 E(ELEC)=-21725.740 | | E(HARM)=0.000 E(CDIH)=7.030 E(NCS )=0.000 E(NOE )=26.544 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0001 ----------------------- | Etotal =-17140.016 grad(E)=0.627 E(BOND)=554.453 E(ANGL)=245.917 | | E(DIHE)=2261.804 E(IMPR)=73.193 E(VDW )=1417.690 E(ELEC)=-21726.661 | | E(HARM)=0.000 E(CDIH)=7.033 E(NCS )=0.000 E(NOE )=26.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0003 ----------------------- | Etotal =-17140.907 grad(E)=0.595 E(BOND)=554.481 E(ANGL)=245.381 | | E(DIHE)=2261.702 E(IMPR)=73.300 E(VDW )=1418.640 E(ELEC)=-21728.070 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=26.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17140.950 grad(E)=0.736 E(BOND)=554.546 E(ANGL)=245.271 | | E(DIHE)=2261.677 E(IMPR)=73.427 E(VDW )=1418.902 E(ELEC)=-21728.450 | | E(HARM)=0.000 E(CDIH)=7.073 E(NCS )=0.000 E(NOE )=26.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17141.468 grad(E)=1.017 E(BOND)=554.502 E(ANGL)=244.836 | | E(DIHE)=2261.667 E(IMPR)=73.655 E(VDW )=1420.012 E(ELEC)=-21729.911 | | E(HARM)=0.000 E(CDIH)=7.101 E(NCS )=0.000 E(NOE )=26.670 | | 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= 110 ------ stepsize= -0.0001 ----------------------- | Etotal =-17141.596 grad(E)=0.669 E(BOND)=554.472 E(ANGL)=244.940 | | E(DIHE)=2261.669 E(IMPR)=73.379 E(VDW )=1419.666 E(ELEC)=-21729.463 | | E(HARM)=0.000 E(CDIH)=7.091 E(NCS )=0.000 E(NOE )=26.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17142.420 grad(E)=0.470 E(BOND)=554.344 E(ANGL)=244.807 | | E(DIHE)=2261.715 E(IMPR)=73.154 E(VDW )=1420.304 E(ELEC)=-21730.534 | | E(HARM)=0.000 E(CDIH)=7.099 E(NCS )=0.000 E(NOE )=26.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0002 ----------------------- | Etotal =-17142.734 grad(E)=0.660 E(BOND)=554.409 E(ANGL)=244.797 | | E(DIHE)=2261.772 E(IMPR)=73.122 E(VDW )=1421.026 E(ELEC)=-21731.712 | | E(HARM)=0.000 E(CDIH)=7.115 E(NCS )=0.000 E(NOE )=26.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0004 ----------------------- | Etotal =-17143.239 grad(E)=1.300 E(BOND)=555.105 E(ANGL)=245.085 | | E(DIHE)=2261.783 E(IMPR)=73.499 E(VDW )=1422.563 E(ELEC)=-21735.241 | | E(HARM)=0.000 E(CDIH)=7.152 E(NCS )=0.000 E(NOE )=26.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= -0.0001 ----------------------- | Etotal =-17143.447 grad(E)=0.813 E(BOND)=554.796 E(ANGL)=244.944 | | E(DIHE)=2261.778 E(IMPR)=73.100 E(VDW )=1422.018 E(ELEC)=-21734.007 | | E(HARM)=0.000 E(CDIH)=7.137 E(NCS )=0.000 E(NOE )=26.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17144.322 grad(E)=0.527 E(BOND)=555.330 E(ANGL)=245.161 | | E(DIHE)=2261.818 E(IMPR)=72.879 E(VDW )=1423.038 E(ELEC)=-21736.532 | | E(HARM)=0.000 E(CDIH)=7.153 E(NCS )=0.000 E(NOE )=26.830 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-17144.369 grad(E)=0.637 E(BOND)=555.543 E(ANGL)=245.260 | | E(DIHE)=2261.832 E(IMPR)=72.920 E(VDW )=1423.341 E(ELEC)=-21737.268 | | E(HARM)=0.000 E(CDIH)=7.160 E(NCS )=0.000 E(NOE )=26.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0002 ----------------------- | Etotal =-17145.146 grad(E)=0.544 E(BOND)=555.474 E(ANGL)=245.227 | | E(DIHE)=2261.913 E(IMPR)=72.864 E(VDW )=1424.181 E(ELEC)=-21738.800 | | E(HARM)=0.000 E(CDIH)=7.120 E(NCS )=0.000 E(NOE )=26.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17145.271 grad(E)=0.778 E(BOND)=555.515 E(ANGL)=245.257 | | E(DIHE)=2261.963 E(IMPR)=73.019 E(VDW )=1424.685 E(ELEC)=-21739.702 | | E(HARM)=0.000 E(CDIH)=7.098 E(NCS )=0.000 E(NOE )=26.894 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.009 grad(E)=0.754 E(BOND)=555.424 E(ANGL)=245.217 | | E(DIHE)=2261.987 E(IMPR)=73.080 E(VDW )=1426.016 E(ELEC)=-21741.692 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=26.931 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17146.034 grad(E)=0.627 E(BOND)=555.409 E(ANGL)=245.205 | | E(DIHE)=2261.983 E(IMPR)=72.984 E(VDW )=1425.808 E(ELEC)=-21741.387 | | E(HARM)=0.000 E(CDIH)=7.038 E(NCS )=0.000 E(NOE )=26.925 | | 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= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17146.735 grad(E)=0.480 E(BOND)=555.363 E(ANGL)=245.039 | | E(DIHE)=2261.913 E(IMPR)=72.924 E(VDW )=1426.531 E(ELEC)=-21742.452 | | E(HARM)=0.000 E(CDIH)=7.024 E(NCS )=0.000 E(NOE )=26.923 | | 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= 122 ------ stepsize= 0.0001 ----------------------- | Etotal =-17146.885 grad(E)=0.686 E(BOND)=555.431 E(ANGL)=244.973 | | E(DIHE)=2261.865 E(IMPR)=73.065 E(VDW )=1427.060 E(ELEC)=-21743.217 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=26.923 | | 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= 123 ------ stepsize= 0.0003 ----------------------- | Etotal =-17147.554 grad(E)=0.831 E(BOND)=555.771 E(ANGL)=245.128 | | E(DIHE)=2261.737 E(IMPR)=73.103 E(VDW )=1428.275 E(ELEC)=-21745.477 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=26.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-17147.586 grad(E)=0.673 E(BOND)=555.683 E(ANGL)=245.081 | | E(DIHE)=2261.759 E(IMPR)=72.999 E(VDW )=1428.058 E(ELEC)=-21745.079 | | E(HARM)=0.000 E(CDIH)=7.012 E(NCS )=0.000 E(NOE )=26.901 | | 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= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-17148.433 grad(E)=0.510 E(BOND)=555.748 E(ANGL)=245.264 | | E(DIHE)=2261.616 E(IMPR)=72.978 E(VDW )=1429.047 E(ELEC)=-21746.951 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=26.879 | | 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= 126 ------ stepsize= 0.0001 ----------------------- | Etotal =-17148.507 grad(E)=0.656 E(BOND)=555.842 E(ANGL)=245.380 | | E(DIHE)=2261.561 E(IMPR)=73.105 E(VDW )=1429.445 E(ELEC)=-21747.688 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=26.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0003 ----------------------- | Etotal =-17149.212 grad(E)=0.877 E(BOND)=555.545 E(ANGL)=245.302 | | E(DIHE)=2261.508 E(IMPR)=73.309 E(VDW )=1430.841 E(ELEC)=-21749.511 | | E(HARM)=0.000 E(CDIH)=6.931 E(NCS )=0.000 E(NOE )=26.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.241 grad(E)=0.725 E(BOND)=555.565 E(ANGL)=245.295 | | E(DIHE)=2261.516 E(IMPR)=73.185 E(VDW )=1430.608 E(ELEC)=-21749.212 | | E(HARM)=0.000 E(CDIH)=6.938 E(NCS )=0.000 E(NOE )=26.864 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17149.851 grad(E)=0.735 E(BOND)=555.267 E(ANGL)=245.003 | | E(DIHE)=2261.466 E(IMPR)=73.268 E(VDW )=1431.759 E(ELEC)=-21750.414 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=26.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0000 ----------------------- | Etotal =-17149.869 grad(E)=0.620 E(BOND)=555.292 E(ANGL)=245.032 | | E(DIHE)=2261.472 E(IMPR)=73.186 E(VDW )=1431.591 E(ELEC)=-21750.242 | | E(HARM)=0.000 E(CDIH)=6.939 E(NCS )=0.000 E(NOE )=26.862 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-17150.511 grad(E)=0.416 E(BOND)=555.133 E(ANGL)=244.696 | | E(DIHE)=2261.374 E(IMPR)=73.129 E(VDW )=1432.313 E(ELEC)=-21750.989 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=26.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-17150.653 grad(E)=0.552 E(BOND)=555.108 E(ANGL)=244.505 | | E(DIHE)=2261.303 E(IMPR)=73.253 E(VDW )=1432.855 E(ELEC)=-21751.540 | | E(HARM)=0.000 E(CDIH)=7.008 E(NCS )=0.000 E(NOE )=26.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-17151.392 grad(E)=0.560 E(BOND)=555.263 E(ANGL)=244.493 | | E(DIHE)=2261.241 E(IMPR)=73.273 E(VDW )=1433.882 E(ELEC)=-21753.429 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=26.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17151.418 grad(E)=0.673 E(BOND)=555.338 E(ANGL)=244.515 | | E(DIHE)=2261.228 E(IMPR)=73.347 E(VDW )=1434.115 E(ELEC)=-21753.850 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=26.835 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0002 ----------------------- | Etotal =-17151.875 grad(E)=0.895 E(BOND)=555.726 E(ANGL)=244.848 | | E(DIHE)=2261.247 E(IMPR)=73.420 E(VDW )=1435.411 E(ELEC)=-21756.411 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=26.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17151.963 grad(E)=0.609 E(BOND)=555.582 E(ANGL)=244.730 | | E(DIHE)=2261.241 E(IMPR)=73.243 E(VDW )=1435.036 E(ELEC)=-21755.679 | | E(HARM)=0.000 E(CDIH)=7.055 E(NCS )=0.000 E(NOE )=26.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-17152.616 grad(E)=0.432 E(BOND)=555.631 E(ANGL)=244.863 | | E(DIHE)=2261.292 E(IMPR)=73.055 E(VDW )=1435.704 E(ELEC)=-21757.016 | | E(HARM)=0.000 E(CDIH)=7.023 E(NCS )=0.000 E(NOE )=26.833 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-17152.789 grad(E)=0.607 E(BOND)=555.794 E(ANGL)=245.045 | | E(DIHE)=2261.338 E(IMPR)=73.064 E(VDW )=1436.275 E(ELEC)=-21758.140 | | E(HARM)=0.000 E(CDIH)=6.998 E(NCS )=0.000 E(NOE )=26.837 | | 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= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-17153.159 grad(E)=1.043 E(BOND)=555.808 E(ANGL)=244.833 | | E(DIHE)=2261.169 E(IMPR)=73.508 E(VDW )=1437.417 E(ELEC)=-21759.700 | | E(HARM)=0.000 E(CDIH)=6.958 E(NCS )=0.000 E(NOE )=26.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= -0.0001 ----------------------- | Etotal =-17153.315 grad(E)=0.643 E(BOND)=555.757 E(ANGL)=244.877 | | E(DIHE)=2261.227 E(IMPR)=73.152 E(VDW )=1437.010 E(ELEC)=-21759.152 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=26.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-17153.950 grad(E)=0.489 E(BOND)=555.645 E(ANGL)=244.564 | | E(DIHE)=2261.098 E(IMPR)=73.249 E(VDW )=1437.684 E(ELEC)=-21760.003 | | E(HARM)=0.000 E(CDIH)=6.963 E(NCS )=0.000 E(NOE )=26.849 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-17153.979 grad(E)=0.593 E(BOND)=555.649 E(ANGL)=244.505 | | E(DIHE)=2261.066 E(IMPR)=73.349 E(VDW )=1437.862 E(ELEC)=-21760.222 | | E(HARM)=0.000 E(CDIH)=6.962 E(NCS )=0.000 E(NOE )=26.851 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17154.525 grad(E)=0.633 E(BOND)=555.669 E(ANGL)=244.503 | | E(DIHE)=2261.036 E(IMPR)=73.510 E(VDW )=1438.608 E(ELEC)=-21761.669 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=26.857 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17154.526 grad(E)=0.614 E(BOND)=555.665 E(ANGL)=244.501 | | E(DIHE)=2261.037 E(IMPR)=73.494 E(VDW )=1438.585 E(ELEC)=-21761.625 | | E(HARM)=0.000 E(CDIH)=6.961 E(NCS )=0.000 E(NOE )=26.857 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647231 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.114 grad(E)=0.487 E(BOND)=555.846 E(ANGL)=244.802 | | E(DIHE)=2261.003 E(IMPR)=73.556 E(VDW )=1439.325 E(ELEC)=-21763.469 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=26.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-17155.117 grad(E)=0.524 E(BOND)=555.871 E(ANGL)=244.833 | | E(DIHE)=2261.000 E(IMPR)=73.586 E(VDW )=1439.386 E(ELEC)=-21763.619 | | E(HARM)=0.000 E(CDIH)=6.964 E(NCS )=0.000 E(NOE )=26.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-17155.705 grad(E)=0.399 E(BOND)=555.928 E(ANGL)=245.021 | | E(DIHE)=2261.002 E(IMPR)=73.507 E(VDW )=1439.869 E(ELEC)=-21764.865 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=26.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-17155.797 grad(E)=0.551 E(BOND)=556.037 E(ANGL)=245.175 | | E(DIHE)=2261.007 E(IMPR)=73.576 E(VDW )=1440.155 E(ELEC)=-21765.585 | | E(HARM)=0.000 E(CDIH)=6.984 E(NCS )=0.000 E(NOE )=26.854 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0003 ----------------------- | Etotal =-17156.263 grad(E)=0.879 E(BOND)=555.610 E(ANGL)=244.922 | | E(DIHE)=2260.934 E(IMPR)=73.835 E(VDW )=1440.912 E(ELEC)=-21766.303 | | E(HARM)=0.000 E(CDIH)=6.988 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= -0.0001 ----------------------- | Etotal =-17156.314 grad(E)=0.656 E(BOND)=555.680 E(ANGL)=244.962 | | E(DIHE)=2260.951 E(IMPR)=73.668 E(VDW )=1440.728 E(ELEC)=-21766.133 | | E(HARM)=0.000 E(CDIH)=6.986 E(NCS )=0.000 E(NOE )=26.843 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-17156.878 grad(E)=0.466 E(BOND)=555.089 E(ANGL)=244.713 | | E(DIHE)=2260.896 E(IMPR)=73.606 E(VDW )=1441.250 E(ELEC)=-21766.236 | | E(HARM)=0.000 E(CDIH)=6.978 E(NCS )=0.000 E(NOE )=26.827 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17156.883 grad(E)=0.507 E(BOND)=555.043 E(ANGL)=244.696 | | E(DIHE)=2260.891 E(IMPR)=73.630 E(VDW )=1441.302 E(ELEC)=-21766.246 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=26.825 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.347 grad(E)=0.428 E(BOND)=554.691 E(ANGL)=244.766 | | E(DIHE)=2260.932 E(IMPR)=73.505 E(VDW )=1441.594 E(ELEC)=-21766.611 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=26.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0001 ----------------------- | Etotal =-17157.420 grad(E)=0.607 E(BOND)=554.539 E(ANGL)=244.840 | | E(DIHE)=2260.957 E(IMPR)=73.535 E(VDW )=1441.767 E(ELEC)=-21766.820 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=26.793 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-17157.847 grad(E)=0.618 E(BOND)=554.672 E(ANGL)=245.169 | | E(DIHE)=2261.049 E(IMPR)=73.495 E(VDW )=1442.253 E(ELEC)=-21768.240 | | E(HARM)=0.000 E(CDIH)=6.999 E(NCS )=0.000 E(NOE )=26.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-17157.865 grad(E)=0.501 E(BOND)=554.631 E(ANGL)=245.101 | | E(DIHE)=2261.033 E(IMPR)=73.443 E(VDW )=1442.169 E(ELEC)=-21768.000 | | E(HARM)=0.000 E(CDIH)=6.993 E(NCS )=0.000 E(NOE )=26.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.317 grad(E)=0.358 E(BOND)=554.947 E(ANGL)=245.151 | | E(DIHE)=2261.062 E(IMPR)=73.437 E(VDW )=1442.473 E(ELEC)=-21769.163 | | E(HARM)=0.000 E(CDIH)=7.026 E(NCS )=0.000 E(NOE )=26.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0002 ----------------------- | Etotal =-17158.490 grad(E)=0.503 E(BOND)=555.417 E(ANGL)=245.276 | | E(DIHE)=2261.096 E(IMPR)=73.555 E(VDW )=1442.818 E(ELEC)=-21770.451 | | E(HARM)=0.000 E(CDIH)=7.064 E(NCS )=0.000 E(NOE )=26.735 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0003 ----------------------- | Etotal =-17158.776 grad(E)=0.878 E(BOND)=555.587 E(ANGL)=245.345 | | E(DIHE)=2261.002 E(IMPR)=73.646 E(VDW )=1443.594 E(ELEC)=-21771.779 | | E(HARM)=0.000 E(CDIH)=7.067 E(NCS )=0.000 E(NOE )=26.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= -0.0001 ----------------------- | Etotal =-17158.895 grad(E)=0.542 E(BOND)=555.489 E(ANGL)=245.297 | | E(DIHE)=2261.034 E(IMPR)=73.462 E(VDW )=1443.319 E(ELEC)=-21771.314 | | E(HARM)=0.000 E(CDIH)=7.066 E(NCS )=0.000 E(NOE )=26.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0002 ----------------------- | Etotal =-17159.407 grad(E)=0.399 E(BOND)=555.269 E(ANGL)=245.288 | | E(DIHE)=2260.991 E(IMPR)=73.242 E(VDW )=1443.791 E(ELEC)=-21771.810 | | E(HARM)=0.000 E(CDIH)=7.027 E(NCS )=0.000 E(NOE )=26.795 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17159.445 grad(E)=0.505 E(BOND)=555.232 E(ANGL)=245.312 | | E(DIHE)=2260.977 E(IMPR)=73.230 E(VDW )=1443.963 E(ELEC)=-21771.986 | | E(HARM)=0.000 E(CDIH)=7.015 E(NCS )=0.000 E(NOE )=26.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0003 ----------------------- | Etotal =-17159.826 grad(E)=0.713 E(BOND)=555.442 E(ANGL)=245.146 | | E(DIHE)=2260.977 E(IMPR)=73.403 E(VDW )=1444.430 E(ELEC)=-21773.064 | | E(HARM)=0.000 E(CDIH)=6.979 E(NCS )=0.000 E(NOE )=26.861 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0000 ----------------------- | Etotal =-17159.843 grad(E)=0.586 E(BOND)=555.392 E(ANGL)=245.166 | | E(DIHE)=2260.976 E(IMPR)=73.317 E(VDW )=1444.350 E(ELEC)=-21772.881 | | E(HARM)=0.000 E(CDIH)=6.985 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17160.312 grad(E)=0.397 E(BOND)=555.851 E(ANGL)=245.043 | | E(DIHE)=2260.993 E(IMPR)=73.254 E(VDW )=1444.730 E(ELEC)=-21774.039 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=26.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0000 ----------------------- | Etotal =-17160.328 grad(E)=0.466 E(BOND)=555.974 E(ANGL)=245.030 | | E(DIHE)=2260.998 E(IMPR)=73.286 E(VDW )=1444.814 E(ELEC)=-21774.291 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=26.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-17160.753 grad(E)=0.374 E(BOND)=556.188 E(ANGL)=245.064 | | E(DIHE)=2261.007 E(IMPR)=73.133 E(VDW )=1445.102 E(ELEC)=-21775.121 | | E(HARM)=0.000 E(CDIH)=6.971 E(NCS )=0.000 E(NOE )=26.902 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= 0.0001 ----------------------- | Etotal =-17160.828 grad(E)=0.533 E(BOND)=556.372 E(ANGL)=245.118 | | E(DIHE)=2261.016 E(IMPR)=73.139 E(VDW )=1445.287 E(ELEC)=-21775.643 | | E(HARM)=0.000 E(CDIH)=6.973 E(NCS )=0.000 E(NOE )=26.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.165 grad(E)=0.706 E(BOND)=556.294 E(ANGL)=245.182 | | E(DIHE)=2260.968 E(IMPR)=73.225 E(VDW )=1445.761 E(ELEC)=-21776.488 | | E(HARM)=0.000 E(CDIH)=6.977 E(NCS )=0.000 E(NOE )=26.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= -0.0001 ----------------------- | Etotal =-17161.205 grad(E)=0.516 E(BOND)=556.290 E(ANGL)=245.151 | | E(DIHE)=2260.979 E(IMPR)=73.122 E(VDW )=1445.643 E(ELEC)=-21776.281 | | E(HARM)=0.000 E(CDIH)=6.976 E(NCS )=0.000 E(NOE )=26.915 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17161.635 grad(E)=0.367 E(BOND)=555.933 E(ANGL)=245.161 | | E(DIHE)=2260.965 E(IMPR)=73.030 E(VDW )=1445.887 E(ELEC)=-21776.497 | | E(HARM)=0.000 E(CDIH)=6.970 E(NCS )=0.000 E(NOE )=26.916 | | 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= 172 ------ stepsize= 0.0001 ----------------------- | Etotal =-17161.656 grad(E)=0.445 E(BOND)=555.860 E(ANGL)=245.179 | | E(DIHE)=2260.963 E(IMPR)=73.058 E(VDW )=1445.955 E(ELEC)=-21776.556 | | E(HARM)=0.000 E(CDIH)=6.968 E(NCS )=0.000 E(NOE )=26.916 | | 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= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.097 grad(E)=0.378 E(BOND)=555.667 E(ANGL)=245.074 | | E(DIHE)=2260.971 E(IMPR)=72.967 E(VDW )=1446.174 E(ELEC)=-21776.809 | | E(HARM)=0.000 E(CDIH)=6.952 E(NCS )=0.000 E(NOE )=26.907 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0001 ----------------------- | Etotal =-17162.147 grad(E)=0.513 E(BOND)=555.623 E(ANGL)=245.054 | | E(DIHE)=2260.977 E(IMPR)=72.999 E(VDW )=1446.278 E(ELEC)=-21776.925 | | E(HARM)=0.000 E(CDIH)=6.945 E(NCS )=0.000 E(NOE )=26.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0003 ----------------------- | Etotal =-17162.418 grad(E)=0.735 E(BOND)=555.731 E(ANGL)=245.119 | | E(DIHE)=2260.989 E(IMPR)=73.198 E(VDW )=1446.705 E(ELEC)=-21777.957 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=26.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= -0.0001 ----------------------- | Etotal =-17162.486 grad(E)=0.484 E(BOND)=555.673 E(ANGL)=245.083 | | E(DIHE)=2260.984 E(IMPR)=73.030 E(VDW )=1446.572 E(ELEC)=-21777.640 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=26.888 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-17162.885 grad(E)=0.393 E(BOND)=555.740 E(ANGL)=245.248 | | E(DIHE)=2260.966 E(IMPR)=73.003 E(VDW )=1446.922 E(ELEC)=-21778.538 | | E(HARM)=0.000 E(CDIH)=6.903 E(NCS )=0.000 E(NOE )=26.872 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= 0.0001 ----------------------- | Etotal =-17162.929 grad(E)=0.529 E(BOND)=555.808 E(ANGL)=245.348 | | E(DIHE)=2260.958 E(IMPR)=73.064 E(VDW )=1447.087 E(ELEC)=-21778.953 | | E(HARM)=0.000 E(CDIH)=6.894 E(NCS )=0.000 E(NOE )=26.865 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.247 grad(E)=0.604 E(BOND)=555.835 E(ANGL)=245.519 | | E(DIHE)=2260.913 E(IMPR)=73.002 E(VDW )=1447.691 E(ELEC)=-21779.926 | | E(HARM)=0.000 E(CDIH)=6.875 E(NCS )=0.000 E(NOE )=26.844 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-17163.275 grad(E)=0.457 E(BOND)=555.812 E(ANGL)=245.471 | | E(DIHE)=2260.922 E(IMPR)=72.948 E(VDW )=1447.556 E(ELEC)=-21779.712 | | E(HARM)=0.000 E(CDIH)=6.879 E(NCS )=0.000 E(NOE )=26.848 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.654 grad(E)=0.309 E(BOND)=555.634 E(ANGL)=245.325 | | E(DIHE)=2260.893 E(IMPR)=72.862 E(VDW )=1447.900 E(ELEC)=-21779.987 | | E(HARM)=0.000 E(CDIH)=6.884 E(NCS )=0.000 E(NOE )=26.836 | | 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= 182 ------ stepsize= 0.0002 ----------------------- | Etotal =-17163.759 grad(E)=0.419 E(BOND)=555.554 E(ANGL)=245.241 | | E(DIHE)=2260.870 E(IMPR)=72.881 E(VDW )=1448.204 E(ELEC)=-21780.225 | | E(HARM)=0.000 E(CDIH)=6.890 E(NCS )=0.000 E(NOE )=26.826 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0003 ----------------------- | Etotal =-17164.078 grad(E)=0.602 E(BOND)=555.530 E(ANGL)=244.964 | | E(DIHE)=2260.865 E(IMPR)=72.895 E(VDW )=1448.805 E(ELEC)=-21780.865 | | E(HARM)=0.000 E(CDIH)=6.920 E(NCS )=0.000 E(NOE )=26.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-17164.092 grad(E)=0.494 E(BOND)=555.520 E(ANGL)=245.003 | | E(DIHE)=2260.865 E(IMPR)=72.849 E(VDW )=1448.701 E(ELEC)=-21780.756 | | E(HARM)=0.000 E(CDIH)=6.915 E(NCS )=0.000 E(NOE )=26.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.437 grad(E)=0.429 E(BOND)=555.740 E(ANGL)=244.910 | | E(DIHE)=2260.900 E(IMPR)=72.774 E(VDW )=1449.193 E(ELEC)=-21781.696 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=26.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17164.438 grad(E)=0.444 E(BOND)=555.751 E(ANGL)=244.908 | | E(DIHE)=2260.902 E(IMPR)=72.779 E(VDW )=1449.212 E(ELEC)=-21781.731 | | E(HARM)=0.000 E(CDIH)=6.942 E(NCS )=0.000 E(NOE )=26.800 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-17164.796 grad(E)=0.337 E(BOND)=556.058 E(ANGL)=244.987 | | E(DIHE)=2260.924 E(IMPR)=72.690 E(VDW )=1449.611 E(ELEC)=-21782.801 | | E(HARM)=0.000 E(CDIH)=6.936 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-17164.835 grad(E)=0.444 E(BOND)=556.228 E(ANGL)=245.045 | | E(DIHE)=2260.935 E(IMPR)=72.717 E(VDW )=1449.795 E(ELEC)=-21783.288 | | E(HARM)=0.000 E(CDIH)=6.934 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-17165.113 grad(E)=0.644 E(BOND)=556.561 E(ANGL)=245.026 | | E(DIHE)=2260.956 E(IMPR)=72.762 E(VDW )=1450.232 E(ELEC)=-21784.356 | | E(HARM)=0.000 E(CDIH)=6.908 E(NCS )=0.000 E(NOE )=26.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-17165.141 grad(E)=0.484 E(BOND)=556.467 E(ANGL)=245.019 | | E(DIHE)=2260.950 E(IMPR)=72.691 E(VDW )=1450.129 E(ELEC)=-21784.108 | | E(HARM)=0.000 E(CDIH)=6.914 E(NCS )=0.000 E(NOE )=26.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.461 grad(E)=0.400 E(BOND)=556.524 E(ANGL)=244.807 | | E(DIHE)=2260.976 E(IMPR)=72.589 E(VDW )=1450.399 E(ELEC)=-21784.454 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=26.792 | | 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= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-17165.462 grad(E)=0.420 E(BOND)=556.531 E(ANGL)=244.798 | | E(DIHE)=2260.978 E(IMPR)=72.594 E(VDW )=1450.413 E(ELEC)=-21784.473 | | E(HARM)=0.000 E(CDIH)=6.905 E(NCS )=0.000 E(NOE )=26.792 | | 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= 193 ------ stepsize= 0.0002 ----------------------- | Etotal =-17165.777 grad(E)=0.332 E(BOND)=556.375 E(ANGL)=244.504 | | E(DIHE)=2261.030 E(IMPR)=72.509 E(VDW )=1450.543 E(ELEC)=-21784.440 | | E(HARM)=0.000 E(CDIH)=6.917 E(NCS )=0.000 E(NOE )=26.786 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0001 ----------------------- | Etotal =-17165.812 grad(E)=0.442 E(BOND)=556.330 E(ANGL)=244.387 | | E(DIHE)=2261.055 E(IMPR)=72.530 E(VDW )=1450.604 E(ELEC)=-21784.424 | | E(HARM)=0.000 E(CDIH)=6.924 E(NCS )=0.000 E(NOE )=26.783 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0003 ----------------------- | Etotal =-17166.064 grad(E)=0.545 E(BOND)=556.202 E(ANGL)=244.149 | | E(DIHE)=2261.102 E(IMPR)=72.597 E(VDW )=1450.722 E(ELEC)=-21784.574 | | E(HARM)=0.000 E(CDIH)=6.950 E(NCS )=0.000 E(NOE )=26.788 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-17166.085 grad(E)=0.418 E(BOND)=556.216 E(ANGL)=244.191 | | E(DIHE)=2261.091 E(IMPR)=72.532 E(VDW )=1450.696 E(ELEC)=-21784.542 | | E(HARM)=0.000 E(CDIH)=6.944 E(NCS )=0.000 E(NOE )=26.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-17166.417 grad(E)=0.305 E(BOND)=556.262 E(ANGL)=244.256 | | E(DIHE)=2261.038 E(IMPR)=72.504 E(VDW )=1450.749 E(ELEC)=-21784.980 | | E(HARM)=0.000 E(CDIH)=6.953 E(NCS )=0.000 E(NOE )=26.802 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17166.459 grad(E)=0.409 E(BOND)=556.324 E(ANGL)=244.312 | | E(DIHE)=2261.011 E(IMPR)=72.549 E(VDW )=1450.777 E(ELEC)=-21785.200 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=26.810 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0003 ----------------------- | Etotal =-17166.661 grad(E)=0.655 E(BOND)=556.355 E(ANGL)=244.435 | | E(DIHE)=2260.908 E(IMPR)=72.773 E(VDW )=1450.745 E(ELEC)=-21785.674 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=26.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= -0.0001 ----------------------- | Etotal =-17166.706 grad(E)=0.443 E(BOND)=556.328 E(ANGL)=244.387 | | E(DIHE)=2260.939 E(IMPR)=72.631 E(VDW )=1450.754 E(ELEC)=-21785.533 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=26.830 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.5)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.5)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.4)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.4)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.020, #(violat.> 0.3)= 0 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.3)= 0 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.212 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.222 E(NOE)= 2.470 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.053 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.223 E(NOE)= 2.494 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.464 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.254 E(NOE)= 3.223 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.968 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.218 E(NOE)= 2.368 NOEPRI: RMS diff. = 0.020, #(violat.> 0.2)= 4 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.2)= 4 of 1324 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (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 8 ========== set-i-atoms 5 GLY HA2 set-j-atoms 6 GLU HN R= 3.212 NOE= 0.00 (- 0.00/+ 2.99) Delta= -0.222 E(NOE)= 2.470 ========== spectrum 1 restraint 11 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB2 R= 3.611 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.161 E(NOE)= 1.299 ========== spectrum 1 restraint 77 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 3.952 NOE= 0.00 (- 0.00/+ 3.79) Delta= -0.162 E(NOE)= 1.308 ========== spectrum 1 restraint 83 ========== set-i-atoms 60 LYS HN set-j-atoms 60 LYS HB2 R= 3.748 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.138 E(NOE)= 0.947 ========== spectrum 1 restraint 87 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.053 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.223 E(NOE)= 2.494 ========== spectrum 1 restraint 94 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.553 NOE= 0.00 (- 0.00/+ 3.42) Delta= -0.133 E(NOE)= 0.885 ========== spectrum 1 restraint 129 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB2 R= 3.464 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.254 E(NOE)= 3.223 ========== spectrum 1 restraint 278 ========== set-i-atoms 83 GLN HB1 set-j-atoms 95 ILE HB R= 5.134 NOE= 0.00 (- 0.00/+ 5.00) Delta= -0.134 E(NOE)= 0.892 ========== spectrum 1 restraint 291 ========== set-i-atoms 13 PHE HE1 13 PHE HE2 set-j-atoms 15 SER HA R= 6.784 NOE= 0.00 (- 0.00/+ 6.66) Delta= -0.124 E(NOE)= 0.774 ========== spectrum 1 restraint 534 ========== set-i-atoms 8 GLN HN set-j-atoms 86 TYR HN R= 4.890 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.100 E(NOE)= 0.505 ========== spectrum 1 restraint 579 ========== set-i-atoms 20 LYS HB1 set-j-atoms 21 SER HN R= 4.181 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.141 E(NOE)= 0.994 ========== spectrum 1 restraint 664 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.393 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.163 E(NOE)= 1.325 ========== spectrum 1 restraint 696 ========== set-i-atoms 89 ASP HN set-j-atoms 90 ARG HN R= 4.054 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.104 E(NOE)= 0.537 ========== spectrum 1 restraint 1199 ========== set-i-atoms 55 LYS HA set-j-atoms 55 LYS HD1 55 LYS HD2 R= 3.968 NOE= 0.00 (- 0.00/+ 3.75) Delta= -0.218 E(NOE)= 2.368 NOEPRI: RMS diff. = 0.020, #(violat.> 0.1)= 14 of 1324 NOEs NOEPRI: RMS diff. class NIL = 0.020, #(viol.> 0.1)= 14 of 1324 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 $RMS_NOE set to 0.201319E-01 (real) X-PLOR> X-PLOR> print threshold=$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= 0.891 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.890515 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 C | 6 N ) 1.265 1.329 -0.064 1.035 250.000 ( 8 N | 8 CA ) 1.397 1.458 -0.061 0.928 250.000 ( 7 C | 8 N ) 1.276 1.329 -0.053 0.715 250.000 ( 33 C | 34 N ) 1.275 1.329 -0.054 0.738 250.000 ( 36 N | 36 CA ) 1.399 1.458 -0.059 0.872 250.000 ( 55 N | 55 CA ) 1.407 1.458 -0.051 0.658 250.000 ( 56 C | 57 N ) 1.278 1.329 -0.051 0.660 250.000 ( 63 N | 63 CA ) 1.407 1.458 -0.051 0.644 250.000 ( 96 CA | 96 CB ) 1.594 1.540 0.054 0.738 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 9 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187600E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 9.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 6 HN | 6 N | 6 CA ) 124.293 119.237 5.056 0.389 50.000 ( 5 C | 6 N | 6 HN ) 111.559 119.249 -7.690 0.901 50.000 ( 13 N | 13 CA | 13 C ) 116.349 111.140 5.209 2.066 250.000 ( 22 N | 22 CA | 22 C ) 105.201 111.140 -5.939 2.686 250.000 ( 36 CA | 36 CB | 36 HB2 ) 104.092 109.283 -5.191 0.410 50.000 ( 40 N | 40 CA | 40 C ) 106.036 111.140 -5.104 1.984 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.321 120.002 -5.680 0.491 50.000 ( 49 CB | 49 OG | 49 HG ) 103.365 109.497 -6.132 0.573 50.000 ( 55 CG | 55 CD | 55 HD2 ) 103.599 108.724 -5.125 0.400 50.000 ( 56 N | 56 CA | 56 C ) 102.656 111.140 -8.483 5.481 250.000 ( 60 CA | 60 CB | 60 HB2 ) 103.408 109.283 -5.875 0.526 50.000 ( 63 N | 63 CA | 63 C ) 103.579 111.140 -7.561 4.354 250.000 ( 71 HB | 71 CB | 71 CG1 ) 102.720 108.128 -5.408 0.445 50.000 ( 83 CA | 83 CB | 83 HB2 ) 102.667 109.283 -6.616 0.667 50.000 ( 90 CZ | 90 NH2 | 90 HH22) 125.415 119.999 5.416 0.447 50.000 ( 90 HH21| 90 NH2 | 90 HH22) 114.681 120.002 -5.321 0.431 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.149 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.14876 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 6 CA | 6 C | 7 N | 7 CA ) 167.918 180.000 12.082 4.446 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 172.584 180.000 7.416 1.675 100.000 0 ( 12 CA | 12 C | 13 N | 13 CA ) -173.192 180.000 -6.808 1.412 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -173.549 180.000 -6.451 1.268 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 174.596 180.000 5.404 0.890 100.000 0 ( 32 CA | 32 C | 33 N | 33 CA ) 173.382 180.000 6.618 1.334 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 170.936 180.000 9.064 2.503 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -172.365 180.000 -7.635 1.776 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -173.574 180.000 -6.426 1.258 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -174.798 180.000 -5.202 0.824 100.000 0 ( 56 CA | 56 C | 57 N | 57 CA ) -171.111 180.000 -8.889 2.407 100.000 0 ( 62 CA | 62 C | 63 N | 63 CA ) 171.530 180.000 8.470 2.186 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -170.110 180.000 -9.890 2.979 100.000 0 ( 64 CA | 64 C | 65 N | 65 CA ) -172.341 180.000 -7.659 1.787 100.000 0 ( 65 CA | 65 C | 66 N | 66 CA ) -174.002 180.000 -5.998 1.096 100.000 0 ( 66 CA | 66 C | 67 N | 67 CA ) 174.041 180.000 5.959 1.082 100.000 0 ( 67 CA | 67 C | 68 N | 68 CA ) -174.619 180.000 -5.381 0.882 100.000 0 ( 72 CA | 72 C | 73 N | 73 CA ) -174.608 180.000 -5.392 0.886 100.000 0 ( 82 CA | 82 C | 83 N | 83 CA ) 172.161 180.000 7.839 1.872 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.929 180.000 -5.071 0.783 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 20 RMS deviation= 1.435 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.43519 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 20.0000 (real) X-PLOR> X-PLOR> if ($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 4773 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4773 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 175169 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3630.211 grad(E)=2.667 E(BOND)=56.500 E(ANGL)=204.060 | | E(DIHE)=452.188 E(IMPR)=72.631 E(VDW )=-470.344 E(ELEC)=-3979.034 | | E(HARM)=0.000 E(CDIH)=6.957 E(NCS )=0.000 E(NOE )=26.830 | | 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 | ------------------------------------------------------------------------------- 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 4773 ASSFIL: file /u/volkman/at1g16640/9valid/9d/refined_input/refined_4.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= 4773 current= 0 HEAP: maximum use= 2450895 current use= 822672 X-PLOR: total CPU time= 889.2200 s X-PLOR: entry time at 09:06:15 28-Dec-04 X-PLOR: exit time at 09:21:05 28-Dec-04