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: 3-Mar-04 18:00:47 X-PLOR>remarks Analysis protocol 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:1xxx_4.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:1xxx_4.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:analyzed_4.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:analyzed_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 = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 20 ) EVALUATE: symbol $MDSTEPS.HEAT set to 20.0000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 100 ) EVALUATE: symbol $MDSTEPS.HOT set to 100.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 20 ) EVALUATE: symbol $MDSTEPS.COOL set to 20.0000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 1234123 ) EVALUATE: symbol $SEED set to 0.123412E+07 (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/lytle/celegans5073/9valid/c192/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: 3-Mar-04 17:53:48 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1385(MAXA= 36000) NBOND= 1392(MAXB= 36000) NTHETA= 2526(MAXT= 36000) NGRP= 92(MAXGRP= 36000) NPHI= 2186(MAXP= 60000) NIMPHI= 682(MAXIMP= 24000) NDON= 155(MAXPAD= 10000) NACC= 146(MAXPAD= 10000) NNB= 522(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 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE COORDINATES ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="1xxx_4_cns.pdb" COOR>REMARK coordinates built for more than 100 hundred atoms COOR>REMARK DATE: 3-Mar-04 17:58:48 created by user: lytle COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA MET 1 2.618 -0.929 -1.319 1.00 0.00 COOR>ATOM 2 CB MET 1 1.104 0.108 -2.424 1.00 0.00 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 NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 84 and name HA ) (resid 84 and name HB ) 0.000 0.000 2.960 NOE>assign (resid 14 and name HA ) (resid 14 and name HB ) 0.000 0.000 2.960 NOE>assign (resid 62 and name HA ) (resid 62 and name HB ) 0.000 0.000 2.930 NOE>assign (resid 51 and name HA ) (resid 57 and name HA ) 0.000 0.000 3.580 NOE>assign (resid 68 and name HB1 ) (resid 69 and name HN ) 0.000 0.000 3.700 NOE>assign (resid 67 and name HB1 ) (resid 68 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 67 and name HB2 ) (resid 68 and name HN ) 0.000 0.000 3.360 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 NOE>assign (resid 67 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.080 NOE>assign (resid 2 and name HA ) (resid 3 and name HB# ) 0.000 0.000 5.350 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.580 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.390 NOE>assign (resid 4 and name HA ) (resid 23 and name HA ) 0.000 0.000 3.580 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.770 NOE>assign (resid 5 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.570 NOE>assign (resid 5 and name HA ) (resid 6 and name HN ) 0.000 0.000 2.830 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 4.040 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 4.040 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 2.960 NOE>assign (resid 11 and name HB ) (resid 12 and name HN ) 0.000 0.000 2.900 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.520 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.520 NOE>assign (resid 13 and name HN ) (resid 13 and name HA ) 0.000 0.000 2.800 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.860 NOE>assign (resid 14 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 3.210 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.210 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.650 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 4.100 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.680 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.230 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.480 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.230 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.480 NOE>assign (resid 6 and name HA ) (resid 21 and name HA ) 0.000 0.000 3.700 NOE>assign (resid 21 and name HN ) (resid 21 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 21 and name HA ) (resid 22 and name HN ) 0.000 0.000 2.800 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 4.570 NOE>assign (resid 24 and name HA ) (resid 26 and name HN ) 0.000 0.000 4.760 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.240 NOE>assign (resid 5 and name HN ) (resid 24 and name HA ) 0.000 0.000 5.000 NOE>assign (resid 26 and name HN ) (resid 26 and name HB1 ) 0.000 0.000 3.360 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 3.890 NOE>assign (resid 26 and name HA ) (resid 27 and name HN ) 0.000 0.000 2.830 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.980 NOE>assign (resid 27 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.010 NOE>assign (resid 27 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.010 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 28 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.670 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.140 NOE>assign (resid 28 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 28 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 30 and name HN ) (resid 30 and name HB1 ) 0.000 0.000 3.240 NOE>assign (resid 30 and name HB1 ) (resid 31 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 31 and name HB2 ) (resid 32 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.210 NOE>assign (resid 31 and name HB1 ) (resid 32 and name HN ) 0.000 0.000 3.520 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 5.040 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.760 NOE>assign (resid 30 and name HA ) (resid 33 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 33 and name HN ) (resid 33 and name HB2 ) 0.000 0.000 3.110 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.020 NOE>assign (resid 34 and name HB2 ) (resid 35 and name HN ) 0.000 0.000 3.550 NOE>assign (resid 32 and name HA ) (resid 35 and name HB1 ) 0.000 0.000 3.670 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.480 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 36 and name HA ) (resid 41 and name HN ) 0.000 0.000 3.700 NOE>assign (resid 36 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.980 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.570 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 3.920 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.930 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.050 NOE>assign (resid 39 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.450 NOE>assign (resid 40 and name HA2 ) (resid 41 and name HN ) 0.000 0.000 3.580 NOE>assign (resid 40 and name HA1 ) (resid 41 and name HN ) 0.000 0.000 3.580 NOE>assign (resid 41 and name HN ) (resid 41 and name HB ) 0.000 0.000 3.390 NOE>assign (resid 41 and name HA ) (resid 41 and name HB ) 0.000 0.000 3.050 NOE>assign (resid 42 and name HB ) (resid 44 and name HN ) 0.000 0.000 3.760 NOE>assign (resid 43 and name HN ) (resid 43 and name HB ) 0.000 0.000 3.550 NOE>assign (resid 44 and name HA ) (resid 44 and name HB1 ) 0.000 0.000 2.960 NOE>assign (resid 44 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 44 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.170 NOE>assign (resid 45 and name HN ) (resid 45 and name HB1 ) 0.000 0.000 3.270 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.170 NOE>assign (resid 45 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 5.130 NOE>assign (resid 45 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 5.130 NOE>assign (resid 46 and name HB2 ) (resid 47 and name HN ) 0.000 0.000 4.420 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.170 NOE>assign (resid 43 and name HA ) (resid 46 and name HB1 ) 0.000 0.000 4.200 NOE>assign (resid 43 and name HA ) (resid 46 and name HB2 ) 0.000 0.000 4.200 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.670 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.670 NOE>assign (resid 48 and name HN ) (resid 48 and name HB ) 0.000 0.000 3.110 NOE>assign (resid 49 and name HB2 ) (resid 50 and name HN ) 0.000 0.000 4.630 NOE>assign (resid 49 and name HN ) (resid 49 and name HB2 ) 0.000 0.000 3.860 NOE>assign (resid 49 and name HB1 ) (resid 50 and name HN ) 0.000 0.000 4.630 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.170 NOE>assign (resid 50 and name HN ) (resid 50 and name HB2 ) 0.000 0.000 3.330 NOE>assign (resid 50 and name HN ) (resid 50 and name HB1 ) 0.000 0.000 3.330 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 5.190 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 5.190 NOE>assign (resid 50 and name HA ) (resid 80 and name HN ) 0.000 0.000 4.260 NOE>assign (resid 49 and name HA ) (resid 50 and name HB2 ) 0.000 0.000 5.040 NOE>assign (resid 49 and name HA ) (resid 50 and name HB1 ) 0.000 0.000 5.040 NOE>assign (resid 51 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.580 NOE>assign (resid 51 and name HB2 ) (resid 52 and name HN ) 0.000 0.000 5.040 NOE>assign (resid 51 and name HN ) (resid 51 and name HB2 ) 0.000 0.000 4.170 NOE>assign (resid 51 and name HB1 ) (resid 52 and name HN ) 0.000 0.000 5.040 NOE>assign (resid 54 and name HN ) (resid 54 and name HB2 ) 0.000 0.000 3.550 NOE>assign (resid 55 and name HN ) (resid 55 and name HA ) 0.000 0.000 2.680 NOE>assign (resid 56 and name HN ) (resid 56 and name HA ) 0.000 0.000 2.900 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.580 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.580 NOE>assign (resid 57 and name HA ) (resid 59 and name HN ) 0.000 0.000 3.860 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 3.080 NOE>assign (resid 57 and name HB2 ) (resid 58 and name HN ) 0.000 0.000 4.290 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.730 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.730 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 2.860 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 2.860 NOE>assign (resid 59 and name HA1 ) (resid 60 and name HB# ) 0.000 0.000 5.660 NOE>assign (resid 59 and name HA2 ) (resid 60 and name HB# ) 0.000 0.000 5.660 NOE>assign (resid 61 and name HN ) (resid 61 and name HB2 ) 0.000 0.000 3.950 NOE>assign (resid 62 and name HB ) (resid 63 and name HN ) 0.000 0.000 4.510 NOE>assign (resid 27 and name HA ) (resid 64 and name HA1 ) 0.000 0.000 4.570 NOE>assign (resid 27 and name HA ) (resid 64 and name HA2 ) 0.000 0.000 4.570 NOE>assign (resid 29 and name HN ) (resid 64 and name HA2 ) 0.000 0.000 4.140 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 2.830 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.070 NOE>assign (resid 67 and name HN ) (resid 70 and name HB1 ) 0.000 0.000 3.980 NOE>assign (resid 71 and name HN ) (resid 71 and name HB2 ) 0.000 0.000 3.860 NOE>assign (resid 71 and name HN ) (resid 71 and name HB1 ) 0.000 0.000 3.860 NOE>assign (resid 71 and name HB2 ) (resid 72 and name HN ) 0.000 0.000 4.010 NOE>assign (resid 68 and name HA ) (resid 71 and name HB2 ) 0.000 0.000 4.540 NOE>assign (resid 68 and name HA ) (resid 71 and name HB1 ) 0.000 0.000 4.540 NOE>assign (resid 73 and name HA ) (resid 74 and name HN ) 0.000 0.000 3.110 NOE>assign (resid 73 and name HN ) (resid 73 and name HB ) 0.000 0.000 3.080 NOE>assign (resid 74 and name HB1 ) (resid 75 and name HN ) 0.000 0.000 3.210 NOE>assign (resid 75 and name HA ) (resid 75 and name HB2 ) 0.000 0.000 3.050 NOE>assign (resid 75 and name HA ) (resid 75 and name HB1 ) 0.000 0.000 3.050 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.640 NOE>assign (resid 5 and name HA ) (resid 75 and name HA ) 0.000 0.000 3.920 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 2.800 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 4.300 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.050 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.080 NOE>assign (resid 79 and name HN ) (resid 79 and name HB ) 0.000 0.000 3.270 NOE>assign (resid 9 and name HB ) (resid 10 and name HN ) 0.000 0.000 3.950 NOE>assign (resid 10 and name HN ) (resid 80 and name HA ) 0.000 0.000 3.670 NOE>assign (resid 80 and name HN ) (resid 80 and name HB1 ) 0.000 0.000 3.610 NOE>assign (resid 80 and name HN ) (resid 80 and name HB2 ) 0.000 0.000 3.610 NOE>assign (resid 48 and name HA ) (resid 81 and name HA ) 0.000 0.000 3.420 NOE>assign (resid 81 and name HA ) (resid 82 and name HB ) 0.000 0.000 4.350 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.650 NOE>assign (resid 49 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.040 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.770 NOE>assign (resid 83 and name HN ) (resid 83 and name HB2 ) 0.000 0.000 3.270 NOE>assign (resid 83 and name HB2 ) (resid 84 and name HN ) 0.000 0.000 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NOE>assign (resid 74 and name HG# ) (resid 75 and name HN ) 0.000 0.000 5.230 NOE>assign (resid 74 and name HG# ) (resid 77 and name HE# ) 0.000 0.000 8.510 NOE>assign (resid 74 and name HD# ) (resid 75 and name HN ) 0.000 0.000 5.150 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 3.700 NOE>assign (resid 75 and name HB# ) (resid 77 and name HN ) 0.000 0.000 5.420 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 6.380 NOE>assign (resid 78 and name HN ) (resid 78 and name HD# ) 0.000 0.000 5.320 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 4.810 NOE>assign (resid 79 and name HN ) (resid 79 and name HG1# ) 0.000 0.000 5.980 NOE>assign (resid 79 and name HG1# ) (resid 80 and name HN ) 0.000 0.000 6.380 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.440 NOE>assign (resid 80 and name HB# ) (resid 80 and name HD2 ) 0.000 0.000 3.570 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 4.120 NOE>assign (resid 80 and name HD2 ) (resid 82 and name HG# ) 0.000 0.000 5.300 NOE>assign (resid 80 and name HE1 ) (resid 82 and name HG# ) 0.000 0.000 6.720 NOE>assign (resid 81 and name HA ) (resid 82 and name HG# ) 0.000 0.000 7.250 NOE>assign (resid 82 and name HA ) (resid 83 and name HB# ) 0.000 0.000 4.860 NOE>assign (resid 82 and name HG# ) (resid 83 and name HN ) 0.000 0.000 6.290 NOE>assign (resid 82 and name HG# ) (resid 84 and name HN ) 0.000 0.000 8.030 NOE>assign (resid 83 and name HN ) (resid 83 and name HB# ) 0.000 0.000 3.070 NOE>assign (resid 83 and name HN ) (resid 88 and name HD2# ) 0.000 0.000 6.370 NOE>assign (resid 83 and name HB# ) (resid 84 and name HN ) 0.000 0.000 4.030 NOE>assign (resid 83 and name HB# ) (resid 85 and name HN ) 0.000 0.000 5.070 NOE>assign (resid 84 and name HN ) (resid 84 and name HG# ) 0.000 0.000 4.200 NOE>assign (resid 84 and name HG# ) (resid 85 and name HN ) 0.000 0.000 5.950 NOE>assign (resid 84 and name HG# ) (resid 85 and name HB ) 0.000 0.000 7.720 NOE>assign (resid 84 and name HG# ) (resid 86 and name HN ) 0.000 0.000 7.930 NOE>assign (resid 84 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 NOE>assign (resid 84 and name HG# ) (resid 88 and name HB# ) 0.000 0.000 8.960 NOE>assign (resid 84 and name HG# ) (resid 88 and name HD2# ) 0.000 0.000 7.720 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD21 ) 0.000 0.000 9.620 NOE>assign (resid 84 and name HG2# ) (resid 88 and name HD22 ) 0.000 0.000 9.620 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 DIHEDRAL>assign SELRPN> (segi " " and resi 1 and name c ) SELRPN> (segi " " and resi 2 and name n ) SELRPN> (segi " " and resi 2 and name ca ) SELRPN> (segi " " and resi 2 and name c ) force-constant= 1 -81 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 2 and name n ) SELRPN> (segi " " and resi 2 and name ca ) SELRPN> (segi " " and resi 2 and name c ) SELRPN> (segi " " and resi 3 and name n ) force-constant= 1 126 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 3 and name c ) SELRPN> (segi " " and resi 4 and name n ) SELRPN> (segi " " and resi 4 and name ca ) SELRPN> (segi " " and resi 4 and name c ) force-constant= 1 -117 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name n ) SELRPN> (segi " " and resi 4 and name ca ) SELRPN> (segi " " and resi 4 and name c ) SELRPN> (segi " " and resi 5 and name n ) force-constant= 1 142 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 4 and name c ) SELRPN> (segi " " and resi 5 and name n ) SELRPN> (segi " " and resi 5 and name ca ) SELRPN> (segi " " and resi 5 and name c ) force-constant= 1 -111 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name n ) SELRPN> (segi " " and resi 5 and name ca ) SELRPN> (segi " " and resi 5 and name c ) SELRPN> (segi " " and resi 6 and name n ) force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 5 and name c ) SELRPN> (segi " " and resi 6 and name n ) SELRPN> (segi " " and resi 6 and name ca ) SELRPN> (segi " " and resi 6 and name c ) force-constant= 1 -92 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name n ) SELRPN> (segi " " and resi 6 and name ca ) SELRPN> (segi " " and resi 6 and name c ) SELRPN> (segi " " and resi 7 and name n ) force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN> (segi " " and resi 7 and name n ) SELRPN> (segi " " and resi 7 and name ca ) SELRPN> (segi " " and resi 7 and name c ) force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN> (segi " " and resi 7 and name ca ) SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) force-constant= 1 142 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) force-constant= 1 -129 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN> (segi " " and resi 8 and name ca ) SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) force-constant= 1 133 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) force-constant= 1 -111 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN> (segi " " and resi 9 and name ca ) SELRPN> (segi " " and resi 9 and name c ) SELRPN> (segi " " and resi 10 and name n ) force-constant= 1 127 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) force-constant= 1 -131 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN> (segi " " and resi 11 and name ca ) SELRPN> (segi " " and resi 11 and name c ) SELRPN> (segi " " and resi 12 and name n ) force-constant= 1 155 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN> (segi " " and resi 14 and name n ) SELRPN> (segi " " and resi 14 and name ca ) SELRPN> (segi " " and resi 14 and name c ) force-constant= 1 -105 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN> (segi " " and resi 14 and name ca ) SELRPN> (segi " " and resi 14 and name c ) SELRPN> (segi " " and resi 15 and name n ) force-constant= 1 143 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN> (segi " " and resi 16 and name ca ) SELRPN> (segi " " and resi 16 and name c ) SELRPN> (segi " " and resi 17 and name n ) force-constant= 1 125 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN> (segi " " and resi 17 and name ca ) SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) force-constant= 1 -109 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN> (segi " " and resi 18 and name ca ) SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) force-constant= 1 141 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) force-constant= 1 -96 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN> (segi " " and resi 19 and name ca ) SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) force-constant= 1 133 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) force-constant= 1 -137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN> (segi " " and resi 20 and name ca ) SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) force-constant= 1 146 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN> (segi " " and resi 21 and name ca ) SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) force-constant= 1 133 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) force-constant= 1 -140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN> (segi " " and resi 22 and name ca ) SELRPN> (segi " " and resi 22 and name c ) SELRPN> (segi " " and resi 23 and name n ) force-constant= 1 151 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN> (segi " " and resi 23 and name ca ) SELRPN> (segi " " and resi 23 and name c ) SELRPN> (segi " " and resi 24 and name n ) force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) force-constant= 1 -109 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN> (segi " " and resi 27 and name ca ) SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) force-constant= 1 150 35 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN> (segi " " and resi 28 and name ca ) SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) force-constant= 1 -33 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) force-constant= 1 -64.6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN> (segi " " and resi 29 and name ca ) SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) force-constant= 1 -41.2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN> (segi " " and resi 30 and name ca ) SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) force-constant= 1 -66.7 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN> (segi " " and resi 31 and name ca ) SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) force-constant= 1 -38.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) force-constant= 1 -65.1 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN> (segi " " and resi 32 and name ca ) SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) force-constant= 1 -41.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) force-constant= 1 -69 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN> (segi " " and resi 33 and name ca ) SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) force-constant= 1 -35 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) force-constant= 1 -74 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN> (segi " " and resi 34 and name ca ) SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) force-constant= 1 -32 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN> (segi " " and resi 35 and name ca ) SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) force-constant= 1 -40 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN> (segi " " and resi 36 and name ca ) SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) force-constant= 1 -42 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN> (segi " " and resi 37 and name ca ) SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) force-constant= 1 -36 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN> (segi " " and resi 38 and name n ) SELRPN> (segi " " and resi 38 and name ca ) SELRPN> (segi " " and resi 38 and name c ) force-constant= 1 -73 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN> (segi " " and resi 38 and name ca ) SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) force-constant= 1 -98 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN> (segi " " and resi 39 and name ca ) SELRPN> (segi " " and resi 39 and name c ) SELRPN> (segi " " and resi 40 and name n ) force-constant= 1 -3 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) force-constant= 1 -74 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN> (segi " " and resi 43 and name ca ) SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) force-constant= 1 -30 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) force-constant= 1 -79 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN> (segi " " and resi 44 and name ca ) SELRPN> (segi " " and resi 44 and name c ) SELRPN> (segi " " and resi 45 and name n ) force-constant= 1 -23 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name c ) SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) force-constant= 1 -120 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name n ) SELRPN> (segi " " and resi 46 and name ca ) SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) force-constant= 1 133 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 46 and name c ) SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) force-constant= 1 -112 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name n ) SELRPN> (segi " " and resi 47 and name ca ) SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) force-constant= 1 -108 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN> (segi " " and resi 48 and name ca ) SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) force-constant= 1 130 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) force-constant= 1 -128 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN> (segi " " and resi 49 and name ca ) SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) force-constant= 1 150 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) force-constant= 1 -123 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN> (segi " " and resi 50 and name ca ) SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) force-constant= 1 -110 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN> (segi " " and resi 51 and name ca ) SELRPN> (segi " " and resi 51 and name c ) SELRPN> (segi " " and resi 52 and name n ) force-constant= 1 146 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) force-constant= 1 -70 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN> (segi " " and resi 57 and name ca ) SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) force-constant= 1 131 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) force-constant= 1 -94 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN> (segi " " and resi 58 and name ca ) SELRPN> (segi " " and resi 58 and name c ) SELRPN> (segi " " and resi 59 and name n ) force-constant= 1 -31 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) force-constant= 1 -112 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN> (segi " " and resi 60 and name ca ) SELRPN> (segi " " and resi 60 and name c ) SELRPN> (segi " " and resi 61 and name n ) force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN> (segi " " and resi 62 and name n ) SELRPN> (segi " " and resi 62 and name ca ) SELRPN> (segi " " and resi 62 and name c ) force-constant= 1 93 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN> (segi " " and resi 62 and name ca ) SELRPN> (segi " " and resi 62 and name c ) SELRPN> (segi " " and resi 63 and name n ) force-constant= 1 8 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) force-constant= 1 -105 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN> (segi " " and resi 67 and name ca ) SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) force-constant= 1 165 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN> (segi " " and resi 68 and name n ) SELRPN> (segi " " and resi 68 and name ca ) SELRPN> (segi " " and resi 68 and name c ) force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN> (segi " " and resi 68 and name ca ) SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) force-constant= 1 -36 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN> (segi " " and resi 69 and name ca ) SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) force-constant= 1 -68 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN> (segi " " and resi 70 and name ca ) SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) force-constant= 1 -29 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) force-constant= 1 -89 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN> (segi " " and resi 71 and name ca ) SELRPN> (segi " " and resi 71 and name c ) SELRPN> (segi " " and resi 72 and name n ) force-constant= 1 3 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) force-constant= 1 86 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN> (segi " " and resi 76 and name ca ) SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) force-constant= 1 1 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) force-constant= 1 -90 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN> (segi " " and resi 77 and name ca ) SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) force-constant= 1 -122 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN> (segi " " and resi 78 and name ca ) SELRPN> (segi " " and resi 78 and name c ) SELRPN> (segi " " and resi 79 and name n ) force-constant= 1 138 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name c ) SELRPN> (segi " " and resi 79 and name n ) SELRPN> (segi " " and resi 79 and name ca ) SELRPN> (segi " " and resi 79 and name c ) force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name n ) SELRPN> (segi " " and resi 79 and name ca ) SELRPN> (segi " " and resi 79 and name c ) SELRPN> (segi " " and resi 80 and name n ) force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) force-constant= 1 -112 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN> (segi " " and resi 80 and name ca ) SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) force-constant= 1 132 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN> (segi " " and resi 81 and name ca ) SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) force-constant= 1 132 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) force-constant= 1 -133 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN> (segi " " and resi 82 and name ca ) SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) force-constant= 1 148 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) force-constant= 1 -92 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN> (segi " " and resi 83 and name ca ) SELRPN> (segi " " and resi 83 and name c ) SELRPN> (segi " " and resi 84 and name n ) force-constant= 1 126 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) force-constant= 1 -78 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN> (segi " " and resi 85 and name ca ) SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) force-constant= 1 -9 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) force-constant= 1 -98 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN> (segi " " and resi 86 and name ca ) SELRPN> (segi " " and resi 86 and name c ) SELRPN> (segi " " and resi 87 and name n ) force-constant= 1 6 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) force-constant= 1 -82 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN> (segi " " and resi 88 and name ca ) SELRPN> (segi " " and resi 88 and name c ) SELRPN> (segi " " and resi 89 and name n ) force-constant= 1 142 18 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> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end CONS> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>evaluate ($accept = 0) X-PLOR> X-PLOR>print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR>evaluate ($v_noe = $violations) X-PLOR>print threshold=0.5 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.5)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.5)= 0 of 1732 NOEs X-PLOR>evaluate ($v_noe_0.5 = $violations) X-PLOR>print threshold=0.4 noe NOEPRI: RMS diff. = 0.016, #(violat.> 0.4)= 0 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.4)= 0 of 1732 NOEs X-PLOR>evaluate ($v_noe_0.4 = $violations) X-PLOR>print threshold=0.3 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1051 ========== set-i-atoms 67 SER HG set-j-atoms 70 ASP HN R= 4.117 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.387 E(NOE)= 7.500 NOEPRI: RMS diff. = 0.016, #(violat.> 0.3)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.3)= 1 of 1732 NOEs X-PLOR>evaluate ($v_noe_0.3 = $violations) X-PLOR>print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 1051 ========== set-i-atoms 67 SER HG set-j-atoms 70 ASP HN R= 4.117 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.387 E(NOE)= 7.500 NOEPRI: RMS diff. = 0.016, #(violat.> 0.2)= 1 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.2)= 1 of 1732 NOEs X-PLOR>evaluate ($v_noe_0.2 = $violations) 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 25 ========== set-i-atoms 12 ASN HN set-j-atoms 12 ASN HB2 R= 3.651 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.131 E(NOE)= 0.861 ========== spectrum 1 restraint 118 ========== set-i-atoms 55 ASP HN set-j-atoms 55 ASP HA R= 2.782 NOE= 0.00 (- 0.00/+ 2.68) Delta= -0.102 E(NOE)= 0.516 ========== spectrum 1 restraint 166 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB2 R= 3.390 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.120 E(NOE)= 0.720 ========== spectrum 1 restraint 168 ========== set-i-atoms 83 ASP HN set-j-atoms 83 ASP HB1 R= 3.377 NOE= 0.00 (- 0.00/+ 3.27) Delta= -0.107 E(NOE)= 0.577 ========== spectrum 1 restraint 712 ========== set-i-atoms 36 GLU HN set-j-atoms 36 GLU HB1 R= 3.493 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.133 E(NOE)= 0.882 ========== spectrum 1 restraint 853 ========== set-i-atoms 28 LEU HN set-j-atoms 66 LYS HN R= 4.479 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.129 E(NOE)= 0.827 ========== spectrum 1 restraint 865 ========== set-i-atoms 50 LEU HN set-j-atoms 59 GLY HN R= 4.094 NOE= 0.00 (- 0.00/+ 3.92) Delta= -0.174 E(NOE)= 1.507 ========== spectrum 1 restraint 882 ========== set-i-atoms 67 SER HN set-j-atoms 69 LYS HN R= 4.634 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.124 E(NOE)= 0.773 ========== spectrum 1 restraint 958 ========== set-i-atoms 68 LEU HB2 set-j-atoms 73 VAL HN R= 5.604 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.104 E(NOE)= 0.541 ========== spectrum 1 restraint 1051 ========== set-i-atoms 67 SER HG set-j-atoms 70 ASP HN R= 4.117 NOE= 0.00 (- 0.00/+ 3.73) Delta= -0.387 E(NOE)= 7.500 NOEPRI: RMS diff. = 0.016, #(violat.> 0.1)= 10 of 1732 NOEs NOEPRI: RMS diff. class NIL = 0.016, #(viol.> 0.1)= 10 of 1732 NOEs X-PLOR>evaluate ($v_noe_0.1 = $violations) X-PLOR>evaluate ($rms_noe = $result) X-PLOR> X-PLOR>print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 114 overall scale = 200.0000 Number of dihedral angle restraints= 114 Number of violations greater than 5.000: 0 RMS deviation= 0.228 X-PLOR>evaluate ($rms_cdih=$result) X-PLOR>evaluate ($v_cdih = $violations) 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 = $result) X-PLOR>evaluate ($v_coup = $violations) 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 = $result) X-PLOR>evaluate ($v_sani = $violations) 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) X-PLOR>evaluate( $v_vean = $violations) X-PLOR> X-PLOR>if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR>if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR>if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR>else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR>end if X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN> (not resname TIP* and not resname ANI) CONS>end X-PLOR> X-PLOR>print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 5 CD1 | 5 CE1 ) 1.440 1.382 0.058 3.318 1000.000 ( 5 CD2 | 5 CE2 ) 1.440 1.382 0.058 3.318 1000.000 ( 22 CD1 | 22 CE1 ) 1.440 1.382 0.058 3.388 1000.000 ( 22 CD2 | 22 CE2 ) 1.440 1.382 0.058 3.388 1000.000 ( 47 NE | 47 HE ) 1.094 0.980 0.114 13.010 1000.000 ( 74 NE | 74 HE ) 1.197 0.980 0.217 47.002 1000.000 ( 77 CD1 | 77 CE1 ) 1.440 1.382 0.058 3.380 1000.000 ( 77 CD2 | 77 CE2 ) 1.440 1.382 0.058 3.380 1000.000 Number of violations greater 0.050: 8 RMS deviation= 0.010 X-PLOR>evaluate ($rms_bonds=$result) X-PLOR>print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 2 CA | 2 CB | 2 OG1 ) 104.121 109.600 -5.479 4.573 500.000 ( 2 OG1 | 2 CB | 2 CG2 ) 104.098 109.300 -5.202 4.122 500.000 ( 10 CA | 10 CB | 10 OG1 ) 104.139 109.600 -5.461 4.541 500.000 ( 10 OG1 | 10 CB | 10 CG2 ) 104.081 109.300 -5.219 4.149 500.000 ( 11 CA | 11 CB | 11 OG1 ) 104.097 109.600 -5.503 4.613 500.000 ( 11 OG1 | 11 CB | 11 CG2 ) 104.105 109.300 -5.195 4.111 500.000 ( 14 CA | 14 CB | 14 OG1 ) 104.061 109.600 -5.539 4.672 500.000 ( 14 OG1 | 14 CB | 14 CG2 ) 104.094 109.300 -5.206 4.127 500.000 ( 41 CA | 41 CB | 41 OG1 ) 104.099 109.600 -5.501 4.608 500.000 ( 41 OG1 | 41 CB | 41 CG2 ) 104.091 109.300 -5.209 4.133 500.000 ( 42 CA | 42 CB | 42 OG1 ) 104.065 109.600 -5.535 4.667 500.000 ( 42 OG1 | 42 CB | 42 CG2 ) 104.142 109.300 -5.158 4.052 500.000 ( 47 CD | 47 NE | 47 HE ) 97.479 118.099 -20.620 64.757 500.000 ( 47 HE | 47 NE | 47 CZ ) 138.294 119.249 19.045 55.243 500.000 ( 62 CA | 62 CB | 62 OG1 ) 104.111 109.600 -5.489 4.589 500.000 ( 62 OG1 | 62 CB | 62 CG2 ) 104.119 109.300 -5.181 4.088 500.000 ( 74 CD | 74 NE | 74 HE ) 72.371 118.099 -45.728 318.486 500.000 ( 74 HE | 74 NE | 74 CZ ) 160.446 119.249 41.198 258.504 500.000 ( 78 CD | 78 NE | 78 HE ) 69.564 118.099 -48.535 358.788 500.000 ( 78 HE | 78 NE | 78 CZ ) 161.439 119.249 42.190 271.107 500.000 ( 85 CA | 85 CB | 85 OG1 ) 104.110 109.600 -5.490 4.591 500.000 ( 85 OG1 | 85 CB | 85 CG2 ) 104.112 109.300 -5.188 4.099 500.000 Number of violations greater 5.000: 22 RMS deviation= 2.192 X-PLOR>evaluate ($rms_angles=$result) X-PLOR>print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 47 CZ | 47 NH2 | 47 HE | 47 NE ) -164.230 -0.012 164.218 4107.401 500.000 0 ( 74 NE | 74 CD | 74 CZ | 74 HE ) 8.899 0.005 -8.894 12.047 500.000 0 ( 74 CZ | 74 NH2 | 74 HE | 74 NE ) 33.978 -0.012 -33.990 175.963 500.000 0 ( 78 NE | 78 CD | 78 CZ | 78 HE ) -10.033 0.005 10.038 15.347 500.000 0 ( 78 CZ | 78 NH2 | 78 HE | 78 NE ) -33.026 -0.012 33.014 166.004 500.000 0 Number of violations greater 5.000: 5 RMS deviation= 6.572 X-PLOR>evaluate ($rms_impropers=$result) X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 7752 exclusions, 3543 interactions(1-4) and 4209 GB exclusions NBONDS: found 139716 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =4208.707 grad(E)=395.840 E(BOND)=138.057 E(ANGL)=1849.345 | | E(DIHE)=649.197 E(IMPR)=4486.877 E(VDW )=91.152 E(ELEC)=-3028.441 | | E(HARM)=0.000 E(CDIH)=0.361 E(NCS )=0.000 E(NOE )=22.159 | | 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 | ------------------------------------------------------------------------------- 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 X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 266 current= 0 HEAP: maximum use= 1496400 current use= 822672 X-PLOR: total CPU time= 1.6900 s X-PLOR: entry time at 18:00:47 3-Mar-04 X-PLOR: exit time at 18:00:49 3-Mar-04