XPLOR-NIH version 2.17.0 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: johnk on: maroon (x86_64/Linux ) at: 9-May-07 19:05:36 X-PLOR>! X-PLOR>! demonstrate that the ASSIgn ... OR ... statement works correctly X-PLOR>! for the classic xplor NOE term X-PLOR>! X-PLOR>! Uses the first 10 residues of cyanovirin for the test system X-PLOR>! X-PLOR> X-PLOR>param @TOPPAR:protein-1.0.par end ASSFIL: file /home/johnk/xplor/toppar/protein-1.0.par opened. PARRDR>! PARRDR>! xplor-nih protein parameter file, version 1.0 PARRDR>! PARRDR>! This file is intended to work with the topology file protein-1.0.top PARRDR>! PARRDR>! This is a re-named copy of the file parallhdg_procheck.pro PARRDR>! PARRDR>! We've created this new filename in order to eliminate confusion PARRDR>! between the various parameter/topology combinations that ship PARRDR>! with xplor-nih. It has version numbers, and will be updated PARRDR>! along with the rest of the xplor-nih package. PARRDR>! PARRDR>! Its backbone bond lengths and angles are designed to agree with PARRDR>! the Engh & Huber parameter set (reference below), which is used by PARRDR>! PROCHECK, among other structure-validation programs. PARRDR>! PARRDR>! If you find errors, PLEASE let us know. PARRDR>! PARRDR> PARRDR> PARRDR> PARRDR> PARRDR>remark file protein-1.0.par PARRDR>remark Changed version of parallhdg_new.pro so that the bond lengths and angles PARRDR>remark agree with what PROCHECK expects. PARRDR>remark JJK 9/14/98 PARRDR> PARRDR>! file parallhdg_new.pro PARRDR>! geometric energy function parameters for distance geometry and PARRDR>! simulated annealing. Modified by G.M.C. to have sigma's of Param19x and parafloat PARRDR> PARRDR>set message off echo off end PARRDR> end X-PLOR> X-PLOR> X-PLOR>struct STRUcture>PSF REMARKS FILENAME="/home/johnk/cvn/temp.psf" REMARKS was /net/octave1/clore/CVN_NMR/structure/sa_coup_shift_gln_ave.min REMARKS deleted SANI atoms REMARKS FILENAME="/tm/net/alto2/clore/CVN/sa_virt/GLN_NEW/sa_coup_shift_gln_av" REMARKS =============================================================== REMARKS overall,bonds,angles,improper,vdw,cdih,noe,coup, carb, rama, sani, dipo, prot REMARKS energies: 2773.35, 39.1588, 211.901, 52.6805, 120.057, 0.509567, 7.76328, 46.1632, 71.6091, 1631.27, 299.096, 63.1167, REMARKS =============================================================== REMARKS bonds,angles,impropers,cdih,noe,coup REMARKS 5.067337E-03,0.712983,0.667194,0.157308,1.428009E-02,0.608909 REMARKS shifts RMS a, b: 0.852581, 1.15742 REMARKS =============================================================== REMARKS cdih end_coup end_coup_gly noe REMARKS violations : 0 4 2 0 REMARKS shifts: 48 REMARKS =============================================================== REMARKS jcoup stats: end_rms end_rms_gly REMARKS rms-d: 0.608909 1.46813 REMARKS =============================================================== REMARKS sani NH CH CACO NCO HNCO REMARKS RMS sani: 0.466712 1.15058 1.29414 0.572019 1.2653 REMARKS viol sani: 18 23 43 57 54 REMARKS =============================================================== REMARKS dipo_side CH CH3s CH3d ARO REMARKS RMS dipo_side: 1.6875 0.796796 0.531907 0.160016 REMARKS viol dipo_side: 15 0 23 6 8 REMARKS =============================================================== REMARKS all alpha alpha_gly methyl(s) methyl(d) other(s) other(d) REMARKS RMS prot: 0.263524 0.243015 0.23853 0.115892 0.148148 0.267304 0.300122 REMARKS viol prot: 0.263524 23 3 0 1 7 54 REMARKS =============================================================== REMARKS DATE: 9-May-07 18:06:56 created by user: johnk XPLOR: current counts (number in parenthesis is maximum) NATOM= 157(MAXA= 200) NBOND= 158(MAXB= 200) NTHETA= 280(MAXT= 400) NGRP= 68(MAXGRP= 100) NPHI= 18(MAXP= 100) NIMPHI= 86(MAXIMP= 100) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 36(MAXNB= 100) STRUcture> STRUcture>end X-PLOR> X-PLOR> X-PLOR>coor COOR>REMARK FILENAME="/home/johnk/cvn/temp.pdb" COOR>REMARK was /net/octave1/clore/CVN_NMR/structure/sa_coup_shift_gln_ave.min COOR>REMARK deleted SANI atoms COOR>REMARK FILENAME="/tm/net/alto2/clore/CVN/sa_virt/GLN_NEW/sa_coup_shift_gln_av" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,vdw,cdih,noe,coup, carb, rama, sani, dipo, prot COOR>REMARK energies: 2773.35, 39.1588, 211.901, 52.6805, 120.057, 0.509567, 7.76328, 46.1632, 71.6091, 1631.27, 299.096, 63.1167, COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,cdih,noe,coup COOR>REMARK 5.067337E-03,0.712983,0.667194,0.157308,1.428009E-02,0.608909 COOR>REMARK shifts RMS a, b: 0.852581, 1.15742 COOR>REMARK =============================================================== COOR>REMARK cdih end_coup end_coup_gly noe COOR>REMARK violations : 0 4 2 0 COOR>REMARK shifts: 48 COOR>REMARK =============================================================== COOR>REMARK jcoup stats: end_rms end_rms_gly COOR>REMARK rms-d: 0.608909 1.46813 COOR>REMARK =============================================================== COOR>REMARK sani NH CH CACO NCO HNCO COOR>REMARK RMS sani: 0.466712 1.15058 1.29414 0.572019 1.2653 COOR>REMARK viol sani: 18 23 43 57 54 COOR>REMARK =============================================================== COOR>REMARK dipo_side CH CH3s CH3d ARO COOR>REMARK RMS dipo_side: 1.6875 0.796796 0.531907 0.160016 COOR>REMARK viol dipo_side: 15 0 23 6 8 COOR>REMARK =============================================================== COOR>REMARK all alpha alpha_gly methyl(s) methyl(d) other(s) other(d) COOR>REMARK RMS prot: 0.263524 0.243015 0.23853 0.115892 0.148148 0.267304 0.300122 COOR>REMARK viol prot: 0.263524 23 3 0 1 7 54 COOR>REMARK =============================================================== COOR>REMARK DATE: 9-May-07 18:06:49 created by user: johnk COOR>ATOM 1 N LEU 1 84.257 11.852 -3.953 1.00 0.24 COOR>ATOM 2 HT1 LEU 1 83.765 12.456 -3.266 1.00 1.00 X-PLOR> X-PLOR>! X-PLOR>! show the relevant distances X-PLOR>! X-PLOR> X-PLOR>pick bond (resid 2 and name ca) (resid 8 and name ca) geom SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 GEOM= 11.475370 X-PLOR>pick bond (resid 3 and name ca) (resid 9 and name ca) geom SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 GEOM= 11.707327 X-PLOR>pick bond (resid 4 and name ca) (resid 5 and name ca) geom SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 GEOM= 3.833456 X-PLOR> X-PLOR>! X-PLOR>! test 1--make sure syntax is parsed correctly, and that X-PLOR>! the ASSIgn ... OR ... syntax merely chooses the lowest violation X-PLOR>! among its possible assignments, rather than doing any averaging X-PLOR>! among them X-PLOR>! X-PLOR> X-PLOR>noe NOE> reset NOE> nres 1000 NOE: allocating space for 1000 restraints. NOE> class a NOE> averaging a sum NOE> NOE> assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 3 and name ca) (resid 9 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 4 and name ca) (resid 5 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> NOE> assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) SELRPN: 3 atoms have been selected out of 157 SELRPN> ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 NOE> NOE> class b NOE> averaging b r-6 NOE> NOE> assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 3 and name ca) (resid 9 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 4 and name ca) (resid 5 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> NOE> assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) SELRPN: 3 atoms have been selected out of 157 SELRPN> ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 NOE> NOE> class c NOE> averaging c r-3 NOE> NOE> assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 3 and name ca) (resid 9 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 4 and name ca) (resid 5 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> NOE> assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) SELRPN: 3 atoms have been selected out of 157 SELRPN> ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 NOE> NOE> NOE> class d NOE> averaging d center NOE> NOE> assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 3 and name ca) (resid 9 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 4 and name ca) (resid 5 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> NOE> assign ((resid 2 and name ca) or (resid 3 and name ca) or (resid 4 and name ca)) SELRPN: 3 atoms have been selected out of 157 SELRPN> ((resid 8 and name ca) or (resid 9 and name ca) or (resid 5 and name ca)) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 NOE> NOE> NOE>end X-PLOR> X-PLOR>noe print threshold 0 end ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS A +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=sum POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 2 GLY CA set-j-atoms 8 CYS CA set-i-atoms 3 LYS CA set-j-atoms 9 TYR CA set-i-atoms 4 PHE CA set-j-atoms 5 SER CA R= 3.832 NOE= 2.00 (- 1.00/+ 1.00) Delta= -1.832 E(NOE)= 1.000 ========== spectrum 1 restraint 2 ========== set-i-atoms 2 GLY CA 3 LYS CA 4 PHE CA set-j-atoms 5 SER CA 8 CYS CA 9 TYR CA R= 3.686 NOE= 2.00 (- 1.00/+ 1.00) Delta= -1.686 E(NOE)= 0.848 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS B +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 3 ========== set-i-atoms 2 GLY CA set-j-atoms 8 CYS CA set-i-atoms 3 LYS CA set-j-atoms 9 TYR CA set-i-atoms 4 PHE CA set-j-atoms 5 SER CA R= 3.832 NOE= 2.00 (- 1.00/+ 1.00) Delta= -1.832 E(NOE)= 1.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 2 GLY CA 3 LYS CA 4 PHE CA set-j-atoms 5 SER CA 8 CYS CA 9 TYR CA R= 5.317 NOE= 2.00 (- 1.00/+ 1.00) Delta= -3.317 E(NOE)= 3.279 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS C +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 2 GLY CA set-j-atoms 8 CYS CA set-i-atoms 3 LYS CA set-j-atoms 9 TYR CA set-i-atoms 4 PHE CA set-j-atoms 5 SER CA R= 3.832 NOE= 2.00 (- 1.00/+ 1.00) Delta= -1.832 E(NOE)= 1.000 ========== spectrum 1 restraint 6 ========== set-i-atoms 2 GLY CA 3 LYS CA 4 PHE CA set-j-atoms 5 SER CA 8 CYS CA 9 TYR CA R= 6.313 NOE= 2.00 (- 1.00/+ 1.00) Delta= -4.313 E(NOE)= 5.545 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS D +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 2 GLY CA set-j-atoms 8 CYS CA set-i-atoms 3 LYS CA set-j-atoms 9 TYR CA set-i-atoms 4 PHE CA set-j-atoms 5 SER CA R= 3.832 NOE= 2.00 (- 1.00/+ 1.00) Delta= -1.832 E(NOE)= 1.000 ========== spectrum 1 restraint 8 ========== set-i-atoms 2 GLY CA 3 LYS CA 4 PHE CA set-j-atoms 5 SER CA 8 CYS CA 9 TYR CA R= 8.469 NOE= 2.00 (- 1.00/+ 1.00) Delta= -6.469 E(NOE)= 12.474 NOEPRI: RMS diff. = 3.311, #(violat.> 0.0)= 8 of 8 NOEs NOEPRI: RMS diff. class A = 1.761, #(viol.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class B = 2.679, #(viol.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class C = 3.314, #(viol.> 0.0)= 2 of 2 NOEs NOEPRI: RMS diff. class D = 4.754, #(viol.> 0.0)= 2 of 2 NOEs X-PLOR> X-PLOR>! X-PLOR>! test 2--demonstrate the difference between the ASSIgn ... OR ... X-PLOR>! statement and just linking the selections together with ORs. X-PLOR>! X-PLOR>! Consider a peak with two possibilities: X-PLOR>! 1. 2 CA -> 8 CA X-PLOR>! 2. 7 CA -> 3 CA X-PLOR>! X-PLOR>! ASSIgn ... OR ... should show a high violation, since irrelevant X-PLOR>! atom pairs are not evaluated. OR-ed together assignments should X-PLOR>! show a small violation, since they evaluate irrelevant atom pairs. X-PLOR>! X-PLOR> X-PLOR>noe NOE> reset NOE> nres 1000 NOE: allocating space for 1000 restraints. NOE> class all NOE> averaging * sum NOE> assign (resid 2 and name ca) (resid 8 and name ca) 2.0 1.0 1.0 SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE> or (resid 7 and name ca) (resid 3 and name ca) SELRPN: 1 atoms have been selected out of 157 SELRPN: 1 atoms have been selected out of 157 NOE>end X-PLOR> X-PLOR>noe print threshold 0.0 end ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=sum POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 2 GLY CA set-j-atoms 8 CYS CA set-i-atoms 7 THR CA set-j-atoms 3 LYS CA R= 8.014 NOE= 2.00 (- 1.00/+ 1.00) Delta= -6.014 E(NOE)= 10.782 NOEPRI: RMS diff. = 6.014, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ALL = 6.014, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR> X-PLOR>noe NOE> reset NOE> nres 1000 NOE: allocating space for 1000 restraints. NOE> class all NOE> averaging * sum NOE> assign ((resid 2 and name ca) or (resid 7 and name ca)) SELRPN: 2 atoms have been selected out of 157 SELRPN> ((resid 8 and name ca) or (resid 3 and name ca)) 2.0 1.0 1.0 SELRPN: 2 atoms have been selected out of 157 NOE>end X-PLOR> X-PLOR>noe print threshold 0.0 end ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS ALL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=sum POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 2 GLY CA 7 THR CA set-j-atoms 3 LYS CA 8 CYS CA R= 3.440 NOE= 2.00 (- 1.00/+ 1.00) Delta= -1.440 E(NOE)= 0.618 NOEPRI: RMS diff. = 1.440, #(violat.> 0.0)= 1 of 1 NOEs NOEPRI: RMS diff. class ALL = 1.440, #(viol.> 0.0)= 1 of 1 NOEs X-PLOR> X-PLOR> X-PLOR> X-PLOR>! X-PLOR>! test 3--Show that the various averaging methods are still applied X-PLOR>! to each possibility in an ASSIgn ... OR ... statement. The ASSIgn ... OR ... X-PLOR>! restraint's distance should be equal to the smallest of the three X-PLOR>! individual ASSIgns' distance, for all averaging types X-PLOR>! X-PLOR>! I have no idea why there's a very small difference in the reported X-PLOR>! average distance between the ASSIgn ... OR ... distance and X-PLOR>! and the averaged distance reported by the equivalent simple-ASSIgn X-PLOR>! restraint. X-PLOR>! X-PLOR> X-PLOR> X-PLOR>noe NOE> reset NOE> nres 1000 NOE: allocating space for 1000 restraints. NOE> NOE> class a NOE> averaging a sum NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> or (resid 3 and name h*) (resid 9 and name h*) SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> or (resid 4 and name h*) (resid 5 and name h*) SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> class b NOE> averaging b r-6 NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> or (resid 3 and name h*) (resid 9 and name h*) SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> or (resid 4 and name h*) (resid 5 and name h*) SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> class c NOE> averaging c r-3 NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> or (resid 3 and name h*) (resid 9 and name h*) SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> or (resid 4 and name h*) (resid 5 and name h*) SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> class d NOE> averaging d center NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> or (resid 3 and name h*) (resid 9 and name h*) SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> or (resid 4 and name h*) (resid 5 and name h*) SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE> NOE> assign (resid 2 and name h*) (resid 8 and name h*) 2.0 1.0 1.0 SELRPN: 3 atoms have been selected out of 157 SELRPN: 4 atoms have been selected out of 157 NOE> assign (resid 3 and name h*) (resid 9 and name h*) 2.0 1.0 1.0 SELRPN: 13 atoms have been selected out of 157 SELRPN: 9 atoms have been selected out of 157 NOE> assign (resid 4 and name h*) (resid 5 and name h*) 2.0 1.0 1.0 SELRPN: 9 atoms have been selected out of 157 SELRPN: 5 atoms have been selected out of 157 NOE>end X-PLOR> X-PLOR>noe print threshold 0 end ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS A +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=sum POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 1 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 2.334 NOE= 2.00 (- 1.00/+ 1.00) Delta= -0.334 E(NOE)= 0.033 ========== spectrum 1 restraint 2 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 R= 7.273 NOE= 2.00 (- 1.00/+ 1.00) Delta= -5.273 E(NOE)= 8.287 ========== spectrum 1 restraint 3 ========== set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH R= 6.769 NOE= 2.00 (- 1.00/+ 1.00) Delta= -4.769 E(NOE)= 6.778 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 2.335 NOE= 2.00 (- 1.00/+ 1.00) Delta= -0.335 E(NOE)= 0.034 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS B +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-6 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 5 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 4.401 NOE= 2.00 (- 1.00/+ 1.00) Delta= -2.401 E(NOE)= 1.719 ========== spectrum 1 restraint 6 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 R= 11.004 NOE= 2.00 (- 1.00/+ 1.00) Delta= -9.004 E(NOE)= 24.168 ========== spectrum 1 restraint 7 ========== set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH R= 14.969 NOE= 2.00 (- 1.00/+ 1.00) Delta= -12.969 E(NOE)= 50.137 ========== spectrum 1 restraint 8 ========== set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 4.405 NOE= 2.00 (- 1.00/+ 1.00) Delta= -2.405 E(NOE)= 1.724 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS C +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=R-3 POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 9 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 4.798 NOE= 2.00 (- 1.00/+ 1.00) Delta= -2.798 E(NOE)= 2.334 ========== spectrum 1 restraint 10 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 R= 11.167 NOE= 2.00 (- 1.00/+ 1.00) Delta= -9.167 E(NOE)= 25.047 ========== spectrum 1 restraint 11 ========== set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH R= 15.677 NOE= 2.00 (- 1.00/+ 1.00) Delta= -13.677 E(NOE)= 55.757 ========== spectrum 1 restraint 12 ========== set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 4.804 NOE= 2.00 (- 1.00/+ 1.00) Delta= -2.804 E(NOE)= 2.343 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS D +++++++++++++++++++++++++++++++++++ for this class: SCALe= 1.000 AVERage=center POTEntial=biharmonic TEMPerature= 300.000 ========== spectrum 1 restraint 13 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 4.287 NOE= 2.00 (- 1.00/+ 1.00) Delta= -2.287 E(NOE)= 1.559 ========== spectrum 1 restraint 14 ========== set-i-atoms 2 GLY HN 2 GLY HA1 2 GLY HA2 set-j-atoms 8 CYS HN 8 CYS HA 8 CYS HB1 8 CYS HB2 R= 11.234 NOE= 2.00 (- 1.00/+ 1.00) Delta= -9.234 E(NOE)= 25.415 ========== spectrum 1 restraint 15 ========== set-i-atoms 3 LYS HN 3 LYS HA 3 LYS HB1 3 LYS HB2 3 LYS HG1 3 LYS HG2 3 LYS HD1 3 LYS HD2 3 LYS HE1 3 LYS HE2 3 LYS HZ1 3 LYS HZ2 3 LYS HZ3 set-j-atoms 9 TYR HN 9 TYR HA 9 TYR HB1 9 TYR HB2 9 TYR HD1 9 TYR HD2 9 TYR HE1 9 TYR HE2 9 TYR HH R= 16.469 NOE= 2.00 (- 1.00/+ 1.00) Delta= -14.469 E(NOE)= 62.401 ========== spectrum 1 restraint 16 ========== set-i-atoms 4 PHE HN 4 PHE HA 4 PHE HB1 4 PHE HB2 4 PHE HD1 4 PHE HD2 4 PHE HE1 4 PHE HE2 4 PHE HZ set-j-atoms 5 SER HN 5 SER HA 5 SER HB1 5 SER HB2 5 SER HG R= 4.290 NOE= 2.00 (- 1.00/+ 1.00) Delta= -2.290 E(NOE)= 1.563 NOEPRI: RMS diff. = 7.514, #(violat.> 0.0)= 16 of 16 NOEs NOEPRI: RMS diff. class A = 3.563, #(viol.> 0.0)= 4 of 4 NOEs NOEPRI: RMS diff. class B = 8.075, #(viol.> 0.0)= 4 of 4 NOEs NOEPRI: RMS diff. class C = 8.467, #(viol.> 0.0)= 4 of 4 NOEs NOEPRI: RMS diff. class D = 8.733, #(viol.> 0.0)= 4 of 4 NOEs X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 657730 current use= 603300 X-PLOR: total CPU time= 0.0400 s X-PLOR: entry time at 19:05:36 9-May-07 X-PLOR: exit time at 19:05:36 9-May-07