XPLOR-NIH version 2.10-pre1 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: [unknown] on: x86/Linux at: 09-Mar-05 12:10:14 X-PLOR> X-PLOR>!---------------------------------------------------------------------- X-PLOR>! read in the PSF file and initial structure X-PLOR>!---------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>structure STRUcture> !@ubi_atcun_nocu.psf STRUcture>PSF REMARKS FILENAME="ubi_atcun_nocu.psf" REMARKS =============================================================== REMARKS structure 1 REMARKS =============================================================== REMARKS E-overall 333.53 REMARKS E-bonds 48.5953 1.126326E-02 REMARKS E-angles 137.419 0.637218 REMARKS E-impropers 35.4045 0.626624 REMARKS E-VDW 119.373 REMARKS E-dihedrals 3.78696 0.738429 REMARKS E-NOE 24.3724 1.260492E-02 REMARKS E-pmag 83.952 REMARKS =============================================================== REMARKS violations-noe 0 REMARKS violations-dihedrals 0 REMARKS =============================================================== REMARKS DATE:24-Nov-00 19:50:56 created by user: nikolai REMARKS VERSION:1.0 REMARKS DATE:06-Jan-03 17:58:22 created by user: clore XPLOR: current counts (number in parenthesis is maximum) NATOM= 1218(MAXA= 1600) NBOND= 1225(MAXB= 1600) NTHETA= 2233(MAXT= 3200) NGRP= 504(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 599(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) STRUcture> STRUcture>!@copper.psf STRUcture>PSF REMARKS FILENAME="copper.psf" REMARKS file copper.param REMARKS nonbonded parameters for common ions REMARKS new parameters derived from literature for single atom species REMARKS PDA 02/09/99 REMARKS DATE:06-Jan-03 17:55:13 created by user: clore XPLOR: current counts (number in parenthesis is maximum) NATOM= 1219(MAXA= 1600) NBOND= 1225(MAXB= 1600) NTHETA= 2233(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 599(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) STRUcture> STRUcture>end X-PLOR> X-PLOR> X-PLOR>parameter @TOPPAR:parallhdg_new.pro ASSFIL: file /home/schwitrs/xplor/toppar/parallhdg_new.pro opened. PARRDR>remark file parallhdg_new.pro PARRDR>remark NOTE: these parameters are DEPRECATED. Please instead use protein.par. PARRDR>remark geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. Modified by G.M.C. to have sigma's of Param19x and parafloat PARRDR> PARRDR>set message off echo off end PARRDR>!@copper.param PARRDR>remarks file copper.param PARRDR>remarks nonbonded parameters for common ions PARRDR>remarks new parameters derived from literature for single atom species PARRDR>remarks PDA 02/09/99 PARRDR> PARRDR>set echo=off end PARRDR> PARRDR>end X-PLOR> X-PLOR>!@atcun_patch.inp end X-PLOR>topology RTFRDR> autogenerate angles=true end RTFRDR> RTFRDR>mass AH1 14.007 RTFRDR>mass FCU 63.0 RTFRDR> RTFRDR> RTFRDR>autogenerate angles=true end RTFRDR> RTFRDR>mass AH1 14.007 RTFRDR>mass FCU 63.0 RTFRDR> RTFRDR> RTFRDR>PREsidue FCU RESIDUE> ADD BOND 4CU+2 1N RESIDUE> ADD BOND 4CU+2 2N RESIDUE> ADD BOND 4CU+2 3N RESIDUE> ADD BOND 4CU+2 3ND1 RESIDUE>end RTFRDR> RTFRDR>PREsidue NGLY RESIDUE> delete atom HT1 end RESIDUE> modify atom N type=NH3 charge=0.00 end RESIDUE>end %RTFIO-warning: undefined masses in residue NGLY %RTFIO-ERR: there are undefined masses. RTFRDR> RTFRDR>PREsidue 2POS RESIDUE> delete atom HN end RESIDUE> modify atom N type=AH1 charge=0.00 end RESIDUE>end RTFRDR> RTFRDR>PREsidue 3POS RESIDUE> delete atom HN end RESIDUE> modify atom N type=NH1 charge=0.00 end RESIDUE>end %RTFIO-warning: undefined masses in residue 3POS %RTFIO-ERR: there are undefined masses. RTFRDR> RTFRDR>PRESidue HISE ! Patch to change doubly protonated HIS to singly RESIDUE> ! protonated histidine (HE2) RESIDUE> ! has to be patched as REFErence=NIL= RESIDUE> delete atom hd1 end RESIDUE>end RTFRDR> RTFRDR> RTFRDR>end X-PLOR> X-PLOR>param PARRDR> ! gly is NH3 afterwards PARRDR>! ser is AH1 afterwards PARRDR>! his is NH1 afterwards PARRDR>! ring is NA afterwards PARRDR> PARRDR> bond NH3 CU+2 $kbon 2.047 PARRDR> bond AH1 CU+2 $kbon 1.904 PARRDR> bond NH1 CU+2 $kbon 1.950 PARRDR> bond NA CU+2 $kbon 1.962 PARRDR> PARRDR> angle NH3 CU+2 NH1 $kbon 165.0 PARRDR> angle AH1 CU+2 NA $kbon 176.0 PARRDR> PARRDR> PARRDR> PARRDR> bond H AH1 $kbon 0.98 PARRDR> bond HC AH1 $kbon 0.98 PARRDR> bond C AH1 $kbon 1.305 PARRDR> bond CT AH1 $kbon 1.49 PARRDR> angle H AH1 H $kang 107.5 PARRDR> angle H AH1 C $kang 120.0 PARRDR> angle H AH1 CT $kang 120.0 PARRDR> angle HA C AH1 $kang 120.0 PARRDR> angle HA CT AH1 $kang 109.5 PARRDR> angle C C AH1 $kang 108.6 PARRDR> angle C CT AH1 $kang 109.5 ! changed to support angle database JJK PARRDR> angle C AH1 C $kang 119.1 PARRDR> angle C AH1 CT $kang 120.0 !corrected by JK unq. ARG PARRDR> angle CT C AH1 $kang 117.5 PARRDR> angle CT CT AH1 $kang 109.5 PARRDR> angle AH1 C NC2 $kang 120.0 !corrected by JK PARRDR> angle AH1 C NR $kang 117.0 PARRDR> angle AH1 C O $kang 121.25 !corrected by JK (pept planarity) PARRDR> improper H X X AH1 $kpla 0 0.0 PARRDR> improper HC X X AH1 $kpla 0 0.0 PARRDR> improper C X X AH1 $kpla 0 0.0 PARRDR> improper CT X X AH1 $kpla 0 0.0 PARRDR> improper AH1 X X AH1 $kpla 0 0.0 PARRDR> improper AH1 X X NR $kpla 0 0.0 PARRDR> improper AH1 CT NC2 HC $kpla 0 0.0 ! Arg PARRDR> improper CT C AH1 CT $kback 0 180.0 ! peptide omega-- PARRDR> improper O C AH1 CT $kback 0 0.0 ! CO peptide planarity PARRDR> improper H AH1 C CT $kback 0 0.0 ! NH peptide planarity PARRDR> improper C CT CT AH1 $kback 0 180.0 ! trans peptide bond PARRDR> improper C CT AH1 CT $kback 0 180.0 ! cis peptide bond PARRDR> improper HA AH1 C CT $kchi 0 65.977 ! CA chirality PARRDR> improper HA C AH1 CT $kchi 0 65.977 ! D CA chirality PARRDR> improper HA HA AH1 C $kchi 0 -70.874 ! stereo GLY CA PARRDR> improper HA HA C AH1 $kchi 0 -70.874 ! methylene gly PARRDR> improper HA HA CT AH1 $kchi 0 -70.874 ! methylene arg PARRDR> nonbonded AH1 0.1592 2.7618 0.1592 2.7618 PARRDR>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>patch NGLY PATCH> reference = NIL = ( resid -3 ) SELRPN: 9 atoms have been selected out of 1219 PATCH> end MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 1218(MAXA= 1600) NBOND= 1224(MAXB= 1600) NTHETA= 2230(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 598(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR> X-PLOR> patch 2POS PATCH> reference = NIL = ( resid -2 ) SELRPN: 11 atoms have been selected out of 1218 PATCH> end MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 1217(MAXA= 1600) NBOND= 1223(MAXB= 1600) NTHETA= 2228(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 597(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR> X-PLOR> patch 3POS PATCH> reference = NIL = ( resid -1 ) SELRPN: 18 atoms have been selected out of 1217 PATCH> end MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 1216(MAXA= 1600) NBOND= 1222(MAXB= 1600) NTHETA= 2226(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 596(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR> X-PLOR> patch HISE PATCH> reference = NIL = ( resid -1 ) SELRPN: 17 atoms have been selected out of 1216 PATCH> end MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 1215(MAXA= 1600) NBOND= 1221(MAXB= 1600) NTHETA= 2224(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 595(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR> X-PLOR> patch FCU PATCH> reference = 1 = ( resid -3 ) {gly} SELRPN: 8 atoms have been selected out of 1215 PATCH> reference = 2 = ( resid -2 ) {ser} SELRPN: 10 atoms have been selected out of 1215 PATCH> reference = 3 = ( resid -1 ) {his} SELRPN: 16 atoms have been selected out of 1215 PATCH> reference = 4 = ( resid 73 ) {copper} SELRPN: 1 atoms have been selected out of 1215 PATCH> end XPLOR: current counts (number in parenthesis is maximum) NATOM= 1215(MAXA= 1600) NBOND= 1225(MAXB= 1600) NTHETA= 2224(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 595(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR> X-PLOR> X-PLOR> X-PLOR>coor !@ub-anneal_2.pdb COOR>REMARK FILENAME="/net/ernst/usr2/nikolai/cns_logan_polished_test/results/ub-a" COOR>REMARK The macromolecule has 77 residues COOR>REMARK Trial structure 2 of 2 structures COOR>REMARK Molecular dynamics scheme : torsion; torsion; minimize COOR>REMARK High temperature dynamics : COOR>REMARK temp: 50000 steps: 0 time(ps): 0 COOR>REMARK 1st cooling stage : COOR>REMARK temp: 2000->0 steps: 10000 time(ps): 10 temp step: 50 COOR>REMARK 2nd cooling stage not used: COOR>REMARK a total 1856 steps of minimization COOR>REMARK VDW scale factors 0.1; 0.1->1; 1 COOR>REMARK 0 NOEs in 0 class(es) with scale factors of 150; 150; 75 COOR>REMARK averaging function(s): NA COOR>REMARK 0 3-bond j-couplings in 0 class(es) with COOR>REMARK scale factor(s) of NA COOR>REMARK 0 1-bond j-couplings in 0 class(es) with COOR>REMARK scale factor(s) of NA COOR>REMARK 0 carbon chemical shifts in 0 class(es) with COOR>REMARK scale factor(s) of NA COOR>REMARK 0 proton chemical shifts in 0 class(es) with COOR>REMARK scale factor(s) of NA COOR>REMARK 0 diffusion anisotropy restraints in 0 class(es) with COOR>REMARK scale factor(s) of NA COOR>REMARK 0 susceptability anisotropy restraints in 0 class(es) with COOR>REMARK scale factor(s) of NA COOR>REMARK 0 dihedral restraints with scale factors of 100; 200; 400 COOR>REMARK 0 planarity restraints with a scale factor of NA COOR>REMARK NCS restraints not used. COOR>REMARK =============================================================== COOR>REMARK bond, angles, improp, vdw(<1.6), dihed COOR>REMARK violations : 6 5 0 10 52 COOR>REMARK RMSD : 0.0086 0.819 0.718 29.308 COOR>REMARK =============================================================== COOR>REMARK noe, cdih, coup, oneb, carb-a, carb-b, COOR>REMARK violations : 52 0 0 0 0 ----- COOR>REMARK RMSD : 29.308 0.000 0.000 0.000 0.000 0.000 COOR>REMARK 0.2/2 viol.: 52 0 0 COOR>REMARK =============================================================== COOR>REMARK dani, sani COOR>REMARK violations : 0 0 COOR>REMARK RMSD : 0.000 0.000 COOR>REMARK .2/.1 viol.: 0 0 COOR>REMARK =============================================================== COOR>REMARK Protons violations, rmsd COOR>REMARK all : 0 0.000 COOR>REMARK class 1: 0 0.000 COOR>REMARK class 2: 0 0.000 COOR>REMARK class 3: 0 0.000 COOR>REMARK class 4: 0 0.000 COOR>REMARK =============================================================== COOR>REMARK overall = 646.087 COOR>REMARK bon = 88.5495 COOR>REMARK ang = 226.937 COOR>REMARK imp = 46.4789 COOR>REMARK vdw = 160.751 COOR>REMARK harm = 0 COOR>REMARK noe = 0 COOR>REMARK coup = 0 COOR>REMARK oneb = 0 COOR>REMARK carb = 0 COOR>REMARK prot = 0 COOR>REMARK dani = 0 COOR>REMARK sani = 0 COOR>REMARK cdih = 0 COOR>REMARK ncs = 0 COOR>REMARK =============================================================== COOR>REMARK DATE:21-Sep-01 23:34:40 created by user: nikolai COOR>REMARK VERSION:1.0 COOR>ATOM 1 CA GLY -3 15.486 4.371 -0.534 1.00 0.00 COOR>ATOM 2 HA1 GLY -3 14.561 4.740 -0.953 1.00 0.00 %READC-ERR: atom 72 ARG O not found in molecular structure %READC-ERR: still 2 missing coordinates (in selected subset) X-PLOR> X-PLOR> X-PLOR>delete select (resid -1 and name hd1) end SELRPN: 0 atoms have been selected out of 1215 XPLOR: current counts (number in parenthesis is maximum) NATOM= 1215(MAXA= 1600) NBOND= 1225(MAXB= 1600) NTHETA= 2224(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 595(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR>delete select (name ot*) end SELRPN: 2 atoms have been selected out of 1215 MAPIC: Atom numbers being modified XPLOR: current counts (number in parenthesis is maximum) NATOM= 1213(MAXA= 1600) NBOND= 1223(MAXB= 1600) NTHETA= 2221(MAXT= 3200) NGRP= 505(MAXGRP= 800) NPHI= 148(MAXP= 200) NIMPHI= 594(MAXIMP= 800) NDON= 0(MAXPAD= 100) NACC= 0(MAXPAD= 100) NNB= 576(MAXNB= 800) X-PLOR> X-PLOR>pmag PARAMAGNETIC> reset PARAMAGNETIC> nres 1000 NRES: total 0 restraints. PARAMAGNETIC> class atcun PARAMAGNETIC> ceiling atcun 3000.0 Setting ceiling for class ATCU to .300E+04 PARAMAGNETIC> omega atcun 500.0 Setting omegaH const for class ATCU to .314E+10 PARAMAGNETIC> force atcun 2.0 Setting force const for class ATCU to 2.000 PARAMAGNETIC> potential atcun harmonic Setting potential for class ATCU to HARMONIC PARAMAGNETIC> !@pmag_complete.tbl PARAMAGNETIC>assign (resid 3 and name HN) (resid 73 and name "CU+2") 110.400 16.000 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 5 and name HN) (resid 73 and name "CU+2") 7.645 0.485 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 6 and name HN) (resid 73 and name "CU+2") 2.764 0.688 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 7 and name HN) (resid 73 and name "CU+2") 1.546 0.230 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 13 and name HN) (resid 73 and name "CU+2") 4.104 0.603 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 14 and name HN) (resid 73 and name "CU+2") 10.925 0.537 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 15 and name HN) (resid 73 and name "CU+2") 41.217 1.103 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 23 and name HN) (resid 73 and name "CU+2") 4.829 0.844 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 25 and name HN) (resid 73 and name "CU+2") 6.582 0.293 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 26 and name HN) (resid 73 and name "CU+2") 10.108 0.512 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 27 and name HN) (resid 73 and name "CU+2") 4.532 0.331 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 28 and name HN) (resid 73 and name "CU+2") 4.564 0.510 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 29 and name HN) (resid 73 and name "CU+2") 8.397 0.357 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 30 and name HN) (resid 73 and name "CU+2") 6.297 0.480 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 31 and name HN) (resid 73 and name "CU+2") 2.612 0.303 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 32 and name HN) (resid 73 and name "CU+2") 3.286 0.301 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 33 and name HN) (resid 73 and name "CU+2") 3.656 0.257 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 34 and name HN) (resid 73 and name "CU+2") 1.979 0.265 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 35 and name HN) (resid 73 and name "CU+2") 1.105 0.408 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 39 and name HN) (resid 73 and name "CU+2") -0.012 0.239 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 40 and name HN) (resid 73 and name "CU+2") 0.282 0.213 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 41 and name HN) (resid 73 and name "CU+2") 0.293 0.243 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 42 and name HN) (resid 73 and name "CU+2") 0.411 0.328 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 43 and name HN) (resid 73 and name "CU+2") 1.295 0.346 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 44 and name HN) (resid 73 and name "CU+2") 1.726 0.364 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 45 and name HN) (resid 73 and name "CU+2") 1.592 0.420 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 47 and name HN) (resid 73 and name "CU+2") 0.709 0.416 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 48 and name HN) (resid 73 and name "CU+2") 0.966 0.226 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 49 and name HN) (resid 73 and name "CU+2") -0.223 0.203 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 50 and name HN) (resid 73 and name "CU+2") 0.989 0.285 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 51 and name HN) (resid 73 and name "CU+2") 1.466 0.417 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 52 and name HN) (resid 73 and name "CU+2") 0.652 0.300 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 54 and name HN) (resid 73 and name "CU+2") 2.014 0.248 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 55 and name HN) (resid 73 and name "CU+2") 3.762 0.383 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 56 and name HN) (resid 73 and name "CU+2") 17.983 0.839 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 57 and name HN) (resid 73 and name "CU+2") 20.430 0.552 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 58 and name HN) (resid 73 and name "CU+2") 7.072 0.293 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 59 and name HN) (resid 73 and name "CU+2") 4.722 0.572 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 60 and name HN) (resid 73 and name "CU+2") 4.806 0.299 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 61 and name HN) (resid 73 and name "CU+2") 9.491 0.354 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 62 and name HN) (resid 73 and name "CU+2") 14.477 0.518 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 63 and name HN) (resid 73 and name "CU+2") 139.000 20.000 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 64 and name HN) (resid 73 and name "CU+2") 84.765 4.668 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 65 and name HN) (resid 73 and name "CU+2") 25.237 0.646 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 66 and name HN) (resid 73 and name "CU+2") 6.178 0.309 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 67 and name HN) (resid 73 and name "CU+2") 5.924 0.549 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 69 and name HN) (resid 73 and name "CU+2") 2.430 0.548 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 70 and name HN) (resid 73 and name "CU+2") 1.026 0.549 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 71 and name HN) (resid 73 and name "CU+2") 0.453 0.295 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC>assign (resid 72 and name HN) (resid 73 and name "CU+2") 0.454 0.238 SELRPN: 1 atoms have been selected out of 1213 SELRPN: 1 atoms have been selected out of 1213 PARAMAGNETIC> PARAMAGNETIC> ratetype atcun R2 Setting rate type for class ATCU to R2 PARAMAGNETIC> tauc atcun 0.1 6.0 Setting tauc minimum for class ATCU to .100E+00 Setting tauc maximum for class ATCU to .600E+01 PARAMAGNETIC>end X-PLOR>pmag PARAMAGNETIC> print threshold 0.0 atcun CLASS ATCU tau-c approx from R2 is 2.386 ns tau-c exact from R2 is 2.438 ns The following have delta-R2 with error greater than the cutoff (calcDR2) (obsDR2) (deltaDR2) (errDR2) class ATCU 3 ILE HN 73 CU2 CU+2 109.254 110.400 1.146 16.000 5 VAL HN 73 CU2 CU+2 5.771 7.645 1.874 0.485 6 LYS HN 73 CU2 CU+2 2.072 2.764 0.692 0.688 7 THR HN 73 CU2 CU+2 0.841 1.546 0.705 0.230 13 ILE HN 73 CU2 CU+2 2.610 4.104 1.494 0.603 14 THR HN 73 CU2 CU+2 6.941 10.925 3.984 0.537 15 LEU HN 73 CU2 CU+2 41.221 41.217 0.004 1.103 23 ILE HN 73 CU2 CU+2 5.280 4.829 0.451 0.844 25 ASN HN 73 CU2 CU+2 6.463 6.582 0.119 0.293 26 VAL HN 73 CU2 CU+2 10.094 10.108 0.014 0.512 27 LYS HN 73 CU2 CU+2 4.615 4.532 0.083 0.331 28 ALA HN 73 CU2 CU+2 4.148 4.564 0.416 0.510 29 LYS HN 73 CU2 CU+2 7.399 8.397 0.998 0.357 30 ILE HN 73 CU2 CU+2 5.205 6.297 1.092 0.480 31 GLN HN 73 CU2 CU+2 2.338 2.612 0.274 0.303 32 ASP HN 73 CU2 CU+2 2.551 3.286 0.735 0.301 33 LYS HN 73 CU2 CU+2 2.969 3.656 0.687 0.257 34 GLU HN 73 CU2 CU+2 1.654 1.979 0.325 0.265 35 GLY HN 73 CU2 CU+2 1.029 1.105 0.076 0.408 39 ASP HN 73 CU2 CU+2 0.385 -0.012 0.397 0.239 40 GLN HN 73 CU2 CU+2 0.339 0.282 0.057 0.213 41 GLN HN 73 CU2 CU+2 0.460 0.293 0.167 0.243 42 ARG HN 73 CU2 CU+2 0.554 0.411 0.143 0.328 43 LEU HN 73 CU2 CU+2 0.914 1.295 0.381 0.346 44 ILE HN 73 CU2 CU+2 1.142 1.726 0.584 0.364 45 PHE HN 73 CU2 CU+2 1.101 1.592 0.491 0.420 47 GLY HN 73 CU2 CU+2 0.605 0.709 0.104 0.416 48 LYS HN 73 CU2 CU+2 0.677 0.966 0.289 0.226 49 GLN HN 73 CU2 CU+2 0.440 -0.223 0.663 0.203 50 LEU HN 73 CU2 CU+2 1.012 0.989 0.023 0.285 51 GLU HN 73 CU2 CU+2 1.240 1.466 0.226 0.417 52 ASP HN 73 CU2 CU+2 0.889 0.652 0.237 0.300 54 ARG HN 73 CU2 CU+2 1.803 2.014 0.211 0.248 55 THR HN 73 CU2 CU+2 4.980 3.762 1.218 0.383 56 LEU HN 73 CU2 CU+2 19.281 17.983 1.298 0.839 57 SER HN 73 CU2 CU+2 21.629 20.430 1.199 0.552 58 ASP HN 73 CU2 CU+2 8.726 7.072 1.654 0.293 59 TYR HN 73 CU2 CU+2 6.111 4.722 1.389 0.572 60 ASN HN 73 CU2 CU+2 7.237 4.806 2.431 0.299 61 ILE HN 73 CU2 CU+2 11.442 9.491 1.951 0.354 62 GLN HN 73 CU2 CU+2 18.247 14.477 3.770 0.518 63 LYS HN 73 CU2 CU+2 136.544 139.000 2.456 20.000 64 GLU HN 73 CU2 CU+2 88.212 84.765 3.447 4.668 65 SER HN 73 CU2 CU+2 26.890 25.237 1.653 0.646 66 THR HN 73 CU2 CU+2 4.930 6.178 1.248 0.309 67 LEU HN 73 CU2 CU+2 4.992 5.924 0.932 0.549 69 LEU HN 73 CU2 CU+2 0.941 2.430 1.489 0.548 70 VAL HN 73 CU2 CU+2 0.546 1.026 0.480 0.549 71 LEU HN 73 CU2 CU+2 0.233 0.453 0.220 0.295 72 ARG HN 73 CU2 CU+2 0.193 0.454 0.261 0.238 RMS diff. = 1.328, #(violat.> 0.00)= 50. of 50 paramagnetic restraints PARAMAGNETIC>end X-PLOR> X-PLOR>flags exclude * include bonds angles impr pmag end X-PLOR> X-PLOR>energy end --------------- cycle= 1 -------------------------------------------------- | Etotal =16578.409 grad(E)=435.127 E(BOND)=299.255 E(ANGL)=779.147 | | E(IMPR)=15464.746 E(PMAG)=35.262 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>pmag PARAMAGNETIC> potential atcun square Setting potential for class ATCU to SQUARE PARAMAGNETIC>end X-PLOR> X-PLOR>mini powell nstep=20 end POWELL: number of degrees of freedom= 3639 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =16559.443 grad(E)=435.136 E(BOND)=299.255 E(ANGL)=779.147 | | E(IMPR)=15464.746 E(PMAG)=16.296 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =16128.209 grad(E)=427.333 E(BOND)=298.080 E(ANGL)=777.040 | | E(IMPR)=15036.789 E(PMAG)=16.301 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =12657.623 grad(E)=346.419 E(BOND)=288.244 E(ANGL)=762.669 | | E(IMPR)=11590.363 E(PMAG)=16.347 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =6659.639 grad(E)=117.551 E(BOND)=298.601 E(ANGL)=824.337 | | E(IMPR)=5520.187 E(PMAG)=16.514 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =5716.535 grad(E)=85.987 E(BOND)=291.745 E(ANGL)=852.584 | | E(IMPR)=4555.493 E(PMAG)=16.714 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0001 ----------------------- | Etotal =4810.696 grad(E)=51.044 E(BOND)=544.585 E(ANGL)=1582.529 | | E(IMPR)=2666.340 E(PMAG)=17.242 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =4414.975 grad(E)=58.446 E(BOND)=444.316 E(ANGL)=1391.940 | | E(IMPR)=2560.413 E(PMAG)=18.306 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =4414.972 grad(E)=58.631 E(BOND)=444.166 E(ANGL)=1391.563 | | E(IMPR)=2560.933 E(PMAG)=18.311 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0001 ----------------------- | Etotal =3920.644 grad(E)=31.924 E(BOND)=409.275 E(ANGL)=1299.493 | | E(IMPR)=2191.240 E(PMAG)=20.637 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =3887.970 grad(E)=33.641 E(BOND)=429.068 E(ANGL)=1326.881 | | E(IMPR)=2110.361 E(PMAG)=21.661 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0001 ----------------------- | Etotal =3616.291 grad(E)=22.816 E(BOND)=330.814 E(ANGL)=1163.924 | | E(IMPR)=2098.212 E(PMAG)=23.341 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =3506.505 grad(E)=30.915 E(BOND)=270.962 E(ANGL)=1076.722 | | E(IMPR)=2133.173 E(PMAG)=25.647 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =3493.722 grad(E)=60.743 E(BOND)=265.682 E(ANGL)=982.190 | | E(IMPR)=2209.469 E(PMAG)=36.382 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =3327.998 grad(E)=27.971 E(BOND)=237.760 E(ANGL)=985.824 | | E(IMPR)=2073.840 E(PMAG)=30.574 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0001 ----------------------- | Etotal =3160.531 grad(E)=16.292 E(BOND)=242.692 E(ANGL)=1027.297 | | E(IMPR)=1855.393 E(PMAG)=35.149 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =3154.452 grad(E)=21.468 E(BOND)=259.470 E(ANGL)=1064.545 | | E(IMPR)=1793.167 E(PMAG)=37.269 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0001 ----------------------- | Etotal =3004.965 grad(E)=17.661 E(BOND)=213.550 E(ANGL)=940.906 | | E(IMPR)=1807.453 E(PMAG)=43.056 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0012 ----------------------- | Etotal =5469.741 grad(E)=111.416 E(BOND)=1240.801 E(ANGL)=1716.651 | | E(IMPR)=2360.060 E(PMAG)=152.230 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0002 ----------------------- | Etotal =2942.985 grad(E)=25.693 E(BOND)=207.553 E(ANGL)=841.477 | | E(IMPR)=1841.461 E(PMAG)=52.494 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =2877.989 grad(E)=40.478 E(BOND)=174.586 E(ANGL)=752.257 | | E(IMPR)=1876.123 E(PMAG)=75.023 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>pmag PARAMAGNETIC> print threshold 0.0 atcun CLASS ATCU tau-c approx from R2 is 3.078 ns tau-c exact from R2 is 3.118 ns The following have delta-R2 with error greater than the cutoff (calcDR2) (obsDR2) (deltaDR2) (errDR2) class ATCU 5 VAL HN 73 CU2 CU+2 6.655 7.645 0.505 0.485 7 THR HN 73 CU2 CU+2 1.010 1.546 0.306 0.230 13 ILE HN 73 CU2 CU+2 3.079 4.104 0.422 0.603 14 THR HN 73 CU2 CU+2 7.879 10.925 2.509 0.537 15 LEU HN 73 CU2 CU+2 44.205 41.217 1.885 1.103 23 ILE HN 73 CU2 CU+2 6.556 4.829 0.883 0.844 25 ASN HN 73 CU2 CU+2 8.033 6.582 1.158 0.293 26 VAL HN 73 CU2 CU+2 12.429 10.108 1.809 0.512 27 LYS HN 73 CU2 CU+2 5.745 4.532 0.882 0.331 28 ALA HN 73 CU2 CU+2 5.171 4.564 0.097 0.510 29 LYS HN 73 CU2 CU+2 9.038 8.397 0.284 0.357 31 GLN HN 73 CU2 CU+2 2.926 2.612 0.011 0.303 39 ASP HN 73 CU2 CU+2 0.486 -0.012 0.259 0.239 41 GLN HN 73 CU2 CU+2 0.566 0.293 0.030 0.243 49 GLN HN 73 CU2 CU+2 0.535 -0.223 0.555 0.203 52 ASP HN 73 CU2 CU+2 1.102 0.652 0.150 0.300 55 THR HN 73 CU2 CU+2 6.145 3.762 2.000 0.383 56 LEU HN 73 CU2 CU+2 23.551 17.983 4.729 0.839 57 SER HN 73 CU2 CU+2 26.274 20.430 5.292 0.552 58 ASP HN 73 CU2 CU+2 10.805 7.072 3.440 0.293 59 TYR HN 73 CU2 CU+2 7.394 4.722 2.100 0.572 60 ASN HN 73 CU2 CU+2 8.607 4.806 3.502 0.299 61 ILE HN 73 CU2 CU+2 13.456 9.491 3.611 0.354 62 GLN HN 73 CU2 CU+2 21.535 14.477 6.540 0.518 64 GLU HN 73 CU2 CU+2 91.374 84.765 1.941 4.668 65 SER HN 73 CU2 CU+2 31.118 25.237 5.235 0.646 66 THR HN 73 CU2 CU+2 5.585 6.178 0.284 0.309 69 LEU HN 73 CU2 CU+2 1.128 2.430 0.754 0.548 RMS diff. = 3.108, #(violat.> 0.00)= 28. of 50 paramagnetic restraints PARAMAGNETIC>end X-PLOR> X-PLOR>energy end --------------- cycle= 2 -------------------------------------------------- | Etotal =2877.989 grad(E)=40.478 E(BOND)=174.586 E(ANGL)=752.257 | | E(IMPR)=1876.123 E(PMAG)=75.023 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR> X-PLOR>pmag PARAMAGNETIC> potential atcun harmonic Setting potential for class ATCU to HARMONIC PARAMAGNETIC>end X-PLOR> X-PLOR>mini powell nstep=20 end POWELL: number of degrees of freedom= 3639 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =2996.171 grad(E)=43.428 E(BOND)=174.586 E(ANGL)=752.257 | | E(IMPR)=1876.123 E(PMAG)=193.206 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =2955.058 grad(E)=38.863 E(BOND)=171.424 E(ANGL)=750.877 | | E(IMPR)=1845.051 E(PMAG)=187.707 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =2794.645 grad(E)=21.510 E(BOND)=161.645 E(ANGL)=778.903 | | E(IMPR)=1707.047 E(PMAG)=147.051 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =2712.650 grad(E)=15.609 E(BOND)=156.260 E(ANGL)=790.378 | | E(IMPR)=1651.408 E(PMAG)=114.604 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0001 ----------------------- | Etotal =2648.803 grad(E)=16.976 E(BOND)=168.794 E(ANGL)=834.223 | | E(IMPR)=1565.585 E(PMAG)=80.201 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =2560.032 grad(E)=16.197 E(BOND)=146.770 E(ANGL)=794.031 | | E(IMPR)=1559.383 E(PMAG)=59.848 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =2559.989 grad(E)=15.856 E(BOND)=146.618 E(ANGL)=794.331 | | E(IMPR)=1558.892 E(PMAG)=60.149 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =2492.146 grad(E)=18.960 E(BOND)=147.264 E(ANGL)=776.295 | | E(IMPR)=1527.751 E(PMAG)=40.837 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =2490.996 grad(E)=16.726 E(BOND)=145.037 E(ANGL)=776.642 | | E(IMPR)=1526.781 E(PMAG)=42.536 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =2411.926 grad(E)=14.182 E(BOND)=143.242 E(ANGL)=692.944 | | E(IMPR)=1542.286 E(PMAG)=33.453 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =2410.329 grad(E)=16.297 E(BOND)=145.287 E(ANGL)=683.208 | | E(IMPR)=1549.067 E(PMAG)=32.767 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0002 ----------------------- | Etotal =2341.477 grad(E)=18.985 E(BOND)=156.200 E(ANGL)=662.343 | | E(IMPR)=1491.838 E(PMAG)=31.097 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =2340.804 grad(E)=17.243 E(BOND)=153.841 E(ANGL)=662.538 | | E(IMPR)=1493.332 E(PMAG)=31.092 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =2256.023 grad(E)=13.235 E(BOND)=144.646 E(ANGL)=591.328 | | E(IMPR)=1487.690 E(PMAG)=32.359 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =2251.897 grad(E)=16.049 E(BOND)=146.826 E(ANGL)=579.807 | | E(IMPR)=1491.819 E(PMAG)=33.446 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0002 ----------------------- | Etotal =2159.963 grad(E)=14.110 E(BOND)=154.726 E(ANGL)=554.794 | | E(IMPR)=1414.177 E(PMAG)=36.265 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =2156.116 grad(E)=16.991 E(BOND)=162.057 E(ANGL)=554.625 | | E(IMPR)=1402.270 E(PMAG)=37.165 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =2048.985 grad(E)=16.268 E(BOND)=183.582 E(ANGL)=536.592 | | E(IMPR)=1290.263 E(PMAG)=38.548 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =2047.507 grad(E)=18.097 E(BOND)=189.684 E(ANGL)=537.546 | | E(IMPR)=1281.342 E(PMAG)=38.935 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0002 ----------------------- | Etotal =1929.634 grad(E)=16.916 E(BOND)=158.262 E(ANGL)=513.536 | | E(IMPR)=1218.502 E(PMAG)=39.335 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>pmag PARAMAGNETIC> print threshold 0.0 atcun CLASS ATCU tau-c approx from R2 is 1.954 ns tau-c exact from R2 is 2.016 ns The following have delta-R2 with error greater than the cutoff (calcDR2) (obsDR2) (deltaDR2) (errDR2) class ATCU 3 ILE HN 73 CU2 CU+2 109.630 110.400 0.770 16.000 5 VAL HN 73 CU2 CU+2 5.102 7.645 2.543 0.485 6 LYS HN 73 CU2 CU+2 1.829 2.764 0.935 0.688 7 THR HN 73 CU2 CU+2 0.732 1.546 0.814 0.230 13 ILE HN 73 CU2 CU+2 2.308 4.104 1.796 0.603 14 THR HN 73 CU2 CU+2 6.046 10.925 4.879 0.537 15 LEU HN 73 CU2 CU+2 37.825 41.217 3.392 1.103 23 ILE HN 73 CU2 CU+2 4.427 4.829 0.402 0.844 25 ASN HN 73 CU2 CU+2 5.396 6.582 1.186 0.293 26 VAL HN 73 CU2 CU+2 8.581 10.108 1.527 0.512 27 LYS HN 73 CU2 CU+2 3.919 4.532 0.613 0.331 28 ALA HN 73 CU2 CU+2 3.480 4.564 1.084 0.510 29 LYS HN 73 CU2 CU+2 6.242 8.397 2.155 0.357 30 ILE HN 73 CU2 CU+2 4.450 6.297 1.847 0.480 31 GLN HN 73 CU2 CU+2 1.976 2.612 0.636 0.303 32 ASP HN 73 CU2 CU+2 2.170 3.286 1.116 0.301 33 LYS HN 73 CU2 CU+2 2.510 3.656 1.146 0.257 34 GLU HN 73 CU2 CU+2 1.419 1.979 0.560 0.265 35 GLY HN 73 CU2 CU+2 0.881 1.105 0.224 0.408 39 ASP HN 73 CU2 CU+2 0.321 -0.012 0.333 0.239 40 GLN HN 73 CU2 CU+2 0.287 0.282 0.005 0.213 41 GLN HN 73 CU2 CU+2 0.391 0.293 0.098 0.243 42 ARG HN 73 CU2 CU+2 0.466 0.411 0.055 0.328 43 LEU HN 73 CU2 CU+2 0.790 1.295 0.505 0.346 44 ILE HN 73 CU2 CU+2 0.999 1.726 0.727 0.364 45 PHE HN 73 CU2 CU+2 0.953 1.592 0.639 0.420 47 GLY HN 73 CU2 CU+2 0.528 0.709 0.181 0.416 48 LYS HN 73 CU2 CU+2 0.592 0.966 0.374 0.226 49 GLN HN 73 CU2 CU+2 0.373 -0.223 0.596 0.203 50 LEU HN 73 CU2 CU+2 0.890 0.989 0.099 0.285 51 GLU HN 73 CU2 CU+2 1.066 1.466 0.400 0.417 52 ASP HN 73 CU2 CU+2 0.741 0.652 0.089 0.300 54 ARG HN 73 CU2 CU+2 1.483 2.014 0.531 0.248 55 THR HN 73 CU2 CU+2 4.226 3.762 0.464 0.383 56 LEU HN 73 CU2 CU+2 17.275 17.983 0.708 0.839 57 SER HN 73 CU2 CU+2 18.980 20.430 1.450 0.552 58 ASP HN 73 CU2 CU+2 7.486 7.072 0.414 0.293 59 TYR HN 73 CU2 CU+2 5.363 4.722 0.641 0.572 60 ASN HN 73 CU2 CU+2 6.404 4.806 1.598 0.299 61 ILE HN 73 CU2 CU+2 10.328 9.491 0.837 0.354 62 GLN HN 73 CU2 CU+2 17.589 14.477 3.112 0.518 63 LYS HN 73 CU2 CU+2 139.363 139.000 0.363 20.000 64 GLU HN 73 CU2 CU+2 87.137 84.765 2.372 4.668 65 SER HN 73 CU2 CU+2 26.637 25.237 1.400 0.646 66 THR HN 73 CU2 CU+2 4.406 6.178 1.772 0.309 67 LEU HN 73 CU2 CU+2 4.567 5.924 1.357 0.549 69 LEU HN 73 CU2 CU+2 0.827 2.430 1.603 0.548 70 VAL HN 73 CU2 CU+2 0.470 1.026 0.556 0.549 71 LEU HN 73 CU2 CU+2 0.199 0.453 0.254 0.295 72 ARG HN 73 CU2 CU+2 0.165 0.454 0.289 0.238 RMS diff. = 1.402, #(violat.> 0.00)= 50. of 50 paramagnetic restraints PARAMAGNETIC>end X-PLOR> X-PLOR> X-PLOR>stop HEAP: maximum use= 1357778 current use= 1266242 X-PLOR: total CPU time= 0.3100 s X-PLOR: entry time at 12:10:14 09-Mar-05 X-PLOR: exit time at 12:10:14 09-Mar-05