Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. ##sourcing /farm/software/bin/cshrc.all from Linux n014.bw03.cabm.rutgers.edu 2.6.23.1-21.fc7 #1 SMP Thu Nov 1 20:28:15 EDT 2007 x86_64 x86_64 x86_64 GNU/Linux. ##DISPLAY not set. ##running Linux LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University ]2;n014.bw03.cabm.rutgers.edu:/farm/data/gliu/projects/HR4653B/cyana/calc30aanoeabs.peaks cycle1.ovw nnoeabs1.peaks protein0601.prot ssa.cya aronoe.peaks cycle1.pdb nnoeabs.peaks proteino1.prot submit_cyana* atomsw.cya* cycle1.upl Nnoe.peaks protein.prot talos.aco autorun.cya* getpeak noec.prot protein.seq talos.tab cnoeabs.peaks init.cya* noec_sw.prot prot.sed test Cnoe.peaks keep.awk* noe.seq simnoe3.peaks test.bmrb cyanalog keepC peak.sed simnoe.peaks upl_c2d.cya* cycle0.upl keepN protein0521.prot simnoeunfold.peaks upl_d2c.cya* cycle1.noa logfile.txt protein0525.prot splitpeak* ___________________________________________________________________ CYANA 3.0 (gfortran-openmpi) Copyright (c) 2002-08 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. ======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE GLY 2 H QA HIS 3 H HA QB HD2 HE1 HIS 4 H HA QB HD2 HE1 HIS 5 H HA QB HD2 HE1 HIS 6 H HA QB HD2 HE1 HIS 7 H HA QB HD2 HE1 HIS 8 H HA QB HD2 HE1 SER 9 H HA QB HIS 10 H HA QB HD2 HE1 MET 11 H QE ARG 82 HG3 HD3 LYS 83 HG3 QD QE LYS 85 QD QE GLN 91 QG 55 missing chemical shifts, completeness 89.5%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. Atom Shift Dev Mean +/- Minimum Maximum 0 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 772 0.000 0.000 0.176 0.006 1 0.030 2 1102 0.000 0.000 0.001 0.000 0 0.030 3 1102 0.000 0.000 0.001 0.000 0 0.400 Atom Residue Shift Median Deviation Peaks HA LYS 73 4.177 4.185 0.176 3 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 5987 1 -0.176 HA LYS 73 1 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2650 0.000 0.000 0.013 0.001 0 0.030 2 3942 0.000 0.000 0.008 0.001 0 0.030 3 3942 0.000 0.000 0.124 0.008 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. ------------------------------------------------------------ Peak list : anoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 34 -0.001 -0.003 0.018 0.006 0 0.030 2 149 0.000 0.000 0.004 0.001 0 0.030 3 149 0.000 -0.001 0.169 0.027 0 0.400 Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. Peak Dim Deviation Atom Residue 0 deviations larger than tolerance. CB CG CB-CG Ptrans Pcis Result PRO 14: 31.85 27.14 4.71 0.999 0.001 trans PRO 34: 30.55 26.58 3.97 1.000 0.000 trans PRO 36: 32.41 27.61 4.81 0.999 0.001 trans PRO 44: 32.30 27.95 4.35 1.000 0.000 trans PRO 56: 29.60 27.30 2.30 1.000 0.000 trans =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. 1102 of 1102 peaks, 1102 of 1102 assignments selected. Volume of 1102 peaks set. Calibration constant for peak list 1: 1.70E+07 Upper limit set for 1102 peaks. Distance bounds: All : 1102 100.0% Intraresidue, |i-j|=0 : 436 39.6% Sequential, |i-j|=1 : 326 29.6% Short-range, |i-j|<=1 : 762 69.1% Medium-range, 1<|i-j|<5: 10 0.9% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 120 10.9% Limit 3.00-3.99 A : 471 42.7% Limit 4.00-4.99 A : 380 34.5% Limit 5.00-5.99 A : 126 11.4% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. 3945 of 5047 peaks, 3945 of 5047 assignments selected. Volume of 3945 peaks set. Calibration constant for peak list 2: 2.17E+07 Upper limit set for 3945 peaks. Distance bounds: All : 3945 100.0% Intraresidue, |i-j|=0 : 2409 61.1% Sequential, |i-j|=1 : 212 5.4% Short-range, |i-j|<=1 : 2621 66.4% Medium-range, 1<|i-j|<5: 29 0.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 840 21.3% Limit 3.00-3.99 A : 1385 35.1% Limit 4.00-4.99 A : 1166 29.6% Limit 5.00-5.99 A : 510 12.9% Limit 6.00- A : 42 1.1% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. 150 of 5197 peaks, 150 of 5197 assignments selected. Volume of 150 peaks set. Calibration constant for peak list 3: 6.82E+06 Upper limit set for 150 peaks. Distance bounds: All : 150 100.0% Intraresidue, |i-j|=0 : 34 22.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 34 22.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 26 17.3% Limit 3.00-3.99 A : 55 36.7% Limit 4.00-4.99 A : 64 42.7% Limit 5.00-5.99 A : 4 2.7% Limit 6.00- A : 0 0.0% 5197 of 5197 peaks, 5197 of 5197 assignments selected. 17 of 5197 peaks, 17 of 5197 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5197 peaks, 5180 of 5197 assignments selected. Distance restraint file "cycle1.upl" read, 2606 upper limits, 11443 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5954 upper limits, 5954 assignments. 4544 upper limits added, 69/16 at lower/upper bound, average 4.05 A. 1412 duplicate distance restraints deleted. 942 of 3132 distance restraints, 1591 of 6116 assignments selected. 942 restraints: 2 unchanged, 940 combined, 0 deleted. 3132 of 3132 distance restraints, 7703 of 7703 assignments selected. 841 distance restraints deleted. Distance restraint file "cycle2.upl" written, 2291 upper limits, 6105 assignments. Distance bounds: All : 2291 100.0% Intraresidue, |i-j|=0 : 540 23.6% Sequential, |i-j|=1 : 582 25.4% Short-range, |i-j|<=1 : 1122 49.0% Medium-range, 1<|i-j|<5: 665 29.0% Long-range, |i-j|>=5 : 504 22.0% Limit -2.99 A : 85 3.7% Limit 3.00-3.99 A : 1046 45.7% Limit 4.00-4.99 A : 949 41.4% Limit 5.00-5.99 A : 201 8.8% Limit 6.00- A : 8 0.3% Ramachandran angle restraints for 77 residues added. Rotamer angle restraints for 139 residues added. Angle restraint file "cycle.aco" written, 1495 restraints for 293 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Distance restraint file "cycle2.upl" read, 2291 upper limits, 6105 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 1 stereospecific assignment added. 2 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1495 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 8.17023. Structure annealed in 17 s, f = 7.49220. Structure annealed in 17 s, f = 7.77390. Structure annealed in 17 s, f = 7.34297. Structure annealed in 17 s, f = 7.54657. Structure annealed in 17 s, f = 7.31145. Structure annealed in 17 s, f = 7.44172. Structure annealed in 17 s, f = 7.59286. Structure annealed in 17 s, f = 7.84255. Structure annealed in 17 s, f = 7.78185. Structure annealed in 17 s, f = 8.17357. Structure annealed in 17 s, f = 7.73838. Structure annealed in 17 s, f = 8.88443. Structure annealed in 17 s, f = 8.61592. Structure annealed in 17 s, f = 16.2414. Structure annealed in 17 s, f = 7.32688. Structure annealed in 17 s, f = 8.31193. Structure annealed in 17 s, f = 14.7813. Structure annealed in 17 s, f = 16.7908. Structure annealed in 17 s, f = 9.36444. Structure annealed in 17 s, f = 14.7937. Structure annealed in 17 s, f = 7.49464. Structure annealed in 17 s, f = 7.95137. Structure annealed in 17 s, f = 8.20946. Structure annealed in 17 s, f = 8.49782. Structure annealed in 17 s, f = 16.7972. Structure annealed in 18 s, f = 16.0112. Structure annealed in 17 s, f = 7.77085. Structure annealed in 17 s, f = 8.30261. Structure annealed in 17 s, f = 7.67627. Structure annealed in 17 s, f = 8.29933. Structure annealed in 17 s, f = 7.42307. Structure annealed in 17 s, f = 8.43748. Structure annealed in 17 s, f = 7.78985. Structure annealed in 17 s, f = 7.43823. Structure annealed in 17 s, f = 8.17024. Structure annealed in 17 s, f = 7.93103. Structure annealed in 17 s, f = 8.56604. Structure annealed in 17 s, f = 8.85823. Structure annealed in 17 s, f = 7.26472. Structure annealed in 17 s, f = 8.46030. Structure annealed in 17 s, f = 7.94901. Structure annealed in 17 s, f = 7.79671. Structure annealed in 17 s, f = 8.11883. Structure annealed in 17 s, f = 8.10137. Structure annealed in 17 s, f = 17.3547. Structure annealed in 17 s, f = 8.92602. Structure annealed in 17 s, f = 8.08677. Structure annealed in 17 s, f = 7.75464. Structure annealed in 17 s, f = 8.38696. Structure annealed in 17 s, f = 7.89288. Structure annealed in 17 s, f = 8.13535. Structure annealed in 17 s, f = 8.74961. Structure annealed in 17 s, f = 9.54889. Structure annealed in 17 s, f = 8.25545. Structure annealed in 17 s, f = 8.29420. Structure annealed in 17 s, f = 7.72637. Structure annealed in 17 s, f = 7.73687. Structure annealed in 17 s, f = 8.30133. Structure annealed in 17 s, f = 8.89208. Structure annealed in 17 s, f = 7.62074. Structure annealed in 17 s, f = 7.39188. Structure annealed in 17 s, f = 9.21877. Structure annealed in 17 s, f = 15.4214. Structure annealed in 17 s, f = 7.37741. Structure annealed in 17 s, f = 14.7664. Structure annealed in 17 s, f = 7.62833. Structure annealed in 17 s, f = 8.50186. Structure annealed in 17 s, f = 7.51072. Structure annealed in 17 s, f = 18.4106. Structure annealed in 17 s, f = 7.47078. Structure annealed in 17 s, f = 7.28295. Structure annealed in 17 s, f = 7.66985. Structure annealed in 17 s, f = 8.00004. Structure annealed in 17 s, f = 8.29105. Structure annealed in 17 s, f = 7.87946. Structure annealed in 17 s, f = 16.3088. Structure annealed in 17 s, f = 8.42173. Structure annealed in 17 s, f = 7.95881. Structure annealed in 17 s, f = 7.80962. Structure annealed in 17 s, f = 8.52464. Structure annealed in 17 s, f = 8.35666. Structure annealed in 17 s, f = 8.94775. Structure annealed in 17 s, f = 9.98367. Structure annealed in 17 s, f = 7.91553. Structure annealed in 17 s, f = 7.91046. Structure annealed in 17 s, f = 16.2941. Structure annealed in 17 s, f = 9.42696. Structure annealed in 17 s, f = 7.70345. Structure annealed in 17 s, f = 8.50564. Structure annealed in 17 s, f = 7.53917. Structure annealed in 17 s, f = 8.27589. Structure annealed in 17 s, f = 7.80085. Structure annealed in 17 s, f = 7.76850. Structure annealed in 17 s, f = 8.07781. Structure annealed in 17 s, f = 8.64596. Structure annealed in 17 s, f = 8.71007. Structure annealed in 17 s, f = 7.35339. Structure annealed in 17 s, f = 8.86067. Structure annealed in 17 s, f = 9.02787. 100 structures finished in 83 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 7.26 118 0.0210 0.91 4 7.1 0.32 0 0.6316 4.56 2 7.28 121 0.0210 0.90 5 6.9 0.36 0 0.4066 3.41 3 7.31 116 0.0209 0.91 6 7.6 0.31 0 0.3526 2.55 4 7.33 143 0.0208 0.87 5 7.7 0.36 0 0.4980 4.00 5 7.34 141 0.0201 0.92 6 8.5 0.36 1 0.7124 5.74 6 7.35 134 0.0211 0.90 5 6.7 0.36 0 0.4552 3.46 7 7.38 118 0.0207 0.90 7 7.7 0.38 0 0.4676 3.14 8 7.39 130 0.0210 0.92 6 7.2 0.37 0 0.4624 3.00 9 7.42 132 0.0203 0.99 6 8.4 0.36 0 0.5981 4.05 10 7.44 122 0.0208 0.83 5 7.5 0.37 0 0.5188 4.30 11 7.44 129 0.0209 0.93 5 7.9 0.37 1 0.6770 5.28 12 7.47 125 0.0205 0.89 7 8.3 0.36 0 0.5988 4.29 13 7.49 130 0.0211 0.91 4 7.9 0.31 0 0.3855 3.16 14 7.49 123 0.0208 0.89 7 7.4 0.36 1 0.9802 6.41 15 7.51 119 0.0208 0.93 4 7.5 0.38 0 0.6288 3.53 16 7.54 126 0.0207 0.88 6 8.0 0.36 1 0.7236 5.96 17 7.55 130 0.0208 0.92 6 8.1 0.35 0 0.5492 4.51 18 7.59 123 0.0208 0.92 7 7.6 0.35 2 1.0432 6.97 19 7.62 136 0.0205 0.92 6 8.6 0.38 1 0.9235 7.61 20 7.63 130 0.0214 0.93 4 7.3 0.36 0 0.2000 1.38 Ave 7.44 127 0.0208 0.91 6 7.7 0.36 0 0.5907 4.37 +/- 0.11 7 0.0003 0.03 1 0.5 0.02 1 0.2075 1.52 Min 7.26 116 0.0201 0.83 4 6.7 0.31 0 0.2000 1.38 Max 7.63 143 0.0214 0.99 7 8.6 0.38 2 1.0432 7.61 Cut 0.02 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 98 s =================== NOE assignment cycle 3 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. 1102 of 1102 peaks, 1102 of 1102 assignments selected. Volume of 1102 peaks set. Calibration constant for peak list 1: 1.70E+07 Upper limit set for 1102 peaks. Distance bounds: All : 1102 100.0% Intraresidue, |i-j|=0 : 436 39.6% Sequential, |i-j|=1 : 326 29.6% Short-range, |i-j|<=1 : 762 69.1% Medium-range, 1<|i-j|<5: 10 0.9% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 120 10.9% Limit 3.00-3.99 A : 471 42.7% Limit 4.00-4.99 A : 380 34.5% Limit 5.00-5.99 A : 126 11.4% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. 3945 of 5047 peaks, 3945 of 5047 assignments selected. Volume of 3945 peaks set. Calibration constant for peak list 2: 2.17E+07 Upper limit set for 3945 peaks. Distance bounds: All : 3945 100.0% Intraresidue, |i-j|=0 : 2409 61.1% Sequential, |i-j|=1 : 212 5.4% Short-range, |i-j|<=1 : 2621 66.4% Medium-range, 1<|i-j|<5: 29 0.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 840 21.3% Limit 3.00-3.99 A : 1385 35.1% Limit 4.00-4.99 A : 1166 29.6% Limit 5.00-5.99 A : 510 12.9% Limit 6.00- A : 42 1.1% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. 150 of 5197 peaks, 150 of 5197 assignments selected. Volume of 150 peaks set. Calibration constant for peak list 3: 6.82E+06 Upper limit set for 150 peaks. Distance bounds: All : 150 100.0% Intraresidue, |i-j|=0 : 34 22.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 34 22.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 26 17.3% Limit 3.00-3.99 A : 55 36.7% Limit 4.00-4.99 A : 64 42.7% Limit 5.00-5.99 A : 4 2.7% Limit 6.00- A : 0 0.0% 5197 of 5197 peaks, 5197 of 5197 assignments selected. 17 of 5197 peaks, 17 of 5197 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5197 peaks, 5180 of 5197 assignments selected. Distance restraint file "cycle2.upl" read, 2291 upper limits, 6105 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5954 upper limits, 5954 assignments. 4515 upper limits added, 69/16 at lower/upper bound, average 4.05 A. 1557 duplicate distance restraints deleted. 789 distance restraints deleted. Distance restraint file "cycle3.upl" written, 2169 upper limits, 3828 assignments. Distance bounds: All : 2169 100.0% Intraresidue, |i-j|=0 : 534 24.6% Sequential, |i-j|=1 : 571 26.3% Short-range, |i-j|<=1 : 1105 50.9% Medium-range, 1<|i-j|<5: 606 27.9% Long-range, |i-j|>=5 : 458 21.1% Limit -2.99 A : 77 3.6% Limit 3.00-3.99 A : 723 33.3% Limit 4.00-4.99 A : 892 41.1% Limit 5.00-5.99 A : 450 20.7% Limit 6.00- A : 24 1.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Distance restraint file "cycle3.upl" read, 2169 upper limits, 3828 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 1 stereospecific assignment added. 2 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1495 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 14 s, f = 15.3667. Structure annealed in 14 s, f = 14.6374. Structure annealed in 14 s, f = 16.0508. Structure annealed in 14 s, f = 21.2363. Structure annealed in 14 s, f = 16.7390. Structure annealed in 14 s, f = 15.9996. Structure annealed in 14 s, f = 16.1432. Structure annealed in 14 s, f = 16.0065. Structure annealed in 14 s, f = 23.5387. Structure annealed in 14 s, f = 21.1192. Structure annealed in 14 s, f = 17.3882. Structure annealed in 14 s, f = 15.5900. Structure annealed in 14 s, f = 16.5220. Structure annealed in 14 s, f = 16.2894. Structure annealed in 15 s, f = 73.8201. Structure annealed in 14 s, f = 14.8336. Structure annealed in 14 s, f = 22.3823. Structure annealed in 14 s, f = 16.7111. Structure annealed in 14 s, f = 16.0844. Structure annealed in 14 s, f = 22.5796. Structure annealed in 14 s, f = 35.4158. Structure annealed in 14 s, f = 17.0639. Structure annealed in 14 s, f = 16.2927. Structure annealed in 14 s, f = 16.9697. Structure annealed in 14 s, f = 17.3587. Structure annealed in 14 s, f = 16.2942. Structure annealed in 14 s, f = 15.7398. Structure annealed in 14 s, f = 15.1885. Structure annealed in 14 s, f = 17.6287. Structure annealed in 14 s, f = 16.5917. Structure annealed in 14 s, f = 15.5890. Structure annealed in 14 s, f = 15.1489. Structure annealed in 14 s, f = 17.5997. Structure annealed in 14 s, f = 15.5873. Structure annealed in 14 s, f = 14.3725. Structure annealed in 14 s, f = 16.3145. Structure annealed in 14 s, f = 15.1898. Structure annealed in 15 s, f = 18.3044. Structure annealed in 14 s, f = 15.5192. Structure annealed in 14 s, f = 15.0068. Structure annealed in 14 s, f = 16.4137. Structure annealed in 14 s, f = 15.7418. Structure annealed in 14 s, f = 17.0663. Structure annealed in 14 s, f = 15.9626. Structure annealed in 14 s, f = 15.0812. Structure annealed in 14 s, f = 15.3827. Structure annealed in 14 s, f = 16.4653. Structure annealed in 14 s, f = 16.8557. Structure annealed in 14 s, f = 15.8907. Structure annealed in 14 s, f = 14.9279. Structure annealed in 14 s, f = 16.3932. Structure annealed in 14 s, f = 15.3438. Structure annealed in 14 s, f = 16.2030. Structure annealed in 14 s, f = 18.1696. Structure annealed in 14 s, f = 19.0479. Structure annealed in 14 s, f = 16.7087. Structure annealed in 14 s, f = 42.5492. Structure annealed in 14 s, f = 16.1259. Structure annealed in 14 s, f = 16.1797. Structure annealed in 14 s, f = 16.3743. Structure annealed in 14 s, f = 15.5958. Structure annealed in 14 s, f = 16.2952. Structure annealed in 14 s, f = 17.7824. Structure annealed in 14 s, f = 22.1861. Structure annealed in 14 s, f = 14.4448. Structure annealed in 14 s, f = 16.6595. Structure annealed in 14 s, f = 17.4405. Structure annealed in 14 s, f = 16.2524. Structure annealed in 14 s, f = 16.5399. Structure annealed in 14 s, f = 17.3747. Structure annealed in 14 s, f = 16.4516. Structure annealed in 14 s, f = 22.3970. Structure annealed in 14 s, f = 22.4656. Structure annealed in 14 s, f = 15.6405. Structure annealed in 14 s, f = 17.0502. Structure annealed in 14 s, f = 18.0250. Structure annealed in 14 s, f = 18.4388. Structure annealed in 14 s, f = 26.4995. Structure annealed in 14 s, f = 16.3599. Structure annealed in 14 s, f = 14.9281. Structure annealed in 14 s, f = 16.8134. Structure annealed in 14 s, f = 14.6124. Structure annealed in 14 s, f = 15.5219. Structure annealed in 14 s, f = 17.3529. Structure annealed in 14 s, f = 15.6123. Structure annealed in 14 s, f = 17.8495. Structure annealed in 14 s, f = 16.8454. Structure annealed in 14 s, f = 19.3216. Structure annealed in 14 s, f = 15.3328. Structure annealed in 14 s, f = 15.2549. Structure annealed in 14 s, f = 15.0823. Structure annealed in 14 s, f = 16.2577. Structure annealed in 14 s, f = 16.8860. Structure annealed in 14 s, f = 20.7433. Structure annealed in 14 s, f = 15.9618. Structure annealed in 14 s, f = 17.2523. Structure annealed in 14 s, f = 16.2731. Structure annealed in 14 s, f = 15.6422. Structure annealed in 14 s, f = 16.3272. Structure annealed in 14 s, f = 15.6256. 100 structures finished in 32 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 14.37 200 0.0401 0.95 7 9.7 0.38 0 0.3520 2.55 2 14.44 183 0.0403 0.99 5 9.9 0.38 0 0.5204 3.06 3 14.61 185 0.0408 0.93 6 8.9 0.37 0 0.4177 3.38 4 14.64 192 0.0405 0.93 7 9.6 0.38 0 0.3844 2.41 5 14.83 196 0.0404 1.04 8 11.2 0.38 0 0.3009 2.19 6 14.93 190 0.0411 0.91 7 9.8 0.38 0 0.4696 3.58 7 14.93 189 0.0408 1.06 7 9.8 0.37 0 0.2769 1.84 8 15.01 195 0.0407 0.94 7 10.3 0.37 0 0.3722 2.73 9 15.08 189 0.0412 1.03 7 10.4 0.37 0 0.3972 2.85 10 15.08 203 0.0408 0.96 8 10.5 0.38 0 0.3188 2.33 11 15.15 182 0.0413 1.02 5 9.5 0.32 1 0.9971 8.67 12 15.19 197 0.0413 0.96 8 9.2 0.37 1 0.8238 7.06 13 15.19 191 0.0409 0.93 10 9.9 0.36 0 0.4859 2.62 14 15.25 193 0.0402 0.92 8 11.6 0.37 1 1.1545 10.01 15 15.33 195 0.0412 0.96 7 10.7 0.38 0 0.3719 2.12 16 15.34 180 0.0415 1.01 7 9.5 0.29 1 0.8967 7.59 17 15.37 186 0.0408 0.98 7 11.3 0.37 0 0.3882 2.15 18 15.38 196 0.0414 1.03 6 9.7 0.34 1 0.9786 8.30 19 15.52 184 0.0413 1.00 10 10.9 0.37 0 0.4130 2.51 20 15.52 193 0.0415 1.03 7 10.8 0.37 0 0.3702 2.01 Ave 15.06 191 0.0409 0.98 7 10.2 0.36 0 0.5345 4.00 +/- 0.33 6 0.0004 0.04 1 0.7 0.02 0 0.2635 2.58 Min 14.37 180 0.0401 0.91 5 8.9 0.29 0 0.2769 1.84 Max 15.52 203 0.0415 1.06 10 11.6 0.38 1 1.1545 10.01 Cut 0.02 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 44 s =================== NOE assignment cycle 4 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. 1102 of 1102 peaks, 1102 of 1102 assignments selected. Volume of 1102 peaks set. Calibration constant for peak list 1: 1.70E+07 Upper limit set for 1102 peaks. Distance bounds: All : 1102 100.0% Intraresidue, |i-j|=0 : 436 39.6% Sequential, |i-j|=1 : 326 29.6% Short-range, |i-j|<=1 : 762 69.1% Medium-range, 1<|i-j|<5: 10 0.9% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 120 10.9% Limit 3.00-3.99 A : 471 42.7% Limit 4.00-4.99 A : 380 34.5% Limit 5.00-5.99 A : 126 11.4% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. 3945 of 5047 peaks, 3945 of 5047 assignments selected. Volume of 3945 peaks set. Calibration constant for peak list 2: 2.17E+07 Upper limit set for 3945 peaks. Distance bounds: All : 3945 100.0% Intraresidue, |i-j|=0 : 2409 61.1% Sequential, |i-j|=1 : 212 5.4% Short-range, |i-j|<=1 : 2621 66.4% Medium-range, 1<|i-j|<5: 29 0.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 840 21.3% Limit 3.00-3.99 A : 1385 35.1% Limit 4.00-4.99 A : 1166 29.6% Limit 5.00-5.99 A : 510 12.9% Limit 6.00- A : 42 1.1% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. 150 of 5197 peaks, 150 of 5197 assignments selected. Volume of 150 peaks set. Calibration constant for peak list 3: 6.82E+06 Upper limit set for 150 peaks. Distance bounds: All : 150 100.0% Intraresidue, |i-j|=0 : 34 22.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 34 22.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 26 17.3% Limit 3.00-3.99 A : 55 36.7% Limit 4.00-4.99 A : 64 42.7% Limit 5.00-5.99 A : 4 2.7% Limit 6.00- A : 0 0.0% 5197 of 5197 peaks, 5197 of 5197 assignments selected. 17 of 5197 peaks, 17 of 5197 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5197 peaks, 5180 of 5197 assignments selected. Distance restraint file "cycle3.upl" read, 2169 upper limits, 3828 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5954 upper limits, 5954 assignments. 4531 upper limits added, 67/23 at lower/upper bound, average 4.11 A. 1641 duplicate distance restraints deleted. 773 distance restraints deleted. Distance restraint file "cycle4.upl" written, 2117 upper limits, 3648 assignments. Distance bounds: All : 2117 100.0% Intraresidue, |i-j|=0 : 528 24.9% Sequential, |i-j|=1 : 542 25.6% Short-range, |i-j|<=1 : 1070 50.5% Medium-range, 1<|i-j|<5: 595 28.1% Long-range, |i-j|>=5 : 452 21.4% Limit -2.99 A : 66 3.1% Limit 3.00-3.99 A : 639 30.2% Limit 4.00-4.99 A : 850 40.2% Limit 5.00-5.99 A : 514 24.3% Limit 6.00- A : 45 2.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Distance restraint file "cycle4.upl" read, 2117 upper limits, 3648 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 1 stereospecific assignment added. 2 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1495 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 14 s, f = 1.54127. Structure annealed in 13 s, f = 1.84117. Structure annealed in 13 s, f = 1.77735. Structure annealed in 13 s, f = 5.91090. Structure annealed in 14 s, f = 1.30960. Structure annealed in 13 s, f = 1.39892. Structure annealed in 14 s, f = 1.34166. Structure annealed in 14 s, f = 0.649311. Structure annealed in 13 s, f = 0.829156. Structure annealed in 14 s, f = 1.14665. Structure annealed in 14 s, f = 0.934505. Structure annealed in 14 s, f = 1.80303. Structure annealed in 13 s, f = 1.44218. Structure annealed in 13 s, f = 2.38949. Structure annealed in 13 s, f = 1.72345. Structure annealed in 13 s, f = 1.16188. Structure annealed in 14 s, f = 1.15776. Structure annealed in 14 s, f = 1.12065. Structure annealed in 13 s, f = 4.01568. Structure annealed in 13 s, f = 0.646276. Structure annealed in 13 s, f = 1.52300. Structure annealed in 14 s, f = 0.891075. Structure annealed in 13 s, f = 1.24113. Structure annealed in 14 s, f = 2.12633. Structure annealed in 14 s, f = 0.543982. Structure annealed in 13 s, f = 0.930152. Structure annealed in 13 s, f = 2.19689. Structure annealed in 13 s, f = 0.909620. Structure annealed in 14 s, f = 0.641495. Structure annealed in 13 s, f = 14.4201. Structure annealed in 13 s, f = 0.594360. Structure annealed in 13 s, f = 1.26768. Structure annealed in 13 s, f = 2.00116. Structure annealed in 14 s, f = 1.36380. Structure annealed in 13 s, f = 1.06768. Structure annealed in 13 s, f = 0.969946. Structure annealed in 13 s, f = 0.811531. Structure annealed in 13 s, f = 0.531242. Structure annealed in 14 s, f = 2.26317. Structure annealed in 13 s, f = 1.01507. Structure annealed in 13 s, f = 1.16244. Structure annealed in 13 s, f = 1.24663. Structure annealed in 14 s, f = 1.82355. Structure annealed in 13 s, f = 3.00252. Structure annealed in 13 s, f = 0.777052. Structure annealed in 13 s, f = 0.666523. Structure annealed in 13 s, f = 0.695083. Structure annealed in 13 s, f = 1.41870. Structure annealed in 13 s, f = 3.31432. Structure annealed in 13 s, f = 0.816878. Structure annealed in 14 s, f = 1.02979. Structure annealed in 13 s, f = 0.933442. Structure annealed in 13 s, f = 0.791727. Structure annealed in 13 s, f = 1.05307. Structure annealed in 13 s, f = 1.52149. Structure annealed in 13 s, f = 1.33084. Structure annealed in 13 s, f = 1.09698. Structure annealed in 14 s, f = 0.926615. Structure annealed in 13 s, f = 1.05549. Structure annealed in 14 s, f = 0.935703. Structure annealed in 14 s, f = 14.8692. Structure annealed in 13 s, f = 1.91328. Structure annealed in 14 s, f = 1.07273. Structure annealed in 13 s, f = 1.51740. Structure annealed in 13 s, f = 1.08020. Structure annealed in 14 s, f = 4.66258. Structure annealed in 14 s, f = 116.046. Structure annealed in 13 s, f = 1.50972. Structure annealed in 14 s, f = 0.846736. Structure annealed in 13 s, f = 1.51041. Structure annealed in 14 s, f = 1.89442. Structure annealed in 14 s, f = 1.18646. Structure annealed in 13 s, f = 1.03259. Structure annealed in 13 s, f = 2.03877. Structure annealed in 13 s, f = 1.86603. Structure annealed in 13 s, f = 1.34012. Structure annealed in 14 s, f = 2.48345. Structure annealed in 13 s, f = 1.59899. Structure annealed in 14 s, f = 1.25947. Structure annealed in 14 s, f = 0.642215. Structure annealed in 14 s, f = 1.87794. Structure annealed in 14 s, f = 1.44671. Structure annealed in 13 s, f = 1.03836. Structure annealed in 13 s, f = 2.32432. Structure annealed in 13 s, f = 0.668787. Structure annealed in 13 s, f = 0.840966. Structure annealed in 13 s, f = 0.878556. Structure annealed in 13 s, f = 0.713860. Structure annealed in 13 s, f = 5.63286. Structure annealed in 13 s, f = 2.83825. Structure annealed in 13 s, f = 1.18004. Structure annealed in 13 s, f = 1.37483. Structure annealed in 13 s, f = 4.57254. Structure annealed in 14 s, f = 0.835303. Structure annealed in 13 s, f = 1.45794. Structure annealed in 14 s, f = 0.813926. Structure annealed in 13 s, f = 0.856075. Structure annealed in 13 s, f = 1.21549. Structure annealed in 14 s, f = 2.39149. Structure annealed in 13 s, f = 1.02595. 100 structures finished in 31 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.53 19 0.0034 0.11 1 2.4 0.30 0 0.1222 1.06 2 0.54 25 0.0034 0.11 1 2.5 0.30 0 0.1323 1.12 3 0.59 23 0.0039 0.15 1 2.7 0.30 0 0.1322 1.06 4 0.64 26 0.0041 0.13 2 2.7 0.30 0 0.1435 1.21 5 0.64 30 0.0034 0.12 2 3.0 0.30 0 0.1693 1.43 6 0.65 21 0.0034 0.11 2 2.8 0.30 0 0.1275 1.12 7 0.65 26 0.0037 0.15 1 3.0 0.30 0 0.1806 1.49 8 0.67 26 0.0037 0.12 1 2.9 0.30 0 0.1072 0.93 9 0.67 28 0.0037 0.12 1 3.1 0.30 0 0.1080 0.95 10 0.70 29 0.0039 0.16 1 3.3 0.30 0 0.1929 1.68 11 0.71 32 0.0037 0.11 3 3.1 0.30 0 0.1938 1.60 12 0.78 32 0.0060 0.29 3 2.6 0.30 0 0.1352 1.12 13 0.79 32 0.0046 0.21 2 3.3 0.30 0 0.1438 0.96 14 0.81 28 0.0061 0.29 1 3.0 0.30 0 0.1248 1.07 15 0.81 21 0.0063 0.46 2 2.9 0.30 0 0.1254 0.94 16 0.82 26 0.0068 0.47 1 2.6 0.30 0 0.1420 1.23 17 0.83 24 0.0068 0.47 1 2.7 0.30 0 0.1278 1.08 18 0.84 36 0.0049 0.20 3 3.4 0.30 0 0.1916 1.26 19 0.84 34 0.0067 0.47 1 3.1 0.30 0 0.1368 1.17 20 0.85 38 0.0062 0.29 2 3.1 0.30 0 0.1673 1.35 Ave 0.72 28 0.0047 0.23 2 2.9 0.30 0 0.1452 1.19 +/- 0.10 5 0.0013 0.13 1 0.3 0.00 0 0.0268 0.21 Min 0.53 19 0.0034 0.11 1 2.4 0.30 0 0.1072 0.93 Max 0.85 38 0.0068 0.47 3 3.4 0.30 0 0.1938 1.68 Cut 0.02 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 43 s =================== NOE assignment cycle 5 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. 1102 of 1102 peaks, 1102 of 1102 assignments selected. Volume of 1102 peaks set. Calibration constant for peak list 1: 1.70E+07 Upper limit set for 1102 peaks. Distance bounds: All : 1102 100.0% Intraresidue, |i-j|=0 : 436 39.6% Sequential, |i-j|=1 : 326 29.6% Short-range, |i-j|<=1 : 762 69.1% Medium-range, 1<|i-j|<5: 10 0.9% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 120 10.9% Limit 3.00-3.99 A : 471 42.7% Limit 4.00-4.99 A : 380 34.5% Limit 5.00-5.99 A : 126 11.4% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. 3945 of 5047 peaks, 3945 of 5047 assignments selected. Volume of 3945 peaks set. Calibration constant for peak list 2: 2.17E+07 Upper limit set for 3945 peaks. Distance bounds: All : 3945 100.0% Intraresidue, |i-j|=0 : 2409 61.1% Sequential, |i-j|=1 : 212 5.4% Short-range, |i-j|<=1 : 2621 66.4% Medium-range, 1<|i-j|<5: 29 0.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 840 21.3% Limit 3.00-3.99 A : 1385 35.1% Limit 4.00-4.99 A : 1166 29.6% Limit 5.00-5.99 A : 510 12.9% Limit 6.00- A : 42 1.1% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. 150 of 5197 peaks, 150 of 5197 assignments selected. Volume of 150 peaks set. Calibration constant for peak list 3: 6.82E+06 Upper limit set for 150 peaks. Distance bounds: All : 150 100.0% Intraresidue, |i-j|=0 : 34 22.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 34 22.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 26 17.3% Limit 3.00-3.99 A : 55 36.7% Limit 4.00-4.99 A : 64 42.7% Limit 5.00-5.99 A : 4 2.7% Limit 6.00- A : 0 0.0% 5197 of 5197 peaks, 5197 of 5197 assignments selected. 17 of 5197 peaks, 17 of 5197 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5197 peaks, 5180 of 5197 assignments selected. Distance restraint file "cycle4.upl" read, 2117 upper limits, 3648 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5954 upper limits, 5954 assignments. 4531 upper limits added, 67/22 at lower/upper bound, average 4.11 A. 1723 duplicate distance restraints deleted. 753 distance restraints deleted. Distance restraint file "cycle5.upl" written, 2055 upper limits, 3378 assignments. Distance bounds: All : 2055 100.0% Intraresidue, |i-j|=0 : 522 25.4% Sequential, |i-j|=1 : 529 25.7% Short-range, |i-j|<=1 : 1051 51.1% Medium-range, 1<|i-j|<5: 568 27.6% Long-range, |i-j|>=5 : 436 21.2% Limit -2.99 A : 66 3.2% Limit 3.00-3.99 A : 624 30.4% Limit 4.00-4.99 A : 813 39.6% Limit 5.00-5.99 A : 509 24.8% Limit 6.00- A : 40 1.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Distance restraint file "cycle5.upl" read, 2055 upper limits, 3378 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 1 stereospecific assignment added. 2 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1495 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 13 s, f = 0.616766. Structure annealed in 13 s, f = 1.12442. Structure annealed in 13 s, f = 1.04170. Structure annealed in 13 s, f = 1.25095. Structure annealed in 13 s, f = 0.672292. Structure annealed in 13 s, f = 0.781610. Structure annealed in 13 s, f = 0.340539. Structure annealed in 13 s, f = 4.36194. Structure annealed in 13 s, f = 0.336157. Structure annealed in 13 s, f = 1.40835. Structure annealed in 13 s, f = 0.720861. Structure annealed in 13 s, f = 1.06585. Structure annealed in 13 s, f = 0.409685. Structure annealed in 13 s, f = 1.29324. Structure annealed in 13 s, f = 0.470487. Structure annealed in 13 s, f = 1.61133. Structure annealed in 13 s, f = 5.59228. Structure annealed in 13 s, f = 1.26441. Structure annealed in 13 s, f = 0.849180. Structure annealed in 13 s, f = 0.963121. Structure annealed in 13 s, f = 0.319112. Structure annealed in 13 s, f = 4.68072. Structure annealed in 13 s, f = 1.37034. Structure annealed in 13 s, f = 0.584184. Structure annealed in 13 s, f = 0.830181. Structure annealed in 13 s, f = 0.948204. Structure annealed in 13 s, f = 1.31052. Structure annealed in 14 s, f = 6.60493. Structure annealed in 13 s, f = 0.639119. Structure annealed in 13 s, f = 4.16085. Structure annealed in 13 s, f = 0.327790. Structure annealed in 13 s, f = 0.548748. Structure annealed in 13 s, f = 0.391470. Structure annealed in 13 s, f = 6.44769. Structure annealed in 13 s, f = 3.68201. Structure annealed in 13 s, f = 0.841243. Structure annealed in 13 s, f = 1.13232. Structure annealed in 13 s, f = 0.372942. Structure annealed in 13 s, f = 0.382474. Structure annealed in 13 s, f = 1.06910. Structure annealed in 13 s, f = 0.735520. Structure annealed in 13 s, f = 0.655332. Structure annealed in 13 s, f = 0.418221. Structure annealed in 13 s, f = 0.489608. Structure annealed in 13 s, f = 1.25092. Structure annealed in 13 s, f = 0.284811. Structure annealed in 13 s, f = 1.11016. Structure annealed in 13 s, f = 1.77468. Structure annealed in 13 s, f = 0.846559. Structure annealed in 13 s, f = 1.30002. Structure annealed in 13 s, f = 17.6517. Structure annealed in 13 s, f = 1.08772. Structure annealed in 13 s, f = 1.92421. Structure annealed in 13 s, f = 16.4504. Structure annealed in 13 s, f = 0.783747. Structure annealed in 13 s, f = 1.43159. Structure annealed in 13 s, f = 0.445158. Structure annealed in 13 s, f = 1.04033. Structure annealed in 13 s, f = 0.807711. Structure annealed in 13 s, f = 0.492780. Structure annealed in 13 s, f = 1.91935. Structure annealed in 13 s, f = 1.02818. Structure annealed in 13 s, f = 0.653823. Structure annealed in 13 s, f = 0.578073. Structure annealed in 13 s, f = 0.288720. Structure annealed in 13 s, f = 0.428181. Structure annealed in 13 s, f = 0.273081. Structure annealed in 13 s, f = 0.490329. Structure annealed in 13 s, f = 0.652660. Structure annealed in 13 s, f = 0.400546. Structure annealed in 13 s, f = 0.457068. Structure annealed in 13 s, f = 3.15053. Structure annealed in 13 s, f = 0.480275. Structure annealed in 13 s, f = 1.05043. Structure annealed in 13 s, f = 0.987932. Structure annealed in 13 s, f = 0.729922. Structure annealed in 13 s, f = 1.37280. Structure annealed in 13 s, f = 0.612931. Structure annealed in 13 s, f = 0.506600. Structure annealed in 13 s, f = 0.967127. Structure annealed in 13 s, f = 0.869746. Structure annealed in 13 s, f = 6.25143. Structure annealed in 13 s, f = 0.306975. Structure annealed in 13 s, f = 0.475126. Structure annealed in 13 s, f = 0.412306. Structure annealed in 13 s, f = 0.596661. Structure annealed in 13 s, f = 1.15978. Structure annealed in 13 s, f = 3.52870. Structure annealed in 13 s, f = 0.434657. Structure annealed in 13 s, f = 0.808553. Structure annealed in 13 s, f = 1.34618. Structure annealed in 13 s, f = 0.704163. Structure annealed in 13 s, f = 0.386114. Structure annealed in 13 s, f = 0.615091. Structure annealed in 13 s, f = 0.573769. Structure annealed in 13 s, f = 1.25413. Structure annealed in 13 s, f = 0.794977. Structure annealed in 13 s, f = 0.599378. Structure annealed in 13 s, f = 0.369167. Structure annealed in 13 s, f = 1.25396. 100 structures finished in 30 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.27 5 0.0018 0.13 1 1.3 0.27 0 0.0448 0.33 2 0.28 8 0.0023 0.14 1 1.4 0.27 0 0.0720 0.44 3 0.29 2 0.0007 0.03 1 1.4 0.30 0 0.0472 0.36 4 0.31 3 0.0008 0.04 1 1.5 0.30 0 0.0494 0.37 5 0.32 8 0.0023 0.13 1 1.8 0.27 0 0.0992 0.53 6 0.33 9 0.0026 0.15 1 1.6 0.28 0 0.0661 0.40 7 0.34 6 0.0028 0.16 1 1.6 0.27 0 0.0839 0.58 8 0.34 10 0.0037 0.20 1 1.4 0.27 0 0.0604 0.35 9 0.37 5 0.0020 0.13 1 1.9 0.27 0 0.0476 0.29 10 0.37 8 0.0033 0.24 1 1.6 0.28 0 0.0432 0.28 11 0.38 7 0.0039 0.23 1 1.4 0.28 0 0.0459 0.34 12 0.39 7 0.0032 0.23 1 1.7 0.30 0 0.0536 0.40 13 0.39 6 0.0027 0.19 1 2.0 0.28 0 0.1303 0.73 14 0.40 7 0.0041 0.29 1 1.5 0.28 0 0.1407 1.14 15 0.41 9 0.0038 0.23 1 1.6 0.30 0 0.0568 0.44 16 0.41 3 0.0008 0.05 2 1.6 0.28 0 0.0399 0.28 17 0.42 10 0.0029 0.15 1 2.2 0.27 0 0.0762 0.40 18 0.43 7 0.0018 0.08 1 2.1 0.28 0 0.0473 0.31 19 0.43 8 0.0041 0.23 1 1.8 0.28 0 0.1193 0.90 20 0.45 6 0.0030 0.22 2 1.9 0.28 0 0.1103 0.77 Ave 0.37 7 0.0026 0.16 1 1.7 0.28 0 0.0717 0.48 +/- 5.20E-02 2 0.0010 0.07 0 0.2 0.01 0 0.0309 0.23 Min 0.27 2 0.0007 0.03 1 1.3 0.27 0 0.0399 0.28 Max 0.45 10 0.0041 0.29 2 2.2 0.30 0 0.1407 1.14 Cut 0.02 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 42 s =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. 1102 of 1102 peaks, 1102 of 1102 assignments selected. Volume of 1102 peaks set. Calibration constant for peak list 1: 1.70E+07 Upper limit set for 1102 peaks. Distance bounds: All : 1102 100.0% Intraresidue, |i-j|=0 : 436 39.6% Sequential, |i-j|=1 : 326 29.6% Short-range, |i-j|<=1 : 762 69.1% Medium-range, 1<|i-j|<5: 10 0.9% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 120 10.9% Limit 3.00-3.99 A : 471 42.7% Limit 4.00-4.99 A : 380 34.5% Limit 5.00-5.99 A : 126 11.4% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. 3945 of 5047 peaks, 3945 of 5047 assignments selected. Volume of 3945 peaks set. Calibration constant for peak list 2: 2.17E+07 Upper limit set for 3945 peaks. Distance bounds: All : 3945 100.0% Intraresidue, |i-j|=0 : 2409 61.1% Sequential, |i-j|=1 : 212 5.4% Short-range, |i-j|<=1 : 2621 66.4% Medium-range, 1<|i-j|<5: 29 0.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 840 21.3% Limit 3.00-3.99 A : 1385 35.1% Limit 4.00-4.99 A : 1166 29.6% Limit 5.00-5.99 A : 510 12.9% Limit 6.00- A : 42 1.1% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. 150 of 5197 peaks, 150 of 5197 assignments selected. Volume of 150 peaks set. Calibration constant for peak list 3: 6.82E+06 Upper limit set for 150 peaks. Distance bounds: All : 150 100.0% Intraresidue, |i-j|=0 : 34 22.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 34 22.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 26 17.3% Limit 3.00-3.99 A : 55 36.7% Limit 4.00-4.99 A : 64 42.7% Limit 5.00-5.99 A : 4 2.7% Limit 6.00- A : 0 0.0% 5197 of 5197 peaks, 5197 of 5197 assignments selected. 17 of 5197 peaks, 17 of 5197 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5197 peaks, 5180 of 5197 assignments selected. Distance restraint file "cycle5.upl" read, 2055 upper limits, 3378 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5954 upper limits, 5954 assignments. 4530 upper limits added, 67/20 at lower/upper bound, average 4.11 A. 1773 duplicate distance restraints deleted. 740 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2017 upper limits, 3161 assignments. Distance bounds: All : 2017 100.0% Intraresidue, |i-j|=0 : 521 25.8% Sequential, |i-j|=1 : 512 25.4% Short-range, |i-j|<=1 : 1033 51.2% Medium-range, 1<|i-j|<5: 563 27.9% Long-range, |i-j|>=5 : 421 20.9% Limit -2.99 A : 69 3.4% Limit 3.00-3.99 A : 618 30.6% Limit 4.00-4.99 A : 777 38.5% Limit 5.00-5.99 A : 507 25.1% Limit 6.00- A : 43 2.1% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Distance restraint file "cycle6.upl" read, 2017 upper limits, 3161 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 1 stereospecific assignment added. 2 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1495 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 13 s, f = 0.364836. Structure annealed in 13 s, f = 0.390304. Structure annealed in 13 s, f = 0.269998. Structure annealed in 13 s, f = 0.726429. Structure annealed in 13 s, f = 0.476320. Structure annealed in 13 s, f = 0.472443. Structure annealed in 13 s, f = 0.231968. Structure annealed in 13 s, f = 0.882759. Structure annealed in 13 s, f = 1.24257. Structure annealed in 13 s, f = 17.0068. Structure annealed in 13 s, f = 0.936166. Structure annealed in 13 s, f = 0.544225. Structure annealed in 13 s, f = 26.0094. Structure annealed in 13 s, f = 1.77634. Structure annealed in 13 s, f = 0.757214. Structure annealed in 13 s, f = 0.510988. Structure annealed in 13 s, f = 0.838441. Structure annealed in 13 s, f = 1.37300. Structure annealed in 13 s, f = 1.40294. Structure annealed in 13 s, f = 0.638655. Structure annealed in 13 s, f = 0.494076. Structure annealed in 13 s, f = 0.412216. Structure annealed in 13 s, f = 0.630724. Structure annealed in 13 s, f = 0.899497. Structure annealed in 13 s, f = 0.414478. Structure annealed in 13 s, f = 0.514769. Structure annealed in 13 s, f = 1.34110. Structure annealed in 13 s, f = 0.405891. Structure annealed in 13 s, f = 1.09030. Structure annealed in 13 s, f = 0.760640. Structure annealed in 13 s, f = 0.490872. Structure annealed in 13 s, f = 0.347803. Structure annealed in 13 s, f = 0.223363. Structure annealed in 13 s, f = 0.979674. Structure annealed in 13 s, f = 1.40856. Structure annealed in 13 s, f = 5.58921. Structure annealed in 13 s, f = 1.30211. Structure annealed in 13 s, f = 3.74640. Structure annealed in 13 s, f = 0.940240. Structure annealed in 13 s, f = 1.05542. Structure annealed in 13 s, f = 0.608529. Structure annealed in 13 s, f = 0.526469. Structure annealed in 13 s, f = 0.524628. Structure annealed in 13 s, f = 1.01069. Structure annealed in 13 s, f = 0.489067. Structure annealed in 13 s, f = 1.65236. Structure annealed in 13 s, f = 9.89296. Structure annealed in 13 s, f = 0.671014. Structure annealed in 13 s, f = 0.209673. Structure annealed in 13 s, f = 1.02409. Structure annealed in 13 s, f = 1.27218. Structure annealed in 13 s, f = 1.07442. Structure annealed in 13 s, f = 5.63540. Structure annealed in 13 s, f = 0.847075. Structure annealed in 13 s, f = 1.38920. Structure annealed in 13 s, f = 1.71071. Structure annealed in 13 s, f = 0.850787. Structure annealed in 13 s, f = 0.352744. Structure annealed in 13 s, f = 0.663669. Structure annealed in 13 s, f = 2.96524. Structure annealed in 13 s, f = 0.308801. Structure annealed in 13 s, f = 0.220172. Structure annealed in 13 s, f = 0.579238. Structure annealed in 13 s, f = 3.14713. Structure annealed in 13 s, f = 1.79470. Structure annealed in 13 s, f = 0.391104. Structure annealed in 13 s, f = 3.09269. Structure annealed in 13 s, f = 1.68302. Structure annealed in 13 s, f = 0.815978. Structure annealed in 13 s, f = 0.554711. Structure annealed in 13 s, f = 1.08224. Structure annealed in 13 s, f = 0.244061. Structure annealed in 13 s, f = 1.02723. Structure annealed in 13 s, f = 0.688731. Structure annealed in 13 s, f = 0.762761. Structure annealed in 13 s, f = 0.429500. Structure annealed in 13 s, f = 0.883307. Structure annealed in 13 s, f = 0.384682. Structure annealed in 13 s, f = 0.591827. Structure annealed in 13 s, f = 1.50985. Structure annealed in 13 s, f = 1.63163. Structure annealed in 13 s, f = 0.479085. Structure annealed in 13 s, f = 0.478769. Structure annealed in 13 s, f = 1.89114. Structure annealed in 13 s, f = 0.380296. Structure annealed in 13 s, f = 0.558135. Structure annealed in 13 s, f = 1.12039. Structure annealed in 13 s, f = 0.214916. Structure annealed in 13 s, f = 1.70217. Structure annealed in 13 s, f = 0.456974. Structure annealed in 13 s, f = 0.662457. Structure annealed in 13 s, f = 1.29935. Structure annealed in 13 s, f = 0.566665. Structure annealed in 13 s, f = 1.30339. Structure annealed in 13 s, f = 0.771113. Structure annealed in 13 s, f = 1.88207. Structure annealed in 13 s, f = 0.679417. Structure annealed in 13 s, f = 0.553062. Structure annealed in 13 s, f = 0.297438. Structure annealed in 13 s, f = 0.391334. 100 structures finished in 30 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.21 1 0.0005 0.04 1 0.9 0.27 0 0.0161 0.09 2 0.21 1 0.0005 0.03 1 0.9 0.27 0 0.0032 0.02 3 0.22 4 0.0008 0.03 1 1.1 0.27 0 0.0095 0.08 4 0.22 5 0.0016 0.08 1 1.0 0.27 0 0.0016 0.01 5 0.23 2 0.0008 0.05 1 1.1 0.27 0 0.0069 0.06 6 0.24 7 0.0018 0.10 1 1.2 0.27 0 0.0534 0.43 7 0.27 8 0.0032 0.20 1 1.0 0.27 0 0.0098 0.08 8 0.30 1 0.0005 0.03 1 1.2 0.27 0 0.0009 0.01 9 0.31 6 0.0034 0.25 1 1.1 0.27 0 0.0305 0.21 10 0.35 6 0.0029 0.19 1 1.3 0.27 0 0.0244 0.16 11 0.35 5 0.0048 0.33 1 1.0 0.27 0 0.0039 0.03 12 0.36 6 0.0048 0.33 1 1.1 0.27 0 0.0065 0.04 13 0.38 6 0.0035 0.23 1 1.3 0.27 0 0.0281 0.23 14 0.38 8 0.0048 0.23 1 1.3 0.27 0 0.0035 0.02 15 0.39 9 0.0048 0.23 1 1.4 0.27 0 0.0577 0.46 16 0.39 8 0.0038 0.23 1 1.4 0.27 0 0.0280 0.24 17 0.39 10 0.0050 0.23 1 1.3 0.27 0 0.0431 0.36 18 0.41 10 0.0048 0.23 1 1.4 0.27 0 0.0075 0.06 19 0.41 6 0.0017 0.08 2 1.8 0.27 0 0.0101 0.07 20 0.41 14 0.0051 0.23 1 1.5 0.27 0 0.0077 0.06 Ave 0.32 6 0.0029 0.17 1 1.2 0.27 0 0.0176 0.14 +/- 7.44E-02 3 0.0017 0.10 0 0.2 0.00 0 0.0169 0.14 Min 0.21 1 0.0005 0.03 1 0.9 0.27 0 0.0009 0.01 Max 0.41 14 0.0051 0.33 2 1.8 0.27 0 0.0577 0.46 Cut 0.02 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 43 s =================== NOE assignment cycle 7 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. 1102 of 1102 peaks, 1102 of 1102 assignments selected. Volume of 1102 peaks set. Calibration constant for peak list 1: 1.70E+07 Upper limit set for 1102 peaks. Distance bounds: All : 1102 100.0% Intraresidue, |i-j|=0 : 436 39.6% Sequential, |i-j|=1 : 326 29.6% Short-range, |i-j|<=1 : 762 69.1% Medium-range, 1<|i-j|<5: 10 0.9% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 120 10.9% Limit 3.00-3.99 A : 471 42.7% Limit 4.00-4.99 A : 380 34.5% Limit 5.00-5.99 A : 126 11.4% Limit 6.00- A : 3 0.3% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 6000. *** WARNING: Inconsistent heavy atom assignment for peak 6001. *** WARNING: Inconsistent heavy atom assignment for peak 6002. *** WARNING: Inconsistent heavy atom assignment for peak 6003. *** WARNING: Inconsistent heavy atom assignment for peak 6005. *** WARNING: Inconsistent heavy atom assignment for peak 6006. *** WARNING: Inconsistent heavy atom assignment for peak 6007. *** WARNING: Inconsistent heavy atom assignment for peak 6008. *** WARNING: Inconsistent heavy atom assignment for peak 6140. *** WARNING: Inconsistent heavy atom assignment for peak 6141. Peak list "cnoeabs.peaks" read, 3945 peaks, 2650 assignments. 3945 of 5047 peaks, 3945 of 5047 assignments selected. Volume of 3945 peaks set. Calibration constant for peak list 2: 2.17E+07 Upper limit set for 3945 peaks. Distance bounds: All : 3945 100.0% Intraresidue, |i-j|=0 : 2409 61.1% Sequential, |i-j|=1 : 212 5.4% Short-range, |i-j|<=1 : 2621 66.4% Medium-range, 1<|i-j|<5: 29 0.7% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 840 21.3% Limit 3.00-3.99 A : 1385 35.1% Limit 4.00-4.99 A : 1166 29.6% Limit 5.00-5.99 A : 510 12.9% Limit 6.00- A : 42 1.1% Chemical shift list "noec_sw.prot" read, 852 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 4530. *** WARNING: Inconsistent heavy atom assignment for peak 4540. *** WARNING: Inconsistent heavy atom assignment for peak 4542. *** WARNING: Inconsistent heavy atom assignment for peak 4552. *** WARNING: Inconsistent heavy atom assignment for peak 4553. *** WARNING: Inconsistent heavy atom assignment for peak 4559. Peak list "anoeabs.peaks" read, 150 peaks, 34 assignments. 150 of 5197 peaks, 150 of 5197 assignments selected. Volume of 150 peaks set. Calibration constant for peak list 3: 6.82E+06 Upper limit set for 150 peaks. Distance bounds: All : 150 100.0% Intraresidue, |i-j|=0 : 34 22.7% Sequential, |i-j|=1 : 0 0.0% Short-range, |i-j|<=1 : 34 22.7% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 26 17.3% Limit 3.00-3.99 A : 55 36.7% Limit 4.00-4.99 A : 64 42.7% Limit 5.00-5.99 A : 4 2.7% Limit 6.00- A : 0 0.0% 5197 of 5197 peaks, 5197 of 5197 assignments selected. 17 of 5197 peaks, 17 of 5197 assignments selected. Assignment of 5180 peaks deleted. 5180 of 5197 peaks, 5180 of 5197 assignments selected. Distance restraint file "cycle6.upl" read, 2017 upper limits, 3161 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5954 upper limits, 5954 assignments. 1102 of 5197 peaks, 1344 of 10195 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1102 peaks, 1338 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1102 peaks, 772 assignments. 3945 of 5197 peaks, 8660 of 10195 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 3945 peaks, 8616 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 3945 peaks, 2650 assignments. 150 of 5197 peaks, 191 of 10195 assignments selected. Peak list "anoeabs-cycle7.peaks" written, 150 peaks, 185 assignments. Peak list "anoeabs-cycle7-ref.peaks" written, 150 peaks, 34 assignments. 4529 upper limits added, 67/21 at lower/upper bound, average 4.11 A. 1764 duplicate distance restraints deleted. 908 ambiguous distance restraints replaced by 1450 unambiguous ones. 1326 distance restraints deleted. Distance restraint file "cycle7.upl" written, 1981 upper limits, 1981 assignments. Distance bounds: All : 1981 100.0% Intraresidue, |i-j|=0 : 467 23.6% Sequential, |i-j|=1 : 530 26.8% Short-range, |i-j|<=1 : 997 50.3% Medium-range, 1<|i-j|<5: 569 28.7% Long-range, |i-j|>=5 : 415 20.9% Limit -2.99 A : 29 1.5% Limit 3.00-3.99 A : 541 27.3% Limit 4.00-4.99 A : 686 34.6% Limit 5.00-5.99 A : 561 28.3% Limit 6.00- A : 163 8.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. Distance restraint file "cycle7.upl" read, 1981 upper limits, 1981 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 1 stereospecific assignment added. 2 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1495 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 12 s, f = 3.14228. Structure annealed in 11 s, f = 0.304951. Structure annealed in 11 s, f = 4.57692. Structure annealed in 12 s, f = 0.336481. Structure annealed in 11 s, f = 0.299074. Structure annealed in 11 s, f = 0.754778. Structure annealed in 12 s, f = 0.200568. Structure annealed in 11 s, f = 0.219616. Structure annealed in 12 s, f = 0.294337. Structure annealed in 12 s, f = 0.349440. Structure annealed in 11 s, f = 1.35727. Structure annealed in 11 s, f = 0.333835. Structure annealed in 11 s, f = 0.434201. Structure annealed in 11 s, f = 0.684564. Structure annealed in 11 s, f = 2.27729. Structure annealed in 11 s, f = 0.513497. Structure annealed in 12 s, f = 0.316735. Structure annealed in 12 s, f = 0.438285. Structure annealed in 11 s, f = 0.285017. Structure annealed in 11 s, f = 0.967331. Structure annealed in 12 s, f = 0.587430. Structure annealed in 11 s, f = 0.537049. Structure annealed in 11 s, f = 1.36246. Structure annealed in 12 s, f = 0.392205. Structure annealed in 11 s, f = 0.454095. Structure annealed in 11 s, f = 0.293989. Structure annealed in 11 s, f = 1.07884. Structure annealed in 11 s, f = 0.449893. Structure annealed in 12 s, f = 0.920140. Structure annealed in 11 s, f = 0.939540. Structure annealed in 11 s, f = 0.366755. Structure annealed in 11 s, f = 0.484882. Structure annealed in 12 s, f = 1.59749. Structure annealed in 11 s, f = 0.870619. Structure annealed in 11 s, f = 1.12561. Structure annealed in 11 s, f = 0.890377. Structure annealed in 11 s, f = 0.481421. Structure annealed in 11 s, f = 0.618865. Structure annealed in 12 s, f = 8.47881. Structure annealed in 11 s, f = 0.858021. Structure annealed in 11 s, f = 0.797527. Structure annealed in 12 s, f = 0.633032. Structure annealed in 11 s, f = 1.89391. Structure annealed in 11 s, f = 0.339312. Structure annealed in 11 s, f = 0.501261. Structure annealed in 11 s, f = 0.732361. Structure annealed in 11 s, f = 0.308719. Structure annealed in 12 s, f = 1.95722. Structure annealed in 12 s, f = 0.203090. Structure annealed in 11 s, f = 0.712725. Structure annealed in 12 s, f = 0.216676. Structure annealed in 11 s, f = 2.93320. Structure annealed in 11 s, f = 3.07397. Structure annealed in 11 s, f = 0.359202. Structure annealed in 11 s, f = 0.720720. Structure annealed in 11 s, f = 0.238451. Structure annealed in 11 s, f = 0.848683. Structure annealed in 11 s, f = 0.365119. Structure annealed in 11 s, f = 0.411636. Structure annealed in 11 s, f = 0.947238. Structure annealed in 12 s, f = 0.386860. Structure annealed in 12 s, f = 0.241941. Structure annealed in 11 s, f = 0.356058. Structure annealed in 11 s, f = 0.865208. Structure annealed in 11 s, f = 0.396579. Structure annealed in 11 s, f = 3.25841. Structure annealed in 11 s, f = 0.297213. Structure annealed in 11 s, f = 2.13978. Structure annealed in 11 s, f = 1.75158. Structure annealed in 11 s, f = 5.28203. Structure annealed in 11 s, f = 0.221057. Structure annealed in 11 s, f = 0.214610. Structure annealed in 11 s, f = 1.57218. Structure annealed in 11 s, f = 0.310900. Structure annealed in 11 s, f = 0.265414. Structure annealed in 11 s, f = 0.652367. Structure annealed in 11 s, f = 2.37846. Structure annealed in 12 s, f = 0.240369. Structure annealed in 11 s, f = 0.934754. Structure annealed in 11 s, f = 2.80870. Structure annealed in 12 s, f = 0.623919. Structure annealed in 11 s, f = 0.532488. Structure annealed in 11 s, f = 3.07226. Structure annealed in 11 s, f = 2.65669. Structure annealed in 11 s, f = 0.294816. Structure annealed in 11 s, f = 0.835330. Structure annealed in 11 s, f = 2.67780. Structure annealed in 11 s, f = 0.616125. Structure annealed in 11 s, f = 1.17800. Structure annealed in 11 s, f = 0.417484. Structure annealed in 11 s, f = 1.19884. Structure annealed in 12 s, f = 0.346200. Structure annealed in 12 s, f = 1.64755. Structure annealed in 11 s, f = 0.818327. Structure annealed in 11 s, f = 0.200508. Structure annealed in 11 s, f = 1.35369. Structure annealed in 11 s, f = 0.470146. Structure annealed in 11 s, f = 0.372717. Structure annealed in 11 s, f = 0.752677. Structure annealed in 11 s, f = 0.389127. 100 structures finished in 27 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.20 1 0.0007 0.04 1 0.8 0.27 0 0.0058 0.04 2 0.20 2 0.0007 0.03 1 0.8 0.27 0 0.0000 0.00 3 0.20 2 0.0007 0.03 1 0.9 0.27 0 0.0154 0.10 4 0.21 3 0.0019 0.11 1 0.9 0.27 0 0.0123 0.11 5 0.22 4 0.0012 0.06 1 1.0 0.27 0 0.0060 0.03 6 0.22 1 0.0006 0.03 1 1.0 0.27 0 0.0059 0.04 7 0.22 2 0.0018 0.11 1 0.9 0.27 0 0.0066 0.05 8 0.24 4 0.0019 0.07 1 1.2 0.27 0 0.0107 0.07 9 0.24 2 0.0011 0.05 1 1.2 0.27 0 0.0068 0.05 10 0.24 5 0.0012 0.05 1 1.3 0.27 0 0.0243 0.21 11 0.27 10 0.0029 0.11 1 1.3 0.27 0 0.0125 0.09 12 0.29 1 0.0006 0.03 1 1.3 0.27 0 0.0020 0.02 13 0.29 10 0.0038 0.20 1 1.5 0.27 0 0.0133 0.10 14 0.29 2 0.0024 0.15 1 1.3 0.27 0 0.1063 0.93 15 0.29 6 0.0018 0.07 1 1.4 0.27 0 0.0317 0.25 16 0.30 1 0.0006 0.03 1 1.3 0.27 0 0.0067 0.06 17 0.30 5 0.0047 0.26 1 1.0 0.27 0 0.0203 0.14 18 0.30 2 0.0008 0.03 2 1.2 0.27 0 0.0114 0.07 19 0.31 3 0.0012 0.06 2 1.3 0.27 0 0.0135 0.09 20 0.31 7 0.0022 0.10 1 1.4 0.27 0 0.0028 0.02 Ave 0.26 4 0.0016 0.08 1 1.1 0.27 0 0.0157 0.12 +/- 4.03E-02 3 0.0011 0.06 0 0.2 0.00 0 0.0221 0.19 Min 0.20 1 0.0006 0.03 1 0.8 0.27 0 0.0000 0.00 Max 0.31 10 0.0047 0.26 2 1.5 0.27 0 0.1063 0.93 Cut 0.02 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 40 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 1981 upper limits, 1981 assignments. Chemical shift list "noec_sw.prot" read, 852 chemical shifts. Peak list "nnoeabs.peaks" read, 1102 peaks, 772 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 25 GLU HB2 HB3 1.5147 20 -------------------- as input 27 ARG HB2 HB3 0.9497 20 -------------------- as input 29 LEU HB2 HB3 1.4331 20 -------------------- as input 29 LEU QD1 QD2 15.6360 20 -------------------- as input 31 MET HB2 HB3 0.6195 20 -------------------- as input 31 MET HG2 HG3 0.8804 20 ******************** swapped 32 LYS HB2 HB3 1.1826 20 -------------------- as input 33 ILE HG12 HG13 0.9249 20 -------------------- as input 34 PRO HD2 HD3 0.3432 20 -------------------- as input 35 PHE HB2 HB3 1.4155 20 -------------------- as input 36 PRO HB2 HB3 1.7315 20 -------------------- as input 36 PRO HG2 HG3 4.6595 20 -------------------- as input 36 PRO HD2 HD3 2.4657 20 ******************** swapped 39 LYS HG2 HG3 1.5387 20 -------------------- as input 39 LYS HD2 HD3 6.7271 20 ******************** swapped 40 ILE HG12 HG13 1.9082 20 ******************** swapped 41 VAL QG1 QG2 13.6082 20 -------------------- as input 42 ASN HB2 HB3 0.5943 20 -------------------- as input 42 ASN HD21 HD22 0.7401 20 -------------------- as input 43 LEU HB2 HB3 3.2430 20 -------------------- as input 43 LEU QD1 QD2 19.0223 20 -------------------- as input 44 PRO HB2 HB3 1.1865 20 ******************** swapped 44 PRO HD2 HD3 2.9946 20 ******************** swapped 45 VAL QG1 QG2 9.5476 20 -------------------- as input 48 PHE HB2 HB3 0.7140 20 ******************** swapped 49 ASN HB2 HB3 2.3736 20 -------------------- as input 50 GLU HB2 HB3 4.1547 20 -------------------- as input 51 LEU HB2 HB3 0.6521 20 -------------------- as input 51 LEU QD1 QD2 12.6354 20 -------------------- as input 52 LEU HB2 HB3 1.5520 20 ******************** swapped 52 LEU QD1 QD2 18.8039 20 -------------------- as input 54 ARG HB2 HB3 0.8540 20 -------------------- as input 55 TYR HB2 HB3 1.1634 20 -------------------- as input 56 PRO HD2 HD3 0.2139 20 -------------------- as input 57 LEU HB2 HB3 0.9145 20 -------------------- as input 57 LEU QD1 QD2 13.3892 20 -------------------- as input 59 GLU HB2 HB3 2.0797 20 -------------------- as input 61 GLN HB2 HB3 0.9416 20 -------------------- as input 62 LEU HB2 HB3 2.1402 20 -------------------- as input 62 LEU QD1 QD2 7.0799 20 -------------------- as input 64 LEU QD1 QD2 22.1328 20 -------------------- as input 65 VAL QG1 QG2 15.3874 20 -------------------- as input 66 ARG HB2 HB3 1.2426 20 ******************** swapped 68 ILE HG12 HG13 1.9108 20 -------------------- as input 72 GLY HA2 HA3 0.2470 20 -------------------- as input 73 LYS HB2 HB3 0.3678 20 -------------------- as input 81 TYR HB2 HB3 0.2326 20 ******************** swapped 47 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 852 chemical shifts. Macro file "finalstereo.cya" written, 47 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 35 - HZ PHE 35 3.88 4.26 4.26 Upper QD PHE 48 - HZ PHE 48 3.89 4.26 4.26 Number of modified restraints: 2047 Distance restraint file "final.upl" written, 2047 upper limits, 2047 assignments. Distance bounds: All : 2047 100.0% Intraresidue, |i-j|=0 : 511 25.0% Sequential, |i-j|=1 : 535 26.1% Short-range, |i-j|<=1 : 1046 51.1% Medium-range, 1<|i-j|<5: 579 28.3% Long-range, |i-j|>=5 : 422 20.6% Limit -2.99 A : 31 1.5% Limit 3.00-3.99 A : 586 28.6% Limit 4.00-4.99 A : 759 37.1% Limit 5.00-5.99 A : 548 26.8% Limit 6.00- A : 123 6.0% Ramachandran angle restraints for 77 residues added. Rotamer angle restraints for 139 residues added. Angle restraint file "final.aco" written, 879 restraints for 293 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 91 residues. 47 stereospecific assignments defined. Distance restraint file "final.upl" read, 2047 upper limits, 2047 assignments. Angle restraint file "talos.aco" read, 78 restraints for 78 angles. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. 0 stereospecific assignments added. Angle restraint file "final.aco" read, 879 restraints for 293 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 12 s, f = 0.316724. Structure annealed in 12 s, f = 0.321593. Structure annealed in 12 s, f = 0.196980. Structure annealed in 12 s, f = 0.232498. Structure annealed in 12 s, f = 0.244471. Structure annealed in 12 s, f = 0.396146. Structure annealed in 12 s, f = 0.196864. Structure annealed in 12 s, f = 0.406561. Structure annealed in 12 s, f = 0.193216. Structure annealed in 12 s, f = 0.249388. Structure annealed in 12 s, f = 0.361937. Structure annealed in 12 s, f = 0.591865. Structure annealed in 12 s, f = 71.4494. Structure annealed in 12 s, f = 0.794692. Structure annealed in 12 s, f = 0.205882. Structure annealed in 12 s, f = 0.200275. Structure annealed in 12 s, f = 0.232752. Structure annealed in 12 s, f = 0.205899. Structure annealed in 11 s, f = 0.438610. Structure annealed in 12 s, f = 0.193880. Structure annealed in 12 s, f = 0.414208. Structure annealed in 12 s, f = 0.291643. Structure annealed in 12 s, f = 0.192935. Structure annealed in 12 s, f = 0.196890. Structure annealed in 12 s, f = 0.319350. Structure annealed in 12 s, f = 0.305654. Structure annealed in 12 s, f = 0.195733. Structure annealed in 12 s, f = 0.506391. Structure annealed in 12 s, f = 0.214113. Structure annealed in 12 s, f = 0.212021. Structure annealed in 12 s, f = 0.201305. Structure annealed in 12 s, f = 0.201703. Structure annealed in 12 s, f = 0.198642. Structure annealed in 12 s, f = 0.591896. Structure annealed in 12 s, f = 0.209982. Structure annealed in 12 s, f = 0.292325. Structure annealed in 12 s, f = 0.192409. Structure annealed in 12 s, f = 0.394504. Structure annealed in 12 s, f = 0.554776. Structure annealed in 12 s, f = 0.303551. Structure annealed in 11 s, f = 0.205139. Structure annealed in 12 s, f = 0.242193. Structure annealed in 12 s, f = 0.386894. Structure annealed in 12 s, f = 0.200559. Structure annealed in 11 s, f = 0.637285. Structure annealed in 12 s, f = 0.303920. Structure annealed in 12 s, f = 0.218705. Structure annealed in 12 s, f = 0.284254. Structure annealed in 11 s, f = 0.199312. Structure annealed in 11 s, f = 0.350598. Structure annealed in 12 s, f = 0.194837. Structure annealed in 12 s, f = 0.533332. Structure annealed in 12 s, f = 0.370698. Structure annealed in 12 s, f = 0.379457. Structure annealed in 12 s, f = 0.400226. Structure annealed in 12 s, f = 0.206794. Structure annealed in 12 s, f = 0.316270. Structure annealed in 12 s, f = 0.536933. Structure annealed in 12 s, f = 0.200181. Structure annealed in 12 s, f = 0.232884. Structure annealed in 12 s, f = 0.437413. Structure annealed in 12 s, f = 0.206792. Structure annealed in 12 s, f = 0.196186. Structure annealed in 12 s, f = 0.205382. Structure annealed in 12 s, f = 0.281517. Structure annealed in 12 s, f = 0.439478. Structure annealed in 12 s, f = 0.322438. Structure annealed in 12 s, f = 0.298682. Structure annealed in 12 s, f = 0.546500. Structure annealed in 12 s, f = 0.326581. Structure annealed in 12 s, f = 0.211318. Structure annealed in 12 s, f = 0.292399. Structure annealed in 12 s, f = 0.378205. Structure annealed in 12 s, f = 0.202594. Structure annealed in 12 s, f = 0.306445. Structure annealed in 12 s, f = 0.351811. Structure annealed in 12 s, f = 0.303453. Structure annealed in 12 s, f = 0.357180. Structure annealed in 11 s, f = 0.200216. Structure annealed in 12 s, f = 0.394569. Structure annealed in 12 s, f = 0.426419. Structure annealed in 12 s, f = 0.365264. Structure annealed in 12 s, f = 0.201576. Structure annealed in 12 s, f = 0.479018. Structure annealed in 12 s, f = 0.517042. Structure annealed in 11 s, f = 0.207383. Structure annealed in 12 s, f = 0.304063. Structure annealed in 12 s, f = 0.326039. Structure annealed in 12 s, f = 0.447547. Structure annealed in 12 s, f = 0.196354. Structure annealed in 12 s, f = 0.251121. Structure annealed in 12 s, f = 0.566113. Structure annealed in 12 s, f = 0.197103. Structure annealed in 12 s, f = 0.312154. Structure annealed in 12 s, f = 0.325289. Structure annealed in 12 s, f = 0.589657. Structure annealed in 11 s, f = 3.99753. Structure annealed in 12 s, f = 0.403467. Structure annealed in 12 s, f = 0.202796. Structure annealed in 12 s, f = 0.285400. 100 structures finished in 27 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0040 0.03 2 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0000 0.00 3 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0002 0.00 4 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0020 0.02 5 0.19 1 0.0005 0.03 1 0.8 0.27 0 0.0073 0.04 6 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0133 0.12 7 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0103 0.08 8 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0025 0.02 9 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0040 0.03 10 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0000 0.00 11 0.20 1 0.0006 0.03 1 0.8 0.27 0 0.0056 0.04 12 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0071 0.04 13 0.20 3 0.0010 0.05 1 0.8 0.27 0 0.0037 0.02 14 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0015 0.01 15 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0249 0.18 16 0.20 1 0.0005 0.03 1 0.8 0.27 0 0.0000 0.00 17 0.20 2 0.0011 0.07 1 0.8 0.27 0 0.0041 0.04 18 0.20 1 0.0005 0.03 1 0.9 0.27 0 0.0047 0.02 19 0.20 2 0.0008 0.04 1 0.8 0.27 0 0.0271 0.17 20 0.20 2 0.0007 0.03 1 0.9 0.27 0 0.0055 0.03 Ave 0.20 1 0.0006 0.04 1 0.8 0.27 0 0.0064 0.04 +/- 2.82E-03 1 0.0002 0.01 0 0.0 0.00 0 0.0074 0.05 Min 0.19 1 0.0005 0.03 1 0.7 0.27 0 0.0000 0.00 Max 0.20 3 0.0011 0.07 1 0.9 0.27 0 0.0271 0.18 Cut 0.02 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 66 14 0 0 2 68 12 0 0 3 64 16 0 0 4 69 11 0 0 5 67 13 0 0 6 68 12 0 0 7 71 9 0 0 8 69 11 0 0 9 64 16 0 0 10 69 11 0 0 11 66 13 0 1 (LYS 13) 12 70 10 0 0 13 73 7 0 0 14 69 11 0 0 15 65 15 0 0 16 68 12 0 0 17 69 11 0 0 18 68 12 0 0 19 72 8 0 0 20 68 12 0 0 all 85.2% 14.8% 0.0% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 36 s Total computation time: 347 s *** ERROR: Illegal command "~". LAM 7.1.2/MPI 2 C++/ROMIO - Indiana University