======================= Check ======================== ------------------------------------------------------------ Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 807 chemical shifts. GLY 2 H QA HIS 3 H HE1 HIS 4 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 HIS 68 HE1 40 missing chemical shifts, completeness 91.8%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 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 1126 0.000 0.000 0.016 0.001 0 0.030 2 1423 0.000 0.000 0.001 0.000 0 0.030 3 1423 0.000 0.000 0.000 0.000 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 : cnoeabs.peaks Proton list: noec_sw Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2847 0.000 0.000 0.007 0.000 0 0.030 2 4115 0.000 0.000 0.001 0.000 0 0.030 3 4115 0.000 0.000 0.001 0.000 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. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 1 s, f = 2.30039. Structure minimized in 1 s, f = 1.14685. Structure minimized in 1 s, f = 1.87674. Structure minimized in 1 s, f = 1.25155. Structure minimized in 1 s, f = 2.95052. Structure minimized in 1 s, f = 0.856872. Structure minimized in 1 s, f = 2.16584. Structure minimized in 1 s, f = 1.31795. Structure minimized in 1 s, f = 1.29794. Structure minimized in 1 s, f = 2.00669. Structure minimized in 1 s, f = 2.33887. Structure minimized in 1 s, f = 1.46355. Structure minimized in 1 s, f = 1.30454. Structure minimized in 1 s, f = 0.890927. Structure minimized in 1 s, f = 1.49183. Structure minimized in 1 s, f = 1.01710. Structure minimized in 1 s, f = 2.39535. Structure minimized in 1 s, f = 1.28257. Structure minimized in 0 s, f = 1.57261. Structure minimized in 1 s, f = 1.86558. Structure minimized in 1 s, f = 1.61981. Structure minimized in 1 s, f = 1.69518. Structure minimized in 1 s, f = 2.87017. Structure minimized in 1 s, f = 0.954809. Structure minimized in 1 s, f = 1.61030. Structure minimized in 1 s, f = 1.73935. Structure minimized in 1 s, f = 3.65385. Structure minimized in 1 s, f = 2.24531. Structure minimized in 1 s, f = 1.82187. Structure minimized in 1 s, f = 2.03055. Structure minimized in 1 s, f = 0.894495. Structure minimized in 1 s, f = 1.41529. Structure minimized in 1 s, f = 1.87184. Structure minimized in 1 s, f = 2.28815. Structure minimized in 1 s, f = 0.867482. Structure minimized in 1 s, f = 1.36779. Structure minimized in 1 s, f = 1.16210. Structure minimized in 1 s, f = 0.441804. Structure minimized in 1 s, f = 1.59153. Structure minimized in 1 s, f = 2.53512. Structure minimized in 1 s, f = 1.36859. Structure minimized in 1 s, f = 1.94218. Structure minimized in 1 s, f = 1.64331. Structure minimized in 1 s, f = 0.952467. Structure minimized in 1 s, f = 1.56209. Structure minimized in 1 s, f = 1.78371. Structure minimized in 0 s, f = 1.10946. Structure minimized in 1 s, f = 1.32879. Structure minimized in 0 s, f = 0.755818. Structure minimized in 1 s, f = 0.786275. Structure minimized in 1 s, f = 0.731357. Structure minimized in 1 s, f = 1.91838. Structure minimized in 1 s, f = 2.43363. Structure minimized in 1 s, f = 2.09444. Structure minimized in 1 s, f = 1.83184. Structure minimized in 1 s, f = 1.80312. Structure minimized in 1 s, f = 1.41517. Structure minimized in 1 s, f = 1.63751. Structure minimized in 1 s, f = 0.824898. Structure minimized in 1 s, f = 1.60654. Structure minimized in 1 s, f = 1.84957. Structure minimized in 1 s, f = 1.15677. Structure minimized in 1 s, f = 2.84265. Structure minimized in 1 s, f = 0.708317. Structure minimized in 1 s, f = 0.815378. Structure minimized in 1 s, f = 0.893681. Structure minimized in 1 s, f = 1.38670. Structure minimized in 1 s, f = 2.12301. Structure minimized in 1 s, f = 1.77972. Structure minimized in 1 s, f = 1.42080. Structure minimized in 1 s, f = 1.76467. Structure minimized in 1 s, f = 2.69385. Structure minimized in 1 s, f = 1.14620. Structure minimized in 1 s, f = 0.906153. Structure minimized in 1 s, f = 1.52013. Structure minimized in 1 s, f = 1.33809. Structure minimized in 1 s, f = 1.75611. Structure minimized in 1 s, f = 1.91536. Structure minimized in 1 s, f = 1.66664. Structure minimized in 1 s, f = 2.92145. Structure minimized in 1 s, f = 2.62294. Structure minimized in 1 s, f = 1.21733. Structure minimized in 0 s, f = 2.42441. Structure minimized in 1 s, f = 1.91071. Structure minimized in 1 s, f = 2.06855. Structure minimized in 1 s, f = 0.569300. Structure minimized in 1 s, f = 1.73915. Structure minimized in 1 s, f = 1.18692. Structure minimized in 1 s, f = 1.60358. Structure minimized in 1 s, f = 1.40368. Structure minimized in 1 s, f = 1.67780. Structure minimized in 1 s, f = 1.73295. Structure minimized in 1 s, f = 1.24673. Structure minimized in 1 s, f = 2.07829. Structure minimized in 1 s, f = 1.10759. Structure minimized in 1 s, f = 2.04079. Structure minimized in 1 s, f = 0.684748. Structure minimized in 1 s, f = 1.62036. Structure minimized in 1 s, f = 1.12808. 100 structures finished in 5 s (0 s/structure). 20 structures selected. 13407 distance restraints added. 4396 of 13407 distance restraints, 4396 of 13407 assignments selected. 5014 of 13407 distance restraints, 5014 of 13407 assignments selected. Distance restraint file "cycle0.upl" written, 5014 upper limits, 5014 assignments. =================== NOE assignment cycle 1 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 4944 upper limits added, 34/59 at lower/upper bound, average 4.15 A. 957 duplicate distance restraints deleted. 1406 of 3987 distance restraints, 5233 of 12088 assignments selected. 1406 restraints: 2 unchanged, 1404 combined, 0 deleted. 3987 of 3987 distance restraints, 17312 of 17312 assignments selected. 913 distance restraints deleted. Distance restraint file "cycle1.upl" written, 3074 upper limits, 15444 assignments. Distance bounds: All : 3074 100.0% Intraresidue, |i-j|=0 : 486 15.8% Sequential, |i-j|=1 : 429 14.0% Short-range, |i-j|<=1 : 915 29.8% Medium-range, 1<|i-j|<5: 519 16.9% Long-range, |i-j|>=5 : 1640 53.4% Limit -2.99 A : 92 3.0% Limit 3.00-3.99 A : 1502 48.9% Limit 4.00-4.99 A : 1141 37.1% Limit 5.00-5.99 A : 282 9.2% Limit 6.00- A : 54 1.8% Ramachandran angle restraints for 76 residues added. Rotamer angle restraints for 128 residues added. Angle restraint file "cycle.aco" written, 1448 restraints for 280 angles. Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. 3 stereospecific assignments added. 3 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1448 restraints for 280 angles. Structure annealed in 27 s, f = 9.06187. Structure annealed in 27 s, f = 9.10125. Structure annealed in 27 s, f = 10.1822. Structure annealed in 29 s, f = 152.107. Structure annealed in 27 s, f = 8.99577. Structure annealed in 27 s, f = 12.6779. Structure annealed in 27 s, f = 10.1757. Structure annealed in 27 s, f = 10.4752. Structure annealed in 28 s, f = 13.5519. Structure annealed in 27 s, f = 8.43271. Structure annealed in 27 s, f = 12.7109. Structure annealed in 27 s, f = 9.70917. Structure annealed in 27 s, f = 10.5476. Structure annealed in 27 s, f = 9.69577. Structure annealed in 28 s, f = 9.20862. Structure annealed in 27 s, f = 8.58084. Structure annealed in 27 s, f = 7.98344. Structure annealed in 28 s, f = 9.83053. Structure annealed in 27 s, f = 10.0555. Structure annealed in 27 s, f = 11.4743. Structure annealed in 28 s, f = 9.72154. Structure annealed in 27 s, f = 10.4014. Structure annealed in 27 s, f = 9.26954. Structure annealed in 27 s, f = 9.58316. Structure annealed in 27 s, f = 9.62912. Structure annealed in 27 s, f = 8.64404. Structure annealed in 27 s, f = 11.6921. Structure annealed in 27 s, f = 8.90041. Structure annealed in 27 s, f = 9.72253. Structure annealed in 27 s, f = 8.79160. Structure annealed in 27 s, f = 8.96692. Structure annealed in 27 s, f = 10.1231. Structure annealed in 27 s, f = 9.80783. Structure annealed in 28 s, f = 9.92892. Structure annealed in 27 s, f = 11.1426. Structure annealed in 27 s, f = 9.02125. Structure annealed in 28 s, f = 11.0739. Structure annealed in 27 s, f = 9.62430. Structure annealed in 27 s, f = 8.38076. Structure annealed in 27 s, f = 9.66357. Structure annealed in 27 s, f = 9.28437. Structure annealed in 27 s, f = 11.1269. Structure annealed in 27 s, f = 10.4850. Structure annealed in 27 s, f = 11.2621. Structure annealed in 26 s, f = 8.49685. Structure annealed in 27 s, f = 8.73716. Structure annealed in 27 s, f = 9.12877. Structure annealed in 27 s, f = 11.3263. Structure annealed in 27 s, f = 11.1124. 50 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 7.98 192 0.0143 0.94 4 7.1 0.30 1 0.9174 5.97 2 8.38 169 0.0145 1.04 3 7.8 0.33 1 1.0570 8.17 3 8.43 186 0.0149 1.09 2 7.4 0.31 1 1.0798 7.70 4 8.50 177 0.0148 1.03 2 8.0 0.33 1 1.1322 8.35 5 8.58 182 0.0150 1.09 2 7.6 0.33 1 1.0123 7.47 6 8.64 180 0.0151 1.10 2 6.8 0.33 1 1.0095 8.09 7 8.74 179 0.0152 1.11 1 7.4 0.33 1 1.0671 6.72 8 8.79 184 0.0150 1.12 2 8.2 0.29 1 1.4058 12.17 9 8.90 161 0.0154 0.98 2 7.7 0.32 1 0.9243 5.20 10 8.97 184 0.0152 1.09 3 7.8 0.32 1 1.1484 7.95 11 9.00 182 0.0153 1.02 3 8.3 0.33 1 0.8897 5.75 12 9.02 170 0.0152 1.10 3 8.2 0.33 1 0.9934 7.14 13 9.06 180 0.0154 1.10 3 7.5 0.32 1 1.0377 7.86 14 9.10 174 0.0153 1.00 3 8.3 0.33 0 0.8556 4.63 15 9.13 188 0.0151 1.06 3 8.3 0.32 1 1.6354 14.12 16 9.21 184 0.0154 1.06 4 8.4 0.32 1 1.0425 6.99 17 9.27 181 0.0151 1.11 6 8.8 0.32 1 1.1165 8.05 18 9.28 189 0.0153 1.06 3 8.1 0.32 1 1.5881 13.20 19 9.58 187 0.0158 1.04 1 8.3 0.31 2 1.2545 7.88 20 9.62 174 0.0156 1.11 3 8.5 0.33 1 1.4503 11.76 Ave 8.91 180 0.0151 1.06 3 7.9 0.32 1 1.1309 8.26 +/- 0.40 7 0.0003 0.05 1 0.5 0.01 0 0.2186 2.52 Min 7.98 161 0.0143 0.94 1 6.8 0.29 0 0.8556 4.63 Max 9.62 192 0.0158 1.12 6 8.8 0.33 2 1.6354 14.12 Cut 0.02 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 78 s =================== NOE assignment cycle 2 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle1.upl" read, 3074 upper limits, 15444 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 4944 upper limits added, 34/58 at lower/upper bound, average 4.14 A. 1513 duplicate distance restraints deleted. 1222 of 3431 distance restraints, 1951 of 5771 assignments selected. 1217 restraints: 1 unchanged, 1216 combined, 0 deleted. 3426 of 3426 distance restraints, 7700 of 7700 assignments selected. 843 distance restraints deleted. Distance restraint file "cycle2.upl" written, 2583 upper limits, 6350 assignments. Distance bounds: All : 2583 100.0% Intraresidue, |i-j|=0 : 536 20.8% Sequential, |i-j|=1 : 557 21.6% Short-range, |i-j|<=1 : 1093 42.3% Medium-range, 1<|i-j|<5: 854 33.1% Long-range, |i-j|>=5 : 636 24.6% Limit -2.99 A : 80 3.1% Limit 3.00-3.99 A : 1294 50.1% Limit 4.00-4.99 A : 917 35.5% Limit 5.00-5.99 A : 239 9.3% Limit 6.00- A : 48 1.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. Distance restraint file "cycle2.upl" read, 2583 upper limits, 6350 assignments. 3 stereospecific assignments added. 3 stereospecific assignments added. 4 stereospecific assignments added. Structure annealed in 18 s, f = 7.03923. Structure annealed in 18 s, f = 6.94559. Structure annealed in 18 s, f = 7.74414. Structure annealed in 18 s, f = 9.59520. Structure annealed in 18 s, f = 7.38746. Structure annealed in 18 s, f = 8.20453. Structure annealed in 18 s, f = 6.68947. Structure annealed in 18 s, f = 7.93010. Structure annealed in 18 s, f = 9.36125. Structure annealed in 18 s, f = 7.01345. Structure annealed in 18 s, f = 7.55242. Structure annealed in 18 s, f = 6.92387. Structure annealed in 18 s, f = 8.24494. Structure annealed in 18 s, f = 7.14957. Structure annealed in 18 s, f = 8.05186. Structure annealed in 18 s, f = 10.5175. Structure annealed in 18 s, f = 7.41948. Structure annealed in 18 s, f = 7.78368. Structure annealed in 18 s, f = 6.81201. Structure annealed in 18 s, f = 6.71249. Structure annealed in 18 s, f = 6.49375. Structure annealed in 18 s, f = 8.52437. Structure annealed in 18 s, f = 8.25569. Structure annealed in 18 s, f = 7.12677. Structure annealed in 18 s, f = 7.73660. Structure annealed in 18 s, f = 8.29312. Structure annealed in 18 s, f = 7.47789. Structure annealed in 18 s, f = 7.35235. Structure annealed in 18 s, f = 7.94619. Structure annealed in 18 s, f = 8.41930. Structure annealed in 18 s, f = 9.95109. Structure annealed in 18 s, f = 7.20378. Structure annealed in 18 s, f = 7.69428. Structure annealed in 18 s, f = 6.45767. Structure annealed in 18 s, f = 7.00245. Structure annealed in 18 s, f = 11.4901. Structure annealed in 18 s, f = 7.69625. Structure annealed in 18 s, f = 7.74155. Structure annealed in 18 s, f = 9.00108. Structure annealed in 18 s, f = 8.60881. Structure annealed in 18 s, f = 8.07103. Structure annealed in 18 s, f = 7.49250. Structure annealed in 18 s, f = 7.15145. Structure annealed in 18 s, f = 13.4528. Structure annealed in 18 s, f = 7.50749. Structure annealed in 18 s, f = 6.94592. Structure annealed in 18 s, f = 31.5048. Structure annealed in 18 s, f = 8.28656. 50 structures finished in 19 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 6.46 157 0.0192 0.96 2 6.1 0.32 0 0.5502 2.60 2 6.49 151 0.0192 1.03 1 5.9 0.33 0 0.5934 2.44 3 6.69 166 0.0196 1.01 1 5.8 0.33 0 0.6309 3.15 4 6.71 156 0.0194 0.88 4 6.3 0.32 0 0.5690 2.54 5 6.81 162 0.0197 0.96 2 6.1 0.32 0 0.7897 3.69 6 6.92 161 0.0196 1.00 3 6.4 0.32 0 0.5125 3.21 7 6.95 184 0.0196 0.88 2 7.7 0.32 0 0.6362 2.70 8 6.95 173 0.0197 0.93 2 7.0 0.33 0 0.6208 3.01 9 7.00 170 0.0199 1.01 1 6.8 0.32 0 0.6224 2.74 10 7.01 150 0.0194 1.01 4 7.2 0.32 0 0.6195 3.27 11 7.04 162 0.0196 1.00 3 7.3 0.33 0 0.5501 3.01 12 7.13 172 0.0201 1.00 2 7.0 0.33 0 0.7607 3.02 13 7.15 172 0.0202 1.00 1 6.8 0.32 0 0.5462 2.93 14 7.15 167 0.0200 0.97 1 7.8 0.33 0 0.6496 2.92 15 7.20 166 0.0201 0.95 1 7.0 0.33 0 0.7578 4.12 16 7.22 168 0.0199 1.01 3 7.6 0.32 0 0.5806 2.67 17 7.35 166 0.0208 1.01 1 6.2 0.21 0 0.5008 2.89 18 7.39 164 0.0202 1.00 3 7.7 0.33 0 0.6824 3.52 19 7.42 164 0.0205 0.95 2 6.6 0.32 0 0.7219 2.89 20 7.48 155 0.0201 0.95 1 8.1 0.32 0 0.7817 4.90 Ave 7.03 164 0.0199 0.98 2 6.9 0.32 0 0.6338 3.11 +/- 0.28 8 0.0004 0.04 1 0.7 0.02 0 0.0870 0.57 Min 6.46 150 0.0192 0.88 1 5.8 0.21 0 0.5008 2.44 Max 7.48 184 0.0208 1.03 4 8.1 0.33 0 0.7897 4.90 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: 32 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, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle2.upl" read, 2583 upper limits, 6350 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 4928 upper limits added, 34/58 at lower/upper bound, average 4.14 A. 1686 duplicate distance restraints deleted. 794 distance restraints deleted. Distance restraint file "cycle3.upl" written, 2448 upper limits, 3733 assignments. Distance bounds: All : 2448 100.0% Intraresidue, |i-j|=0 : 538 22.0% Sequential, |i-j|=1 : 537 21.9% Short-range, |i-j|<=1 : 1075 43.9% Medium-range, 1<|i-j|<5: 738 30.1% Long-range, |i-j|>=5 : 635 25.9% Limit -2.99 A : 70 2.9% Limit 3.00-3.99 A : 864 35.3% Limit 4.00-4.99 A : 895 36.6% Limit 5.00-5.99 A : 519 21.2% Limit 6.00- A : 93 3.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. Structure annealed in 14 s, f = 16.0418. Structure annealed in 14 s, f = 12.8022. Structure annealed in 14 s, f = 15.2349. Structure annealed in 14 s, f = 17.9514. Structure annealed in 14 s, f = 12.9373. Structure annealed in 14 s, f = 18.2829. Structure annealed in 14 s, f = 13.7671. Structure annealed in 15 s, f = 13.7397. Structure annealed in 14 s, f = 13.2945. Structure annealed in 14 s, f = 12.7018. Structure annealed in 14 s, f = 17.0869. Structure annealed in 14 s, f = 12.7537. Structure annealed in 14 s, f = 14.8432. Structure annealed in 14 s, f = 14.8473. Structure annealed in 14 s, f = 12.5711. Structure annealed in 14 s, f = 16.0967. Structure annealed in 14 s, f = 12.4081. Structure annealed in 14 s, f = 13.2776. Structure annealed in 14 s, f = 12.2507. Structure annealed in 14 s, f = 13.0491. Structure annealed in 14 s, f = 15.1906. Structure annealed in 14 s, f = 15.2970. Structure annealed in 14 s, f = 12.4682. Structure annealed in 14 s, f = 13.9473. Structure annealed in 14 s, f = 12.7017. Structure annealed in 14 s, f = 16.6739. Structure annealed in 14 s, f = 16.2206. Structure annealed in 14 s, f = 17.1859. Structure annealed in 14 s, f = 16.3274. Structure annealed in 14 s, f = 15.9447. Structure annealed in 14 s, f = 13.5231. Structure annealed in 14 s, f = 15.1241. Structure annealed in 14 s, f = 14.2424. Structure annealed in 14 s, f = 13.3203. Structure annealed in 14 s, f = 11.7770. Structure annealed in 14 s, f = 13.0819. Structure annealed in 14 s, f = 14.8457. Structure annealed in 14 s, f = 12.5311. Structure annealed in 14 s, f = 17.4995. Structure annealed in 14 s, f = 12.2074. Structure annealed in 14 s, f = 13.7202. Structure annealed in 14 s, f = 14.1491. Structure annealed in 14 s, f = 15.0530. Structure annealed in 14 s, f = 15.5842. Structure annealed in 14 s, f = 14.0102. Structure annealed in 14 s, f = 12.7596. Structure annealed in 14 s, f = 13.1980. Structure annealed in 14 s, f = 18.0937. 50 structures finished in 15 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 11.78 266 0.0344 0.91 5 10.8 0.32 2 1.0432 6.13 2 12.21 252 0.0349 0.94 5 11.3 0.32 2 1.0632 6.16 3 12.25 253 0.0349 0.89 5 11.3 0.32 2 1.0613 6.26 4 12.41 242 0.0356 0.88 3 10.9 0.33 2 1.0397 6.13 5 12.47 265 0.0351 0.90 4 11.8 0.33 2 1.0433 5.70 6 12.53 253 0.0356 0.88 3 11.4 0.33 2 1.0696 5.98 7 12.57 253 0.0358 0.93 4 11.2 0.32 2 1.1105 6.39 8 12.70 242 0.0356 0.84 6 11.3 0.33 1 1.0368 6.47 9 12.70 252 0.0358 0.89 5 10.9 0.33 2 1.1039 5.90 10 12.75 247 0.0362 0.91 4 10.3 0.33 2 1.0695 5.88 11 12.76 249 0.0359 0.94 5 11.4 0.33 2 1.0584 5.91 12 12.80 256 0.0361 0.93 2 11.6 0.33 2 1.0824 5.97 13 12.94 255 0.0363 0.92 3 11.4 0.33 2 1.0749 6.01 14 13.05 250 0.0357 0.91 7 12.5 0.33 1 0.9520 5.58 15 13.08 261 0.0364 0.96 2 12.0 0.33 2 1.1406 7.54 16 13.20 274 0.0362 0.96 3 12.0 0.33 2 1.1074 6.34 17 13.28 250 0.0365 0.91 7 11.8 0.33 2 1.0663 6.00 18 13.29 253 0.0361 0.89 3 12.1 0.37 2 1.1606 5.97 19 13.32 255 0.0370 0.90 3 10.7 0.33 1 1.0556 6.19 20 13.52 255 0.0370 0.89 4 11.2 0.33 2 1.1086 6.21 Ave 12.78 254 0.0359 0.91 4 11.4 0.33 2 1.0724 6.14 +/- 0.43 8 0.0006 0.03 1 0.5 0.01 0 0.0429 0.39 Min 11.78 242 0.0344 0.84 2 10.3 0.32 1 0.9520 5.58 Max 13.52 274 0.0370 0.96 7 12.5 0.37 2 1.1606 7.54 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: 26 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, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle3.upl" read, 2448 upper limits, 3733 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 4933 upper limits added, 32/62 at lower/upper bound, average 4.19 A. 1750 duplicate distance restraints deleted. 771 distance restraints deleted. Distance restraint file "cycle4.upl" written, 2412 upper limits, 3525 assignments. Distance bounds: All : 2412 100.0% Intraresidue, |i-j|=0 : 541 22.4% Sequential, |i-j|=1 : 527 21.8% Short-range, |i-j|<=1 : 1068 44.3% Medium-range, 1<|i-j|<5: 711 29.5% Long-range, |i-j|>=5 : 633 26.2% Limit -2.99 A : 61 2.5% Limit 3.00-3.99 A : 780 32.3% Limit 4.00-4.99 A : 886 36.7% Limit 5.00-5.99 A : 567 23.5% Limit 6.00- A : 114 4.7% Distance restraint file "cycle4.upl" read, 2412 upper limits, 3525 assignments. 3 stereospecific assignments added. Angle restraint file "cycle.aco" read, 1448 restraints for 280 angles. 50 structures selected. 50 random structures created (seed 434726). Structure annealed in 14 s, f = 1.41094. Structure annealed in 14 s, f = 1.05479. Structure annealed in 14 s, f = 2.90977. Structure annealed in 13 s, f = 1.68902. Structure annealed in 14 s, f = 2.48252. Structure annealed in 14 s, f = 0.573281. Structure annealed in 14 s, f = 1.64180. Structure annealed in 13 s, f = 0.931711. Structure annealed in 14 s, f = 0.555159. Structure annealed in 14 s, f = 2.46942. Structure annealed in 13 s, f = 0.694832. Structure annealed in 14 s, f = 0.599141. Structure annealed in 14 s, f = 3.24847. Structure annealed in 14 s, f = 0.800887. Structure annealed in 14 s, f = 0.694792. Structure annealed in 14 s, f = 107.296. Structure annealed in 13 s, f = 3.37819. Structure annealed in 14 s, f = 1.09587. Structure annealed in 14 s, f = 0.824842. Structure annealed in 14 s, f = 0.443680. Structure annealed in 14 s, f = 0.562683. Structure annealed in 14 s, f = 0.926687. Structure annealed in 14 s, f = 0.872250. Structure annealed in 13 s, f = 1.39339. Structure annealed in 13 s, f = 1.57195. Structure annealed in 14 s, f = 0.694669. Structure annealed in 14 s, f = 109.611. Structure annealed in 14 s, f = 1.30602. Structure annealed in 14 s, f = 1.77844. Structure annealed in 14 s, f = 1.24659. Structure annealed in 14 s, f = 0.500457. Structure annealed in 13 s, f = 1.34311. Structure annealed in 13 s, f = 1.22091. Structure annealed in 14 s, f = 0.513654. Structure annealed in 13 s, f = 0.457960. Structure annealed in 14 s, f = 1.84864. Structure annealed in 13 s, f = 0.550823. Structure annealed in 14 s, f = 1.18362. Structure annealed in 14 s, f = 1.21475. Structure annealed in 14 s, f = 2.34421. Structure annealed in 13 s, f = 0.710880. Structure annealed in 14 s, f = 1.13849. Structure annealed in 13 s, f = 0.855005. Structure annealed in 14 s, f = 0.780913. Structure annealed in 13 s, f = 0.423585. Structure annealed in 14 s, f = 0.587731. Structure annealed in 14 s, f = 0.402938. Structure annealed in 14 s, f = 0.483048. Structure annealed in 13 s, f = 1.35034. 50 structures finished in 15 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.40 26 0.0040 0.14 1 2.1 0.25 0 0.2271 1.08 2 0.42 27 0.0042 0.22 1 2.1 0.26 0 0.1550 0.97 3 0.44 27 0.0035 0.17 1 2.0 0.30 0 0.1346 0.63 4 0.46 23 0.0043 0.21 1 2.0 0.30 0 0.1513 0.78 5 0.48 34 0.0046 0.20 1 2.2 0.30 0 0.1676 0.62 6 0.50 31 0.0043 0.20 1 2.3 0.30 0 0.1572 0.82 7 0.51 33 0.0047 0.15 1 2.2 0.31 0 0.2219 1.04 8 0.55 23 0.0049 0.30 1 2.4 0.26 0 0.2475 1.47 9 0.56 36 0.0048 0.21 1 2.4 0.31 0 0.2283 1.06 10 0.56 31 0.0056 0.28 1 2.2 0.29 0 0.2602 1.11 11 0.57 41 0.0051 0.19 1 2.7 0.25 0 0.2085 1.15 12 0.59 31 0.0064 0.31 1 2.2 0.24 0 0.2068 0.95 13 0.60 32 0.0050 0.19 1 2.7 0.31 0 0.1954 0.91 14 0.69 31 0.0067 0.32 1 2.1 0.30 0 0.1412 0.80 15 0.69 27 0.0070 0.32 1 2.0 0.31 0 0.1449 0.60 16 0.69 39 0.0060 0.28 1 2.7 0.30 0 0.1747 1.12 17 0.71 43 0.0063 0.30 1 3.0 0.27 0 0.1304 0.82 18 0.78 32 0.0068 0.32 1 2.6 0.31 0 0.2323 1.24 19 0.80 42 0.0067 0.31 1 2.6 0.31 0 0.2797 1.54 20 0.82 35 0.0075 0.40 1 3.0 0.25 0 0.1807 0.93 Ave 0.59 32 0.0054 0.25 1 2.4 0.29 0 0.1923 0.98 +/- 0.13 6 0.0011 0.07 0 0.3 0.02 0 0.0437 0.25 Min 0.40 23 0.0035 0.14 1 2.0 0.24 0 0.1304 0.60 Max 0.82 43 0.0075 0.40 1 3.0 0.31 0 0.2797 1.54 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: 26 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, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle4.upl" read, 2412 upper limits, 3525 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 4932 upper limits added, 32/64 at lower/upper bound, average 4.19 A. 1865 duplicate distance restraints deleted. 733 distance restraints deleted. Distance restraint file "cycle5.upl" written, 2334 upper limits, 3181 assignments. Distance bounds: All : 2334 100.0% Intraresidue, |i-j|=0 : 537 23.0% Sequential, |i-j|=1 : 519 22.2% Short-range, |i-j|<=1 : 1056 45.2% Medium-range, 1<|i-j|<5: 688 29.5% Long-range, |i-j|>=5 : 590 25.3% Limit -2.99 A : 64 2.7% Limit 3.00-3.99 A : 741 31.7% Limit 4.00-4.99 A : 840 36.0% Limit 5.00-5.99 A : 572 24.5% Limit 6.00- A : 113 4.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. 3 stereospecific assignments added. 3 stereospecific assignments added. 2 stereospecific assignments added. 4 stereospecific assignments added. 50 structures selected. 50 random structures created (seed 434726). Structure annealed in 13 s, f = 0.191847. Structure annealed in 13 s, f = 1.27527. Structure annealed in 13 s, f = 1.52883. Structure annealed in 13 s, f = 0.498976. Structure annealed in 13 s, f = 0.702784. Structure annealed in 13 s, f = 0.313995. Structure annealed in 13 s, f = 0.175284. Structure annealed in 13 s, f = 0.263836. Structure annealed in 13 s, f = 1.16498. Structure annealed in 13 s, f = 7.21486. Structure annealed in 13 s, f = 2.05238. Structure annealed in 13 s, f = 0.208668. Structure annealed in 13 s, f = 0.309618. Structure annealed in 13 s, f = 1.22903. Structure annealed in 13 s, f = 0.194067. Structure annealed in 13 s, f = 0.172223. Structure annealed in 13 s, f = 0.510241. Structure annealed in 13 s, f = 0.384905. Structure annealed in 13 s, f = 10.4623. Structure annealed in 13 s, f = 1.02176. Structure annealed in 13 s, f = 1.26228. Structure annealed in 13 s, f = 0.277816. Structure annealed in 13 s, f = 0.197487. Structure annealed in 13 s, f = 0.254858. Structure annealed in 13 s, f = 1.34968. Structure annealed in 13 s, f = 107.731. Structure annealed in 13 s, f = 0.236727. Structure annealed in 13 s, f = 0.629639. Structure annealed in 13 s, f = 0.688420. Structure annealed in 13 s, f = 0.274983. Structure annealed in 13 s, f = 2.10604. Structure annealed in 13 s, f = 1.13027. Structure annealed in 13 s, f = 0.494903. Structure annealed in 13 s, f = 0.377023. Structure annealed in 13 s, f = 0.269195. Structure annealed in 13 s, f = 0.289715. Structure annealed in 13 s, f = 0.584521. Structure annealed in 13 s, f = 1.09904. Structure annealed in 13 s, f = 0.177016. Structure annealed in 13 s, f = 1.22971. Structure annealed in 13 s, f = 0.968118. Structure annealed in 13 s, f = 0.154944. Structure annealed in 13 s, f = 1.30839. Structure annealed in 13 s, f = 0.311880. Structure annealed in 13 s, f = 0.162999. Structure annealed in 13 s, f = 113.500. Structure annealed in 13 s, f = 0.903300. 50 structures finished in 14 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.15 3 0.0017 0.12 1 0.7 0.23 0 0.0470 0.32 2 0.16 3 0.0016 0.11 1 0.8 0.24 0 0.0428 0.24 3 0.17 7 0.0023 0.16 0 0.9 0.18 0 0.1786 1.67 4 0.18 6 0.0018 0.12 1 0.8 0.24 0 0.0346 0.24 5 0.18 4 0.0017 0.11 1 0.8 0.24 0 0.0303 0.28 6 0.19 6 0.0019 0.11 1 1.0 0.25 0 0.0459 0.25 7 0.19 7 0.0019 0.11 1 1.1 0.25 0 0.0493 0.25 8 0.20 7 0.0024 0.11 1 1.2 0.20 0 0.0425 0.23 9 0.21 6 0.0024 0.12 1 1.0 0.25 0 0.0432 0.34 10 0.24 5 0.0017 0.10 1 1.3 0.25 0 0.0705 0.53 11 0.25 4 0.0039 0.28 1 0.9 0.24 0 0.0445 0.32 12 0.26 5 0.0039 0.28 1 0.9 0.23 0 0.1189 0.92 13 0.27 3 0.0017 0.12 1 1.3 0.24 0 0.0422 0.24 14 0.27 11 0.0031 0.18 1 1.3 0.25 0 0.0803 0.57 15 0.28 9 0.0027 0.12 1 1.4 0.27 0 0.1438 1.27 16 0.29 5 0.0047 0.31 0 0.9 0.18 0 0.0376 0.25 17 0.31 4 0.0025 0.17 2 1.0 0.27 0 0.0386 0.31 18 0.31 13 0.0035 0.20 1 1.5 0.24 0 0.0711 0.45 19 0.31 19 0.0039 0.20 1 1.6 0.20 0 0.0990 0.90 20 0.31 10 0.0037 0.25 1 1.4 0.26 0 0.0871 0.81 Ave 0.24 7 0.0027 0.16 1 1.1 0.23 0 0.0674 0.52 +/- 5.47E-02 4 0.0009 0.07 0 0.3 0.03 0 0.0392 0.39 Min 0.15 3 0.0016 0.10 0 0.7 0.18 0 0.0303 0.23 Max 0.31 19 0.0047 0.31 2 1.6 0.27 0 0.1786 1.67 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: 25 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, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle5.upl" read, 2334 upper limits, 3181 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 4928 upper limits added, 32/66 at lower/upper bound, average 4.19 A. 1916 duplicate distance restraints deleted. 727 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2285 upper limits, 2963 assignments. Distance bounds: All : 2285 100.0% Intraresidue, |i-j|=0 : 538 23.5% Sequential, |i-j|=1 : 510 22.3% Short-range, |i-j|<=1 : 1048 45.9% Medium-range, 1<|i-j|<5: 668 29.2% Long-range, |i-j|>=5 : 569 24.9% Limit -2.99 A : 63 2.8% Limit 3.00-3.99 A : 730 31.9% Limit 4.00-4.99 A : 828 36.2% Limit 5.00-5.99 A : 551 24.1% Limit 6.00- A : 109 4.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Distance restraint file "cycle6.upl" read, 2285 upper limits, 2963 assignments. Angle restraint file "cycle.aco" read, 1448 restraints for 280 angles. 50 structures selected. 50 random structures created (seed 434726). Structure annealed in 13 s, f = 1.64457. Structure annealed in 13 s, f = 0.171736. Structure annealed in 13 s, f = 1.17920. Structure annealed in 13 s, f = 0.249493. Structure annealed in 13 s, f = 1.04365. Structure annealed in 13 s, f = 0.246248. Structure annealed in 13 s, f = 0.853564. Structure annealed in 13 s, f = 1.23562. Structure annealed in 13 s, f = 6.469747E-02. Structure annealed in 13 s, f = 6.475337E-02. Structure annealed in 13 s, f = 1.12570. Structure annealed in 13 s, f = 0.565082. Structure annealed in 13 s, f = 0.839515. Structure annealed in 13 s, f = 8.738624E-02. Structure annealed in 13 s, f = 0.399898. Structure annealed in 13 s, f = 0.184825. Structure annealed in 13 s, f = 1.46863. Structure annealed in 13 s, f = 0.776475. Structure annealed in 13 s, f = 1.16885. Structure annealed in 13 s, f = 0.584810. Structure annealed in 13 s, f = 0.136702. Structure annealed in 13 s, f = 0.179738. Structure annealed in 13 s, f = 0.168523. Structure annealed in 13 s, f = 0.998371. Structure annealed in 13 s, f = 0.304429. Structure annealed in 13 s, f = 0.532725. Structure annealed in 13 s, f = 1.14648. Structure annealed in 13 s, f = 0.177321. Structure annealed in 13 s, f = 0.195940. Structure annealed in 13 s, f = 1.57527. Structure annealed in 13 s, f = 152.765. Structure annealed in 13 s, f = 1.09935. Structure annealed in 13 s, f = 0.805103. Structure annealed in 13 s, f = 115.517. Structure annealed in 13 s, f = 0.343859. Structure annealed in 13 s, f = 0.179791. Structure annealed in 13 s, f = 0.710327. Structure annealed in 13 s, f = 1.17460. Structure annealed in 13 s, f = 5.354419E-02. Structure annealed in 13 s, f = 0.447528. Structure annealed in 13 s, f = 8.678099E-02. Structure annealed in 13 s, f = 0.450048. Structure annealed in 13 s, f = 0.197417. Structure annealed in 13 s, f = 0.222015. Structure annealed in 13 s, f = 0.411518. Structure annealed in 13 s, f = 1.64902. Structure annealed in 13 s, f = 0.960115. Structure annealed in 13 s, f = 0.582643. Structure annealed in 13 s, f = 0.611331. 50 structures finished in -62 s (-1 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 5.35E-02 2 0.0012 0.09 0 0.5 0.08 0 0.0080 0.08 2 6.47E-02 3 0.0013 0.07 0 0.5 0.14 0 0.0339 0.22 3 6.48E-02 4 0.0013 0.07 0 0.5 0.15 0 0.0299 0.18 4 8.68E-02 2 0.0017 0.12 0 0.5 0.17 0 0.0236 0.14 5 8.74E-02 4 0.0014 0.08 0 0.6 0.14 0 0.0483 0.40 6 0.14 4 0.0024 0.16 0 0.6 0.19 0 0.0451 0.42 7 0.17 5 0.0034 0.24 0 0.8 0.18 0 0.0441 0.24 8 0.17 9 0.0034 0.16 0 0.8 0.14 0 0.1211 1.15 9 0.18 3 0.0012 0.06 0 0.9 0.19 0 0.0105 0.07 10 0.18 19 0.0022 0.07 0 1.3 0.17 0 0.1288 1.06 11 0.18 11 0.0023 0.11 0 1.3 0.14 0 0.1520 1.17 12 0.18 5 0.0029 0.19 0 0.9 0.18 0 0.0815 0.67 13 0.20 8 0.0042 0.24 0 0.8 0.16 0 0.0516 0.44 14 0.20 9 0.0028 0.15 0 0.9 0.20 0 0.0447 0.40 15 0.22 9 0.0047 0.30 0 0.7 0.14 0 0.1696 1.39 16 0.25 5 0.0045 0.33 0 0.8 0.17 0 0.0155 0.12 17 0.25 8 0.0055 0.28 0 0.6 0.11 0 0.0841 0.61 18 0.30 5 0.0031 0.18 1 1.0 0.22 0 0.0323 0.28 19 0.34 10 0.0049 0.28 0 1.4 0.17 0 0.0651 0.43 20 0.40 13 0.0063 0.33 0 1.0 0.17 0 0.0995 0.65 Ave 0.19 7 0.0030 0.18 0 0.8 0.16 0 0.0645 0.51 +/- 9.04E-02 4 0.0015 0.09 0 0.3 0.03 0 0.0463 0.39 Min 5.35E-02 2 0.0012 0.06 0 0.5 0.08 0 0.0080 0.07 Max 0.40 19 0.0063 0.33 1 1.4 0.22 0 0.1696 1.39 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: -52 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, 86 residues. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. 1423 of 1423 peaks, 1423 of 1423 assignments selected. Volume of 1423 peaks set. Calibration constant for peak list 1: 1.27E+07 Upper limit set for 1423 peaks. Distance bounds: All : 1423 100.0% Intraresidue, |i-j|=0 : 467 32.8% Sequential, |i-j|=1 : 467 32.8% Short-range, |i-j|<=1 : 934 65.6% Medium-range, 1<|i-j|<5: 192 13.5% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 148 10.4% Limit 3.00-3.99 A : 605 42.5% Limit 4.00-4.99 A : 416 29.2% Limit 5.00-5.99 A : 218 15.3% Limit 6.00- A : 31 2.2% Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "cnoeabs.peaks" read, 4115 peaks, 2847 assignments. 4115 of 5538 peaks, 4115 of 5538 assignments selected. Volume of 4115 peaks set. Calibration constant for peak list 2: 1.78E+07 Upper limit set for 4115 peaks. Distance bounds: All : 4115 100.0% Intraresidue, |i-j|=0 : 2386 58.0% Sequential, |i-j|=1 : 289 7.0% Short-range, |i-j|<=1 : 2675 65.0% Medium-range, 1<|i-j|<5: 172 4.2% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 725 17.6% Limit 3.00-3.99 A : 1559 37.9% Limit 4.00-4.99 A : 1202 29.2% Limit 5.00-5.99 A : 514 12.5% Limit 6.00- A : 109 2.6% 5538 of 5538 peaks, 5538 of 5538 assignments selected. 0 of 5538 peaks, 0 of 5538 assignments selected. Assignment of 5538 peaks deleted. 5538 of 5538 peaks, 5538 of 5538 assignments selected. Distance restraint file "cycle6.upl" read, 2285 upper limits, 2963 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 5014 upper limits, 5014 assignments. 1423 of 5538 peaks, 1657 of 7943 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1423 peaks, 1642 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1423 peaks, 1126 assignments. 4115 of 5538 peaks, 6286 of 7943 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 4115 peaks, 6252 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 4115 peaks, 2847 assignments. 4928 upper limits added, 32/67 at lower/upper bound, average 4.19 A. 1918 duplicate distance restraints deleted. 765 ambiguous distance restraints replaced by 1270 unambiguous ones. 1166 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2349 upper limits, 2349 assignments. Distance bounds: All : 2349 100.0% Intraresidue, |i-j|=0 : 520 22.1% Sequential, |i-j|=1 : 523 22.3% Short-range, |i-j|<=1 : 1043 44.4% Medium-range, 1<|i-j|<5: 693 29.5% Long-range, |i-j|>=5 : 613 26.1% Limit -2.99 A : 46 2.0% Limit 3.00-3.99 A : 664 28.3% Limit 4.00-4.99 A : 761 32.4% Limit 5.00-5.99 A : 593 25.2% Limit 6.00- A : 282 12.0% 50 structures selected. 50 random structures created (seed 434726). Structure annealed in 12 s, f = 0.138257. Structure annealed in 12 s, f = 7.87754. Structure annealed in 12 s, f = 0.348060. Structure annealed in 12 s, f = 7.63473. Structure annealed in 12 s, f = 5.608540E-02. Structure annealed in 12 s, f = 7.208623E-02. Structure annealed in 12 s, f = 0.656714. Structure annealed in 12 s, f = 0.117902. Structure annealed in 12 s, f = 0.525365. Structure annealed in 12 s, f = 3.101450E-02. Structure annealed in 12 s, f = 7.64750. Structure annealed in 12 s, f = 1.22619. Structure annealed in 12 s, f = 1.01444. Structure annealed in 12 s, f = 3.225065E-02. Structure annealed in 12 s, f = 0.206645. Structure annealed in 12 s, f = 0.821163. Structure annealed in 12 s, f = 0.309404. Structure annealed in 12 s, f = 1.49222. Structure annealed in 12 s, f = 0.145522. Structure annealed in 12 s, f = 6.705716E-02. Structure annealed in 12 s, f = 5.542158E-02. Structure annealed in 12 s, f = 0.890277. Structure annealed in 12 s, f = 0.565855. Structure annealed in 12 s, f = 6.918403E-02. Structure annealed in 12 s, f = 0.936752. Structure annealed in 12 s, f = 0.936175. Structure annealed in 12 s, f = 0.563421. Structure annealed in 12 s, f = 0.366330. Structure annealed in 12 s, f = 7.63086. Structure annealed in 12 s, f = 6.923073E-02. Structure annealed in 12 s, f = 1.20914. Structure annealed in 12 s, f = 0.131382. Structure annealed in 12 s, f = 2.70571. Structure annealed in 12 s, f = 127.792. Structure annealed in 12 s, f = 1.24475. Structure annealed in 12 s, f = 3.960295E-02. Structure annealed in 12 s, f = 138.568. Structure annealed in 12 s, f = 1.93579. Structure annealed in 12 s, f = 9.021956E-02. Structure annealed in 12 s, f = 1.36643. Structure annealed in 12 s, f = 8.22610. Structure annealed in 12 s, f = 0.138450. Structure annealed in 12 s, f = 4.17493. Structure annealed in 12 s, f = 7.63322. Structure annealed in 12 s, f = 6.577085E-02. Structure annealed in 12 s, f = 0.127742. Structure annealed in 12 s, f = 3.194756E-02. Structure annealed in 12 s, f = 0.224439. Structure annealed in 12 s, f = 0.238251. 50 structures finished in 90 s (1 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.10E-02 2 0.0011 0.07 0 0.4 0.09 0 0.0170 0.12 2 3.20E-02 1 0.0009 0.05 0 0.4 0.08 0 0.0443 0.40 3 3.23E-02 3 0.0021 0.13 0 0.3 0.04 0 0.0519 0.38 4 3.26E-02 1 0.0008 0.05 0 0.4 0.08 0 0.0047 0.05 5 3.96E-02 3 0.0024 0.14 0 0.2 0.04 0 0.1312 0.86 6 5.54E-02 3 0.0024 0.16 0 0.5 0.06 0 0.0152 0.14 7 5.61E-02 6 0.0020 0.09 0 0.5 0.10 0 0.0471 0.39 8 6.58E-02 3 0.0024 0.14 0 0.5 0.09 0 0.1736 1.03 9 6.71E-02 5 0.0026 0.16 0 0.4 0.10 0 0.1641 1.55 10 6.92E-02 5 0.0019 0.08 0 0.5 0.13 0 0.0144 0.11 11 6.92E-02 6 0.0019 0.08 0 0.5 0.13 0 0.0542 0.48 12 7.21E-02 8 0.0020 0.10 0 0.6 0.10 0 0.1733 1.39 13 9.02E-02 6 0.0029 0.17 0 0.7 0.10 0 0.0182 0.10 14 0.12 5 0.0027 0.12 0 0.8 0.11 0 0.1059 0.72 15 0.13 8 0.0040 0.16 0 0.6 0.10 0 0.0693 0.55 16 0.13 7 0.0029 0.16 0 0.7 0.15 0 0.0411 0.34 17 0.14 6 0.0028 0.15 0 0.8 0.13 0 0.1018 0.95 18 0.14 6 0.0027 0.16 0 1.0 0.12 0 0.0660 0.36 19 0.15 7 0.0029 0.16 0 0.7 0.13 0 0.0856 0.82 20 0.21 9 0.0036 0.15 0 1.1 0.13 0 0.1372 0.93 Ave 8.59E-02 5 0.0023 0.12 0 0.6 0.10 0 0.0758 0.58 +/- 4.78E-02 2 0.0008 0.04 0 0.2 0.03 0 0.0542 0.42 Min 3.10E-02 1 0.0008 0.05 0 0.2 0.04 0 0.0047 0.05 Max 0.21 9 0.0040 0.17 0 1.1 0.15 0 0.1736 1.55 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: 102 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 86 residues. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2349 upper limits, 2349 assignments. Chemical shift list "noec_sw.prot" read, 807 chemical shifts. Peak list "nnoeabs.peaks" read, 1423 peaks, 1126 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 PRO HB2 HB3 1.1926 20 ******************** swapped 11 PRO HG2 HG3 0.4357 20 ******************** swapped 13 GLU HG2 HG3 0.3537 20 -------------------- as input 16 ARG HB2 HB3 0.7244 20 ******************** swapped 17 LEU HB2 HB3 0.2716 20 -------------------- as input 17 LEU QD1 QD2 20.3205 20 -------------------- as input 19 ILE HG12 HG13 2.3039 20 ******************** swapped 20 LEU HB2 HB3 1.6864 20 -------------------- as input 20 LEU QD1 QD2 23.7856 20 -------------------- as input 21 LYS HB2 HB3 0.5010 20 -------------------- as input 21 LYS HG2 HG3 0.3172 20 -------------------- as input 21 LYS HD2 HD3 0.7312 20 -------------------- as input 22 ILE HG12 HG13 0.3006 20 ******************** swapped 26 LYS HB2 HB3 0.6787 20 -------------------- as input 27 MET HG2 HG3 0.8895 20 -------------------- as input 28 ASN HB2 HB3 0.6940 20 ******************** swapped 28 ASN HD21 HD22 0.2044 20 ******************** swapped 29 LEU HB2 HB3 0.3998 20 -------------------- as input 29 LEU QD1 QD2 16.8626 20 -------------------- as input 33 ILE HG12 HG13 2.4235 20 -------------------- as input 34 ASN HD21 HD22 0.4866 20 ******************** swapped 35 LEU HB2 HB3 1.3681 20 -------------------- as input 35 LEU QD1 QD2 21.1586 20 -------------------- as input 36 ARG HB2 HB3 0.4357 20 -------------------- as input 37 LYS HB2 HB3 3.8897 20 -------------------- as input 37 LYS HG2 HG3 4.3377 20 -------------------- as input 37 LYS HD2 HD3 4.3226 20 -------------------- as input 38 ILE HG12 HG13 3.1766 20 ******************** swapped 40 GLU HB2 HB3 0.3998 20 -------------------- as input 41 LEU HB2 HB3 1.5707 20 -------------------- as input 41 LEU QD1 QD2 26.5492 20 -------------------- as input 43 PRO HG2 HG3 0.3536 20 ******************** swapped 50 VAL QG1 QG2 21.4704 20 -------------------- as input 52 GLY HA2 HA3 0.2745 20 -------------------- as input 53 VAL QG1 QG2 35.4441 20 -------------------- as input 58 GLY HA2 HA3 0.6420 20 -------------------- as input 59 MET HB2 HB3 2.1045 20 ******************** swapped 59 MET HG2 HG3 0.7429 20 -------------------- as input 62 LEU HB2 HB3 5.8825 20 -------------------- as input 62 LEU QD1 QD2 15.4541 20 -------------------- as input 63 ARG HB2 HB3 1.9480 20 -------------------- as input 63 ARG HG2 HG3 0.2277 20 ******************** swapped 64 GLU HB2 HB3 2.2758 20 ******************** swapped 64 GLU HG2 HG3 0.3618 20 -------------------- as input 66 ARG HB2 HB3 1.7901 20 -------------------- as input 66 ARG HG2 HG3 3.0018 20 -------------------- as input 67 VAL QG1 QG2 10.1722 20 -------------------- as input 69 VAL QG1 QG2 27.9659 20 -------------------- as input 71 GLN HB2 HB3 0.5525 20 ******************** swapped 72 GLU HB2 HB3 0.9650 20 -------------------- as input 74 PHE HB2 HB3 0.7559 20 -------------------- as input 75 GLU HG2 HG3 0.6757 20 ******************** swapped 76 MET HB2 HB3 1.1914 20 ******************** swapped 78 VAL QG1 QG2 18.2831 20 -------------------- as input 80 LYS HB2 HB3 0.7211 20 -------------------- as input 80 LYS HG2 HG3 1.0163 20 -------------------- as input 81 VAL QG1 QG2 49.3050 20 -------------------- as input 82 MET HB2 HB3 0.9273 20 ******************** swapped 58 stereo pairs assigned. Chemical shift list "noec_sw-final.prot" written, 807 chemical shifts. Macro file "finalstereo.cya" written, 58 stereospecific assignments. Number of modified restraints: 2395 Distance restraint file "final.upl" written, 2395 upper limits, 2395 assignments. Distance bounds: All : 2395 100.0% Intraresidue, |i-j|=0 : 537 22.4% Sequential, |i-j|=1 : 526 22.0% Short-range, |i-j|<=1 : 1063 44.4% Medium-range, 1<|i-j|<5: 707 29.5% Long-range, |i-j|>=5 : 625 26.1% Limit -2.99 A : 45 1.9% Limit 3.00-3.99 A : 705 29.4% Limit 4.00-4.99 A : 820 34.2% Limit 5.00-5.99 A : 598 25.0% Limit 6.00- A : 227 9.5% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Angle restraint file "talos2.aco" read, 96 restraints for 96 angles. 0 stereospecific assignments added. Structure annealed in 12 s, f = 0.207549. Structure annealed in 12 s, f = 2.14395. Structure annealed in 12 s, f = 1.943552E-02. Structure annealed in 12 s, f = 0.313566. Structure annealed in 12 s, f = 0.128166. Structure annealed in 12 s, f = 2.884428E-02. Structure annealed in 12 s, f = 3.102344E-02. Structure annealed in 12 s, f = 3.365384E-02. Structure annealed in 12 s, f = 3.160645E-02. Structure annealed in 12 s, f = 0.229818. Structure annealed in 12 s, f = 2.924263E-02. Structure annealed in 12 s, f = 0.282711. Structure annealed in 12 s, f = 0.159879. Structure annealed in 13 s, f = 1.11645. Structure annealed in 12 s, f = 1.205715E-02. Structure annealed in 12 s, f = 3.494872E-03. Structure annealed in 12 s, f = 0.935917. Structure annealed in 12 s, f = 6.639815E-02. Structure annealed in 12 s, f = 8.781720E-02. Structure annealed in 12 s, f = 0.709298. Structure annealed in 13 s, f = 0.113724. Structure annealed in 12 s, f = 7.179352E-03. Structure annealed in 12 s, f = 0.776266. Structure annealed in 12 s, f = 0.113464. Structure annealed in 12 s, f = 3.069739E-02. Structure annealed in 12 s, f = 1.915646E-02. Structure annealed in 12 s, f = 5.635585E-02. Structure annealed in 12 s, f = 0.511353. Structure annealed in 12 s, f = 0.831640. Structure annealed in 12 s, f = 5.536656E-02. Structure annealed in 12 s, f = 5.600345E-02. Structure annealed in 12 s, f = 9.818537E-02. Structure annealed in 12 s, f = 0.698369. Structure annealed in 12 s, f = 2.385199E-03. Structure annealed in 12 s, f = 5.896140E-02. Structure annealed in 12 s, f = 1.199488E-02. Structure annealed in 12 s, f = 4.837422E-02. Structure annealed in 12 s, f = 4.701620E-02. Structure annealed in 12 s, f = 8.728975E-02. Structure annealed in 12 s, f = 1.223671E-02. Structure annealed in 12 s, f = 125.219. Structure annealed in 12 s, f = 3.725027E-02. Structure annealed in 12 s, f = 2.467492E-02. Structure annealed in 12 s, f = 9.205757E-02. Structure annealed in 12 s, f = 0.404813. 50 structures finished in 14 s (0 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 2.38E-03 0 0.0000 0.00 0 0.1 0.03 0 0.0142 0.14 2 3.50E-03 0 0.0001 0.01 0 0.1 0.03 0 0.0098 0.09 3 7.18E-03 2 0.0007 0.04 0 0.1 0.03 0 0.0392 0.30 4 1.20E-02 2 0.0010 0.05 0 0.2 0.03 0 0.0861 0.58 5 1.21E-02 0 0.0001 0.01 0 0.2 0.06 0 0.0143 0.14 6 1.22E-02 1 0.0006 0.04 0 0.3 0.05 0 0.0101 0.08 7 1.92E-02 3 0.0008 0.04 0 0.2 0.06 0 0.1358 1.17 8 1.92E-02 1 0.0005 0.03 0 0.3 0.07 0 0.0141 0.14 9 1.94E-02 1 0.0005 0.04 0 0.2 0.06 0 0.1538 1.35 10 2.47E-02 0 0.0003 0.01 0 0.4 0.06 0 0.0466 0.36 11 2.89E-02 1 0.0007 0.05 0 0.4 0.07 0 0.0161 0.14 12 2.92E-02 1 0.0004 0.02 0 0.4 0.08 0 0.0085 0.05 13 3.07E-02 0 0.0001 0.01 0 0.4 0.07 0 0.0255 0.17 14 3.10E-02 2 0.0007 0.04 0 0.3 0.07 0 0.1530 1.36 15 3.16E-02 2 0.0007 0.04 0 0.4 0.06 0 0.1534 1.36 16 3.37E-02 0 0.0005 0.02 0 0.5 0.07 0 0.0048 0.04 17 3.73E-02 1 0.0008 0.05 0 0.5 0.08 0 0.0130 0.12 18 4.18E-02 2 0.0015 0.09 0 0.5 0.08 0 0.1360 0.80 19 4.70E-02 1 0.0023 0.17 0 0.2 0.06 0 0.0000 0.00 20 4.84E-02 4 0.0011 0.04 0 0.5 0.08 0 0.1698 1.49 Ave 2.46E-02 1 0.0007 0.04 0 0.3 0.06 0 0.0602 0.49 +/- 1.34E-02 1 0.0005 0.04 0 0.1 0.02 0 0.0620 0.53 Min 2.38E-03 0 0.0000 0.00 0 0.1 0.03 0 0.0000 0.00 Max 4.84E-02 4 0.0023 0.17 0 0.5 0.08 0 0.1698 1.49 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 67 9 0 0 2 65 11 0 0 3 68 8 0 0 4 66 10 0 0 5 65 11 0 0 6 61 15 0 0 7 67 9 0 0 8 68 8 0 0 9 62 13 1 0 10 64 12 0 0 11 68 8 0 0 12 66 10 0 0 13 65 11 0 0 14 66 10 0 0 15 64 12 0 0 16 68 8 0 0 17 66 10 0 0 18 65 11 0 0 19 66 10 0 0 20 67 9 0 0 all 86.4% 13.5% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 21 s Total computation time: 268 s *** ERROR: Illegal command "~".