======================= Check ======================== Chemical shift list "noec.prot" read, 880 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ILE 2 H HA HB QG2 QG1 QD1 GLY 3 H QA MET 4 H HA QB QG QE SER 5 H HA QB GLU 6 H HA QB QG LYS 7 H HA QB QG QD QE ARG 8 H HA QB QG QD GLY 9 H QA GLU 10 H GLN 16 H HG3 ASN 17 H HIS 24 HE1 ASN 25 H GLU 32 H ASP 41 H ILE 42 H LYS 45 H TYR 55 H GLY 56 H PHE 64 HZ ASN 68 HB2 GLN 69 H HA QB QG LYS 70 H HA QB QG QD QE ALA 71 H HA QB THR 72 H HA PHE 73 H GLU 74 H HB3 HG2 THR 75 H LYS 76 H ASN 89 H HA QB PHE 90 H GLY 91 H QA CYSS 92 H PHE 95 HZ ARG 101 H HA QB QG QD LYS 102 H HA QB QG QD QE LEU 103 H GLU 104 H HG3 HIS 105 H HA QB HD2 HE1 HIS 106 H HA QB HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 125 missing chemical shifts, completeness 79.7%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB GLN 16 66.460 17.28 29.31 2.15 24.62 35.80 CG GLN 16 73.960 36.49 33.46 1.11 30.10 36.60 H SER 40 5.732 4.11 8.36 0.64 6.37 10.52 HG2 LYS 45 0.116 4.22 1.34 0.29 0.14 3.02 CE1 TYR 55 81.718 32.08 117.33 1.11 114.30 119.80 HE2 LYS 61 1.836 4.88 2.91 0.22 1.31 3.23 H ASP 65 10.950 4.06 8.39 0.63 6.39 10.04 CG2 THR 72 61.460 27.53 21.27 1.46 17.50 25.70 HB3 LYS 76 0.456 5.43 1.76 0.24 0.78 2.30 CG GLU 104 73.960 25.09 35.57 1.53 29.80 39.20 10 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 723 0.000 0.000 0.080 0.004 2 0.030 2 1231 0.000 0.000 0.002 0.000 0 0.020 3 1231 0.000 0.000 0.000 0.000 0 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 0.080 2 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 6329 1 0.080 HB3 TYR 46 6335 1 0.080 HB3 TYR 46 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2637 0.000 0.000 1.047 0.021 5 0.030 2 4973 0.000 0.000 0.080 0.003 13 0.020 3 4973 0.000 0.003 43.696 1.886 12 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 1.047 12 CE1 TYR 55 81.718 118.132 43.696 11 CE1 TYR 94 118.056 118.112 13.658 27 0 HB3 TYR 46 1174 2 0.080 HB3 TYR 46 1175 2 0.080 HB3 TYR 46 1176 2 0.080 HB3 TYR 46 1177 1 0.080 HB3 TYR 46 1177 2 0.080 HB3 TYR 46 1178 2 0.080 HB3 TYR 46 5565 1 0.080 HB3 TYR 46 5672 2 0.021 HZ PHE 90 5673 2 0.021 HZ PHE 90 5674 2 0.021 HZ PHE 90 9721 2 0.080 HB3 TYR 46 9735 2 0.080 HB3 TYR 46 11322 3 -43.696 CE1 TYR 55 11328 3 -43.696 CE1 TYR 55 11329 3 -43.696 CE1 TYR 55 11340 3 -43.696 CE1 TYR 55 11341 3 -43.696 CE1 TYR 55 5565 1 -1.047 HB3 TYR 46 5672 2 -0.022 HZ PHE 90 5673 2 -0.022 HZ PHE 90 5674 2 -0.022 HZ PHE 90 10758 3 13.658 CE1 TYR 94 10815 3 36.414 CE1 TYR 55 10819 3 36.414 CE1 TYR 55 10820 3 36.414 CE1 TYR 55 10821 3 36.414 CE1 TYR 55 10822 3 36.414 CE1 TYR 55 10824 3 36.414 CE1 TYR 55 30 deviations larger than tolerance. Sequence file "./noe.seq" read, 110 residues. 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 1 s, f = 2.12024. Structure minimized in 1 s, f = 3.09573. Structure minimized in 1 s, f = 1.75647. Structure minimized in 1 s, f = 1.23249. Structure minimized in 1 s, f = 1.37944. Structure minimized in 1 s, f = 2.40111. Structure minimized in 1 s, f = 2.27342. Structure minimized in 1 s, f = 2.34634. Structure minimized in 1 s, f = 1.81402. Structure minimized in 1 s, f = 1.58668. Structure minimized in 1 s, f = 2.77721. Structure minimized in 1 s, f = 0.936821. Structure minimized in 2 s, f = 1.52905. Structure minimized in 1 s, f = 1.34097. Structure minimized in 1 s, f = 2.37883. Structure minimized in 1 s, f = 1.20275. Structure minimized in 1 s, f = 1.21101. Structure minimized in 1 s, f = 1.93727. Structure minimized in 1 s, f = 2.02527. Structure minimized in 1 s, f = 2.43847. Structure minimized in 1 s, f = 1.56438. Structure minimized in 1 s, f = 3.08321. Structure minimized in 1 s, f = 2.13933. Structure minimized in 1 s, f = 1.58550. Structure minimized in 1 s, f = 1.66970. Structure minimized in 1 s, f = 1.92612. Structure minimized in 1 s, f = 2.16681. Structure minimized in 2 s, f = 1.81628. Structure minimized in 1 s, f = 1.72594. Structure minimized in 1 s, f = 1.23079. Structure minimized in 1 s, f = 1.77079. Structure minimized in 2 s, f = 3.15106. Structure minimized in 1 s, f = 1.47483. Structure minimized in 1 s, f = 3.36156. Structure minimized in 1 s, f = 1.38413. Structure minimized in 1 s, f = 2.51467. Structure minimized in 1 s, f = 0.923318. Structure minimized in 1 s, f = 1.86189. Structure minimized in 1 s, f = 1.69996. Structure minimized in 1 s, f = 1.79097. Structure minimized in 1 s, f = 2.01848. Structure minimized in 1 s, f = 1.98516. Structure minimized in 1 s, f = 2.51843. Structure minimized in 1 s, f = 3.45753. Structure minimized in 2 s, f = 1.36991. Structure minimized in 1 s, f = 2.08123. Structure minimized in 1 s, f = 1.99586. Structure minimized in 1 s, f = 1.71331. Structure minimized in 2 s, f = 7.93653. Structure minimized in 1 s, f = 1.30657. Structure minimized in 1 s, f = 2.46482. Structure minimized in 1 s, f = 1.78359. Structure minimized in 1 s, f = 3.11329. Structure minimized in 2 s, f = 2.37310. Structure minimized in 1 s, f = 1.54493. Structure minimized in 1 s, f = 1.60669. Structure minimized in 1 s, f = 1.73993. Structure minimized in 1 s, f = 2.28540. Structure minimized in 1 s, f = 2.02684. Structure minimized in 1 s, f = 2.03599. Structure minimized in 2 s, f = 3.89165. Structure minimized in 1 s, f = 4.18920. Structure minimized in 1 s, f = 1.60078. Structure minimized in 1 s, f = 1.84985. Structure minimized in 1 s, f = 3.30568. Structure minimized in 1 s, f = 2.67548. Structure minimized in 1 s, f = 1.40178. Structure minimized in 1 s, f = 0.941276. Structure minimized in 1 s, f = 2.02902. Structure minimized in 1 s, f = 1.91247. Structure minimized in 1 s, f = 0.792663. Structure minimized in 1 s, f = 3.58140. Structure minimized in 1 s, f = 0.809389. Structure minimized in 1 s, f = 1.10818. Structure minimized in 1 s, f = 2.53250. Structure minimized in 1 s, f = 0.861613. Structure minimized in 1 s, f = 1.97938. Structure minimized in 2 s, f = 2.32061. Structure minimized in 1 s, f = 1.94726. Structure minimized in 1 s, f = 4.28751. Structure minimized in 1 s, f = 2.12302. Structure minimized in 1 s, f = 0.983658. Structure minimized in 1 s, f = 1.38120. Structure minimized in 1 s, f = 1.84777. Structure minimized in 1 s, f = 1.53127. Structure minimized in 1 s, f = 1.85693. Structure minimized in 1 s, f = 2.16452. Structure minimized in 1 s, f = 1.44395. Structure minimized in 1 s, f = 1.25500. Structure minimized in 1 s, f = 1.34320. Structure minimized in 1 s, f = 1.82186. Structure minimized in 1 s, f = 1.36582. Structure minimized in 1 s, f = 2.49929. Structure minimized in 1 s, f = 2.84044. Structure minimized in 1 s, f = 1.56298. Structure minimized in 1 s, f = 2.02380. Structure minimized in 1 s, f = 1.17341. Structure minimized in 1 s, f = 2.05128. Structure minimized in 1 s, f = 1.38771. 100 structures finished in 7 s (0 s/structure). 20 structures selected. 17719 distance restraints added. 5919 of 17719 distance restraints, 5919 of 17719 assignments selected. 6648 of 17719 distance restraints, 6648 of 17719 assignments selected. Distance restraint file "cycle0.upl" written, 6648 upper limits, 6648 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5342 upper limits added, 112/241 at lower/upper bound, average 4.22 A. 855 duplicate distance restraints deleted. 1731 of 4487 distance restraints, 5156 of 11459 assignments selected. 1731 restraints: 3 unchanged, 1728 combined, 0 deleted. 4487 of 4487 distance restraints, 16601 of 16601 assignments selected. 977 distance restraints deleted. Distance restraint file "cycle1.upl" written, 3510 upper limits, 14706 assignments. Distance bounds: All : 3510 100.0% Intraresidue, |i-j|=0 : 518 14.8% Sequential, |i-j|=1 : 606 17.3% Short-range, |i-j|<=1 : 1124 32.0% Medium-range, 1<|i-j|<5: 393 11.2% Long-range, |i-j|>=5 : 1993 56.8% Limit -2.99 A : 354 10.1% Limit 3.00-3.99 A : 1816 51.7% Limit 4.00-4.99 A : 1020 29.1% Limit 5.00-5.99 A : 222 6.3% Limit 6.00- A : 98 2.8% Ramachandran angle restraints for 102 residues added. Rotamer angle restraints for 168 residues added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 41 s, f = 265.733. Structure annealed in 38 s, f = 655.324. Structure annealed in 40 s, f = 290.258. Structure annealed in 43 s, f = 671.695. Structure annealed in 41 s, f = 291.358. Structure annealed in 41 s, f = 415.099. Structure annealed in 43 s, f = 626.752. Structure annealed in 43 s, f = 734.404. Structure annealed in 43 s, f = 666.871. Structure annealed in 42 s, f = 286.861. Structure annealed in 41 s, f = 291.595. Structure annealed in 41 s, f = 288.004. Structure annealed in 42 s, f = 341.058. Structure annealed in 42 s, f = 399.440. Structure annealed in 42 s, f = 300.116. Structure annealed in 42 s, f = 413.914. Structure annealed in 41 s, f = 309.735. Structure annealed in 42 s, f = 290.162. Structure annealed in 41 s, f = 293.476. Structure annealed in 43 s, f = 683.073. Structure annealed in 43 s, f = 695.520. Structure annealed in 42 s, f = 304.422. Structure annealed in 41 s, f = 295.161. Structure annealed in 41 s, f = 387.089. Structure annealed in 41 s, f = 288.038. Structure annealed in 41 s, f = 327.181. Structure annealed in 41 s, f = 293.268. Structure annealed in 41 s, f = 281.939. Structure annealed in 41 s, f = 300.648. Structure annealed in 41 s, f = 274.929. Structure annealed in 41 s, f = 272.951. Structure annealed in 43 s, f = 531.701. Structure annealed in 41 s, f = 290.817. Structure annealed in 43 s, f = 608.771. Structure annealed in 42 s, f = 293.019. Structure annealed in 42 s, f = 589.793. Structure annealed in 41 s, f = 306.345. Structure annealed in 41 s, f = 307.588. Structure annealed in 42 s, f = 408.486. Structure annealed in 44 s, f = 708.741. Structure annealed in 41 s, f = 309.362. Structure annealed in 42 s, f = 348.481. Structure annealed in 42 s, f = 322.373. Structure annealed in 43 s, f = 799.480. Structure annealed in 41 s, f = 307.521. Structure annealed in 42 s, f = 436.715. Structure annealed in 41 s, f = 275.714. Structure annealed in 42 s, f = 333.725. Structure annealed in 42 s, f = 306.843. Structure annealed in 41 s, f = 302.952. Structure annealed in 41 s, f = 306.085. Structure annealed in 41 s, f = 287.000. Structure annealed in 43 s, f = 630.381. Structure annealed in 41 s, f = 632.698. Structure annealed in 40 s, f = 296.401. Structure annealed in 43 s, f = 650.561. Structure annealed in 42 s, f = 495.787. Structure annealed in 40 s, f = 292.135. Structure annealed in 40 s, f = 303.280. Structure annealed in 42 s, f = 363.229. Structure annealed in 39 s, f = 299.093. Structure annealed in 41 s, f = 615.152. Structure annealed in 41 s, f = 330.219. Structure annealed in 41 s, f = 404.864. Structure annealed in 40 s, f = 293.678. Structure annealed in 40 s, f = 298.899. Structure annealed in 40 s, f = 297.773. Structure annealed in 36 s, f = 271.737. Structure annealed in 42 s, f = 535.733. Structure annealed in 43 s, f = 610.490. Structure annealed in 37 s, f = 299.115. Structure annealed in 42 s, f = 628.482. Structure annealed in 41 s, f = 264.133. Structure annealed in 40 s, f = 320.063. Structure annealed in 38 s, f = 563.813. Structure annealed in 39 s, f = 287.432. Structure annealed in 39 s, f = 282.241. Structure annealed in 40 s, f = 260.610. Structure annealed in 37 s, f = 503.070. Structure annealed in 40 s, f = 298.922. Structure annealed in 41 s, f = 301.095. Structure annealed in 40 s, f = 352.304. Structure annealed in 40 s, f = 305.244. Structure annealed in 42 s, f = 592.895. Structure annealed in 37 s, f = 400.882. Structure annealed in 37 s, f = 309.902. Structure annealed in 42 s, f = 639.091. Structure annealed in 40 s, f = 269.950. Structure annealed in 40 s, f = 439.039. Structure annealed in 37 s, f = 303.219. Structure annealed in 38 s, f = 644.775. Structure annealed in 40 s, f = 307.643. Structure annealed in 42 s, f = 625.730. Structure annealed in 37 s, f = 351.699. Structure annealed in 37 s, f = 371.242. Structure annealed in 37 s, f = 306.961. Structure annealed in 40 s, f = 288.723. Structure annealed in 40 s, f = 283.003. 100 structures finished in 89 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 260.61 856 0.0767 2.33 0 0.0000 0.00 141 93.3 0.72 14 5.1813 28.08 2 264.13 834 0.0780 2.27 0 0.0000 0.00 141 87.0 0.57 13 5.7700 25.63 3 265.73 866 0.0767 2.08 0 0.0000 0.00 155 98.5 0.56 27 6.3581 24.53 4 269.95 847 0.0772 2.08 0 0.0000 0.00 173 103.2 0.56 17 6.4406 33.33 5 271.74 857 0.0776 2.21 0 0.0000 0.00 159 99.2 0.58 13 7.0884 46.93 6 272.88 812 0.0777 2.27 0 0.0000 0.00 158 97.1 0.77 25 7.1078 29.94 7 274.93 838 0.0774 2.52 0 0.0000 0.00 168 106.6 0.72 24 6.6751 27.06 8 275.71 843 0.0761 2.40 0 0.0000 0.00 202 115.1 0.70 27 7.6257 30.68 9 281.94 835 0.0794 2.14 0 0.0000 0.00 178 105.5 0.64 19 5.2522 22.28 10 282.24 845 0.0789 2.19 0 0.0000 0.00 184 109.3 0.82 18 6.5861 31.50 11 283.00 859 0.0787 2.30 0 0.0000 0.00 169 113.6 0.64 20 5.4901 22.69 12 286.86 862 0.0793 2.19 0 0.0000 0.00 187 112.3 0.63 19 6.3479 26.38 13 287.00 869 0.0777 2.59 0 0.0000 0.00 165 107.3 0.83 25 9.1367 39.86 14 287.43 857 0.0792 2.09 0 0.0000 0.00 160 108.1 0.76 30 7.5487 38.18 15 288.00 874 0.0791 2.69 0 0.0000 0.00 164 102.5 0.76 32 8.4614 45.47 16 288.04 859 0.0801 2.25 0 0.0000 0.00 176 101.4 0.64 25 6.6374 26.34 17 288.72 859 0.0796 2.06 0 0.0000 0.00 183 107.1 0.61 27 6.8820 30.99 18 290.16 859 0.0812 2.16 0 0.0000 0.00 167 102.4 0.83 17 4.8856 17.59 19 290.26 800 0.0792 3.59 0 0.0000 0.00 171 108.0 0.77 24 8.0814 38.55 20 290.82 881 0.0798 1.95 0 0.0000 0.00 181 109.6 0.63 26 7.0995 35.34 Ave 280.01 851 0.0785 2.32 0 0.0000 0.00 169 104.4 0.69 22 6.7328 31.07 +/- 9.47 19 0.0013 0.34 0 0.0000 0.00 15 6.8 0.09 5 1.0808 7.55 Min 260.61 800 0.0761 1.95 0 0.0000 0.00 141 87.0 0.56 13 4.8856 17.59 Max 290.82 881 0.0812 3.59 0 0.0000 0.00 202 115.1 0.83 32 9.1367 46.93 Cut 0.02 0.20 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 116 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle1.upl" read, 3510 upper limits, 14706 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5255 upper limits added, 113/233 at lower/upper bound, average 4.21 A. 1493 duplicate distance restraints deleted. 1486 of 3762 distance restraints, 2214 of 5869 assignments selected. 1485 restraints: 1 unchanged, 1484 combined, 0 deleted. 3761 of 3761 distance restraints, 8077 of 8077 assignments selected. 832 distance restraints deleted. Distance restraint file "cycle2.upl" written, 2929 upper limits, 6686 assignments. Distance bounds: All : 2929 100.0% Intraresidue, |i-j|=0 : 543 18.5% Sequential, |i-j|=1 : 680 23.2% Short-range, |i-j|<=1 : 1223 41.8% Medium-range, 1<|i-j|<5: 479 16.4% Long-range, |i-j|>=5 : 1227 41.9% Limit -2.99 A : 321 11.0% Limit 3.00-3.99 A : 1534 52.4% Limit 4.00-4.99 A : 822 28.1% Limit 5.00-5.99 A : 175 6.0% Limit 6.00- A : 77 2.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Distance restraint file "cycle2.upl" read, 2929 upper limits, 6686 assignments. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 25 s, f = 183.799. Structure annealed in 25 s, f = 169.131. Structure annealed in 25 s, f = 169.248. Structure annealed in 26 s, f = 507.469. Structure annealed in 25 s, f = 193.522. Structure annealed in 25 s, f = 178.869. Structure annealed in 25 s, f = 187.537. Structure annealed in 25 s, f = 177.010. Structure annealed in 25 s, f = 161.826. Structure annealed in 25 s, f = 164.767. Structure annealed in 25 s, f = 203.156. Structure annealed in 25 s, f = 163.366. Structure annealed in 25 s, f = 167.795. Structure annealed in 27 s, f = 537.711. Structure annealed in 25 s, f = 172.862. Structure annealed in 25 s, f = 157.964. Structure annealed in 25 s, f = 174.177. Structure annealed in 25 s, f = 182.792. Structure annealed in 25 s, f = 186.507. Structure annealed in 25 s, f = 169.454. Structure annealed in 26 s, f = 469.097. Structure annealed in 25 s, f = 180.360. Structure annealed in 25 s, f = 183.061. Structure annealed in 26 s, f = 582.105. Structure annealed in 25 s, f = 160.384. Structure annealed in 25 s, f = 174.269. Structure annealed in 25 s, f = 158.015. Structure annealed in 25 s, f = 182.090. Structure annealed in 25 s, f = 164.273. Structure annealed in 26 s, f = 529.956. Structure annealed in 25 s, f = 177.979. Structure annealed in 26 s, f = 202.546. Structure annealed in 25 s, f = 160.852. Structure annealed in 25 s, f = 182.361. Structure annealed in 25 s, f = 211.024. Structure annealed in 25 s, f = 179.478. Structure annealed in 25 s, f = 198.481. Structure annealed in 25 s, f = 186.283. Structure annealed in 27 s, f = 529.988. Structure annealed in 27 s, f = 531.298. Structure annealed in 25 s, f = 172.945. Structure annealed in 26 s, f = 494.385. Structure annealed in 25 s, f = 173.900. Structure annealed in 25 s, f = 178.312. Structure annealed in 25 s, f = 163.522. Structure annealed in 25 s, f = 184.403. Structure annealed in 25 s, f = 183.672. Structure annealed in 25 s, f = 189.790. Structure annealed in 26 s, f = 504.420. Structure annealed in 27 s, f = 547.877. Structure annealed in 25 s, f = 183.874. Structure annealed in 25 s, f = 185.107. Structure annealed in 26 s, f = 232.178. Structure annealed in 25 s, f = 167.461. Structure annealed in 26 s, f = 535.566. Structure annealed in 26 s, f = 514.300. Structure annealed in 25 s, f = 178.409. Structure annealed in 25 s, f = 179.600. Structure annealed in 25 s, f = 176.476. Structure annealed in 25 s, f = 185.230. Structure annealed in 26 s, f = 495.869. Structure annealed in 25 s, f = 168.415. Structure annealed in 25 s, f = 180.018. Structure annealed in 25 s, f = 171.166. Structure annealed in 25 s, f = 168.641. Structure annealed in 27 s, f = 523.738. Structure annealed in 25 s, f = 178.299. Structure annealed in 26 s, f = 526.483. Structure annealed in 26 s, f = 538.871. Structure annealed in 25 s, f = 189.370. Structure annealed in 25 s, f = 159.519. Structure annealed in 25 s, f = 166.184. Structure annealed in 25 s, f = 161.984. Structure annealed in 25 s, f = 163.481. Structure annealed in 25 s, f = 220.568. Structure annealed in 25 s, f = 192.028. Structure annealed in 25 s, f = 169.116. Structure annealed in 25 s, f = 182.070. Structure annealed in 25 s, f = 166.321. Structure annealed in 25 s, f = 167.939. Structure annealed in 26 s, f = 509.543. Structure annealed in 25 s, f = 176.334. Structure annealed in 25 s, f = 173.052. Structure annealed in 26 s, f = 550.955. Structure annealed in 25 s, f = 164.781. Structure annealed in 25 s, f = 188.514. Structure annealed in 26 s, f = 260.655. Structure annealed in 27 s, f = 674.785. Structure annealed in 26 s, f = 492.409. Structure annealed in 25 s, f = 157.463. Structure annealed in 25 s, f = 170.369. Structure annealed in 25 s, f = 173.534. Structure annealed in 25 s, f = 174.366. Structure annealed in 25 s, f = 172.560. Structure annealed in 24 s, f = 182.845. Structure annealed in 25 s, f = 173.792. Structure annealed in 25 s, f = 187.768. Structure annealed in 25 s, f = 190.134. 100 structures finished in 57 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 157.46 666 0.0861 1.82 0 0.0000 0.00 85 65.7 0.58 15 5.7751 29.63 2 157.96 660 0.0868 1.82 0 0.0000 0.00 83 62.9 0.51 16 5.0123 23.53 3 158.01 683 0.0870 1.76 0 0.0000 0.00 72 63.7 0.57 14 4.7385 24.61 4 159.52 654 0.0864 2.13 0 0.0000 0.00 83 69.6 0.54 14 5.2080 26.44 5 160.38 672 0.0870 1.81 0 0.0000 0.00 86 65.0 0.60 19 5.7298 27.95 6 160.85 664 0.0874 1.93 0 0.0158 0.03 89 64.4 0.55 15 5.4017 27.42 7 161.83 646 0.0878 1.61 0 0.0000 0.00 91 64.1 0.59 15 4.8605 27.53 8 161.92 667 0.0883 2.00 0 0.0378 0.07 84 64.2 0.54 23 5.2712 23.60 9 161.98 653 0.0866 1.95 0 0.0000 0.00 89 70.3 0.59 17 6.1355 28.36 10 163.37 678 0.0881 1.65 0 0.0000 0.00 85 66.0 0.54 18 5.0513 23.62 11 163.48 658 0.0875 1.81 0 0.0000 0.00 86 68.8 0.56 14 5.5960 27.42 12 163.52 660 0.0880 1.92 0 0.0000 0.00 89 66.4 0.52 16 5.5011 25.20 13 164.27 671 0.0887 1.59 0 0.0500 0.09 79 64.9 0.51 18 5.3252 24.50 14 164.77 658 0.0875 1.85 0 0.0000 0.00 92 71.6 0.60 15 6.1485 28.24 15 164.78 647 0.0876 1.79 0 0.0000 0.00 104 72.9 0.53 15 5.4580 25.84 16 166.18 661 0.0886 1.88 0 0.0000 0.00 89 67.2 0.76 12 4.5805 26.01 17 166.32 669 0.0889 2.09 0 0.0000 0.00 88 67.5 0.49 17 5.2948 26.48 18 167.46 656 0.0891 1.61 0 0.0000 0.00 81 65.7 0.61 16 5.0037 30.15 19 167.79 663 0.0893 2.00 0 0.0000 0.00 94 66.2 0.53 11 5.3070 32.07 20 167.94 672 0.0900 2.10 0 0.0000 0.00 85 66.0 0.52 11 4.9503 27.61 Ave 162.99 663 0.0878 1.86 0 0.0052 0.01 87 66.7 0.56 16 5.3175 26.81 +/- 3.20 9 0.0010 0.16 0 0.0135 0.02 6 2.7 0.06 3 0.4109 2.24 Min 157.46 646 0.0861 1.59 0 0.0000 0.00 72 62.9 0.49 11 4.5805 23.53 Max 167.94 683 0.0900 2.13 0 0.0500 0.09 104 72.9 0.76 23 6.1485 32.07 Cut 0.02 0.20 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 72 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle2.upl" read, 2929 upper limits, 6686 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5099 upper limits added, 112/229 at lower/upper bound, average 4.21 A. 1647 duplicate distance restraints deleted. 786 distance restraints deleted. Distance restraint file "cycle3.upl" written, 2666 upper limits, 3681 assignments. Distance bounds: All : 2666 100.0% Intraresidue, |i-j|=0 : 544 20.4% Sequential, |i-j|=1 : 653 24.5% Short-range, |i-j|<=1 : 1197 44.9% Medium-range, 1<|i-j|<5: 462 17.3% Long-range, |i-j|>=5 : 1007 37.8% Limit -2.99 A : 219 8.2% Limit 3.00-3.99 A : 997 37.4% Limit 4.00-4.99 A : 934 35.0% Limit 5.00-5.99 A : 365 13.7% Limit 6.00- A : 151 5.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 200.720. Structure annealed in 20 s, f = 204.807. Structure annealed in 20 s, f = 257.422. Structure annealed in 20 s, f = 184.670. Structure annealed in 20 s, f = 245.031. Structure annealed in 20 s, f = 335.827. Structure annealed in 20 s, f = 196.672. Structure annealed in 20 s, f = 231.951. Structure annealed in 20 s, f = 234.932. Structure annealed in 20 s, f = 241.957. Structure annealed in 20 s, f = 236.684. Structure annealed in 20 s, f = 229.559. Structure annealed in 20 s, f = 224.591. Structure annealed in 20 s, f = 227.068. Structure annealed in 20 s, f = 177.195. Structure annealed in 20 s, f = 208.490. Structure annealed in 20 s, f = 199.773. Structure annealed in 20 s, f = 231.195. Structure annealed in 20 s, f = 229.220. Structure annealed in 20 s, f = 271.629. Structure annealed in 20 s, f = 182.315. Structure annealed in 20 s, f = 245.888. Structure annealed in 20 s, f = 217.795. Structure annealed in 20 s, f = 191.475. Structure annealed in 20 s, f = 232.870. Structure annealed in 20 s, f = 210.805. Structure annealed in 20 s, f = 196.948. Structure annealed in 20 s, f = 201.208. Structure annealed in 20 s, f = 215.320. Structure annealed in 20 s, f = 204.070. Structure annealed in 20 s, f = 226.820. Structure annealed in 20 s, f = 245.610. Structure annealed in 20 s, f = 234.267. Structure annealed in 20 s, f = 212.066. Structure annealed in 20 s, f = 186.346. Structure annealed in 20 s, f = 222.364. Structure annealed in 20 s, f = 183.993. Structure annealed in 20 s, f = 221.194. Structure annealed in 20 s, f = 222.280. Structure annealed in 22 s, f = 996.494. Structure annealed in 20 s, f = 273.226. Structure annealed in 20 s, f = 204.486. Structure annealed in 20 s, f = 202.314. Structure annealed in 20 s, f = 231.770. Structure annealed in 20 s, f = 217.993. Structure annealed in 22 s, f = 935.532. Structure annealed in 20 s, f = 219.929. Structure annealed in 20 s, f = 218.437. Structure annealed in 20 s, f = 212.165. Structure annealed in 20 s, f = 231.017. Structure annealed in 20 s, f = 248.969. Structure annealed in 20 s, f = 208.232. Structure annealed in 20 s, f = 203.583. Structure annealed in 20 s, f = 209.699. Structure annealed in 20 s, f = 326.712. Structure annealed in 20 s, f = 234.973. Structure annealed in 20 s, f = 209.489. Structure annealed in 20 s, f = 214.680. Structure annealed in 20 s, f = 227.081. Structure annealed in 20 s, f = 226.040. Structure annealed in 20 s, f = 185.419. Structure annealed in 20 s, f = 181.258. Structure annealed in 20 s, f = 198.981. Structure annealed in 20 s, f = 242.810. Structure annealed in 20 s, f = 195.581. Structure annealed in 20 s, f = 191.283. Structure annealed in 20 s, f = 229.540. Structure annealed in 20 s, f = 226.311. Structure annealed in 20 s, f = 233.063. Structure annealed in 20 s, f = 202.633. Structure annealed in 20 s, f = 220.603. Structure annealed in 20 s, f = 256.370. Structure annealed in 20 s, f = 177.544. Structure annealed in 20 s, f = 227.161. Structure annealed in 20 s, f = 232.463. Structure annealed in 22 s, f = 1037.17. Structure annealed in 20 s, f = 264.114. Structure annealed in 20 s, f = 214.414. Structure annealed in 20 s, f = 214.472. Structure annealed in 20 s, f = 224.775. Structure annealed in 22 s, f = 1225.03. Structure annealed in 20 s, f = 202.934. Structure annealed in 20 s, f = 210.027. Structure annealed in 20 s, f = 247.954. Structure annealed in 22 s, f = 1050.74. Structure annealed in 20 s, f = 224.982. Structure annealed in 20 s, f = 232.222. Structure annealed in 20 s, f = 248.022. Structure annealed in 20 s, f = 192.484. Structure annealed in 20 s, f = 196.850. Structure annealed in 20 s, f = 193.673. Structure annealed in 20 s, f = 220.537. Structure annealed in 20 s, f = 210.970. Structure annealed in 20 s, f = 204.025. Structure annealed in 22 s, f = 1164.82. Structure annealed in 22 s, f = 1170.10. Structure annealed in 20 s, f = 220.149. Structure annealed in 22 s, f = 1008.84. 100 structures finished in 46 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 177.19 681 0.1291 1.70 0 0.0000 0.00 103 75.7 0.54 15 5.0396 19.96 2 177.54 673 0.1284 1.56 0 0.0000 0.00 115 77.8 0.57 17 4.7964 20.13 3 181.26 665 0.1309 1.59 0 0.0315 0.05 118 76.7 0.53 15 4.2108 19.81 4 182.32 674 0.1308 1.50 0 0.0000 0.00 108 77.5 0.53 16 4.8541 20.80 5 183.99 705 0.1319 1.58 0 0.0776 0.11 103 74.4 0.58 15 4.7761 21.76 6 184.67 690 0.1309 1.63 0 0.0000 0.00 115 82.5 0.54 16 5.0534 21.46 7 185.42 675 0.1316 1.55 0 0.0000 0.00 106 80.0 0.58 13 4.5959 21.73 8 186.35 686 0.1317 2.08 0 0.0000 0.00 121 78.6 0.55 14 4.8017 21.28 9 191.28 678 0.1345 2.57 0 0.0000 0.00 107 76.4 0.54 14 4.8532 21.22 10 191.48 691 0.1355 2.13 0 0.0000 0.00 106 75.3 0.50 14 4.1888 20.95 11 192.48 682 0.1345 1.57 0 0.0000 0.00 112 80.8 0.53 17 5.2285 24.63 12 193.67 689 0.1356 1.74 0 0.0000 0.00 103 74.3 0.62 17 5.2993 22.16 13 195.58 688 0.1349 1.74 0 0.0000 0.00 119 82.8 0.62 17 4.7580 19.04 14 196.67 691 0.1344 1.66 0 0.0170 0.03 129 84.9 0.54 17 5.4667 25.72 15 196.85 688 0.1365 2.57 0 0.0000 0.00 116 78.7 0.56 19 5.0469 20.94 16 196.95 683 0.1367 2.51 0 0.0000 0.00 112 75.2 0.57 14 5.3399 25.24 17 198.98 705 0.1374 1.53 0 0.0000 0.00 119 76.4 0.52 15 4.8910 26.51 18 199.77 698 0.1357 1.46 0 0.0000 0.00 135 84.9 0.71 16 4.5145 22.98 19 200.72 712 0.1382 1.79 0 0.0000 0.00 114 75.5 0.60 17 5.4902 25.97 20 201.21 728 0.1379 1.84 0 0.0000 0.00 120 79.9 0.55 17 5.0893 22.35 Ave 190.72 689 0.1339 1.82 0 0.0063 0.01 114 78.4 0.56 16 4.9147 22.23 +/- 7.60 14 0.0029 0.35 0 0.0180 0.03 8 3.3 0.05 1 0.3542 2.17 Min 177.19 665 0.1284 1.46 0 0.0000 0.00 103 74.3 0.50 13 4.1888 19.04 Max 201.21 728 0.1382 2.57 0 0.0776 0.11 135 84.9 0.71 19 5.4902 26.51 Cut 0.02 0.20 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 61 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle3.upl" read, 2666 upper limits, 3681 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5105 upper limits added, 98/238 at lower/upper bound, average 4.33 A. 1713 duplicate distance restraints deleted. 783 distance restraints deleted. Distance restraint file "cycle4.upl" written, 2609 upper limits, 3560 assignments. Distance bounds: All : 2609 100.0% Intraresidue, |i-j|=0 : 517 19.8% Sequential, |i-j|=1 : 623 23.9% Short-range, |i-j|<=1 : 1140 43.7% Medium-range, 1<|i-j|<5: 459 17.6% Long-range, |i-j|>=5 : 1010 38.7% Limit -2.99 A : 152 5.8% Limit 3.00-3.99 A : 794 30.4% Limit 4.00-4.99 A : 960 36.8% Limit 5.00-5.99 A : 511 19.6% Limit 6.00- A : 192 7.4% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Distance restraint file "cycle4.upl" read, 2609 upper limits, 3560 assignments. Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 19 s, f = 84.1841. Structure annealed in 19 s, f = 44.4980. Structure annealed in 19 s, f = 29.1187. Structure annealed in 19 s, f = 146.861. Structure annealed in 19 s, f = 41.8149. Structure annealed in 19 s, f = 33.5843. Structure annealed in 19 s, f = 61.6938. Structure annealed in 21 s, f = 754.526. Structure annealed in 19 s, f = 51.1862. Structure annealed in 19 s, f = 50.1003. Structure annealed in 19 s, f = 55.3947. Structure annealed in 19 s, f = 32.4323. Structure annealed in 19 s, f = 53.9339. Structure annealed in 19 s, f = 77.4563. Structure annealed in 19 s, f = 58.8071. Structure annealed in 19 s, f = 32.3765. Structure annealed in 19 s, f = 54.2216. Structure annealed in 19 s, f = 58.4724. Structure annealed in 19 s, f = 51.0355. Structure annealed in 19 s, f = 52.1071. Structure annealed in 19 s, f = 51.5605. Structure annealed in 19 s, f = 32.6699. Structure annealed in 19 s, f = 45.1971. Structure annealed in 19 s, f = 38.8595. Structure annealed in 19 s, f = 48.8635. Structure annealed in 19 s, f = 60.8756. Structure annealed in 19 s, f = 57.6199. Structure annealed in 19 s, f = 28.0680. Structure annealed in 19 s, f = 57.1779. Structure annealed in 19 s, f = 52.5792. Structure annealed in 19 s, f = 30.7020. Structure annealed in 19 s, f = 41.8654. Structure annealed in 19 s, f = 48.7789. Structure annealed in 19 s, f = 49.2446. Structure annealed in 19 s, f = 29.7342. Structure annealed in 19 s, f = 67.3193. Structure annealed in 19 s, f = 26.7464. Structure annealed in 19 s, f = 32.6687. Structure annealed in 19 s, f = 43.8544. Structure annealed in 19 s, f = 54.2008. Structure annealed in 21 s, f = 779.421. Structure annealed in 19 s, f = 38.3698. Structure annealed in 19 s, f = 34.5247. Structure annealed in 19 s, f = 36.7270. Structure annealed in 19 s, f = 41.1106. Structure annealed in 19 s, f = 27.6715. Structure annealed in 19 s, f = 30.7187. Structure annealed in 21 s, f = 759.945. Structure annealed in 19 s, f = 65.1094. Structure annealed in 21 s, f = 840.038. Structure annealed in 19 s, f = 69.4873. Structure annealed in 21 s, f = 756.263. Structure annealed in 19 s, f = 48.1586. Structure annealed in 19 s, f = 39.9181. Structure annealed in 19 s, f = 57.9513. Structure annealed in 19 s, f = 55.4690. Structure annealed in 19 s, f = 39.6732. Structure annealed in 19 s, f = 68.6905. Structure annealed in 19 s, f = 50.3070. Structure annealed in 19 s, f = 66.7496. Structure annealed in 19 s, f = 31.8009. Structure annealed in 19 s, f = 52.1197. Structure annealed in 19 s, f = 56.2555. Structure annealed in 19 s, f = 31.0679. Structure annealed in 19 s, f = 51.7957. Structure annealed in 19 s, f = 60.6323. Structure annealed in 19 s, f = 134.252. Structure annealed in 19 s, f = 36.4842. Structure annealed in 19 s, f = 52.1567. Structure annealed in 19 s, f = 108.347. Structure annealed in 19 s, f = 68.9358. Structure annealed in 19 s, f = 55.0890. Structure annealed in 19 s, f = 69.2908. Structure annealed in 19 s, f = 34.9906. Structure annealed in 19 s, f = 69.2540. Structure annealed in 19 s, f = 38.8713. Structure annealed in 19 s, f = 49.0277. Structure annealed in 19 s, f = 35.0024. Structure annealed in 19 s, f = 46.3011. Structure annealed in 19 s, f = 39.4710. Structure annealed in 19 s, f = 48.4046. Structure annealed in 19 s, f = 60.5989. Structure annealed in 19 s, f = 45.1895. Structure annealed in 21 s, f = 739.261. Structure annealed in 19 s, f = 96.9585. Structure annealed in 19 s, f = 41.8266. Structure annealed in 19 s, f = 29.1538. Structure annealed in 19 s, f = 42.9431. Structure annealed in 19 s, f = 33.6983. Structure annealed in 19 s, f = 38.0439. Structure annealed in 19 s, f = 42.0136. Structure annealed in 19 s, f = 33.8954. Structure annealed in 19 s, f = 54.0854. Structure annealed in 19 s, f = 38.3296. Structure annealed in 19 s, f = 39.9276. Structure annealed in 19 s, f = 53.2623. Structure annealed in 19 s, f = 51.9368. Structure annealed in 19 s, f = 43.4209. Structure annealed in 19 s, f = 62.7768. 100 structures finished in 44 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 25.46 280 0.0404 1.16 0 0.0000 0.00 37 35.6 0.58 5 2.2734 14.07 2 26.75 256 0.0449 1.63 0 0.0000 0.00 28 33.0 0.46 3 1.7174 7.78 3 27.67 263 0.0450 1.85 0 0.0000 0.00 31 34.9 0.43 6 2.4755 11.29 4 28.07 259 0.0470 1.63 0 0.0000 0.00 30 32.7 0.36 5 2.0405 8.53 5 29.12 285 0.0467 1.66 0 0.0000 0.00 28 35.2 0.45 3 1.7355 7.43 6 29.15 269 0.0458 1.23 0 0.0000 0.00 34 33.0 0.60 6 2.2494 14.05 7 29.73 291 0.0491 1.88 0 0.0000 0.00 29 31.9 0.44 7 2.1126 8.72 8 30.70 267 0.0493 1.91 0 0.0000 0.00 34 31.6 0.32 7 3.1949 18.58 9 30.72 275 0.0485 1.65 0 0.0339 0.06 38 34.7 0.43 7 2.5700 16.00 10 31.07 313 0.0469 1.40 0 0.0000 0.00 41 36.8 0.58 7 2.6040 15.82 11 31.80 272 0.0496 1.85 0 0.0000 0.00 39 35.7 0.40 4 1.8588 8.91 12 32.38 274 0.0486 1.47 0 0.0000 0.00 34 36.0 0.60 6 2.8760 15.36 13 32.43 267 0.0509 1.72 0 0.0000 0.00 34 35.2 0.38 7 2.7039 12.90 14 32.67 258 0.0520 1.86 0 0.0000 0.00 27 32.5 0.45 6 2.0465 10.50 15 32.67 281 0.0491 1.95 0 0.0000 0.00 39 37.0 0.55 4 2.1139 14.45 16 33.58 280 0.0514 1.91 0 0.0000 0.00 39 32.7 0.40 7 3.3068 19.40 17 33.70 276 0.0519 1.90 0 0.0000 0.00 33 35.7 0.44 8 2.2679 10.24 18 33.90 281 0.0514 1.63 0 0.0000 0.00 38 38.2 0.42 7 2.1217 6.84 19 34.52 265 0.0511 1.20 0 0.0000 0.00 36 35.2 0.45 6 2.9891 16.40 20 34.99 272 0.0523 1.84 0 0.0000 0.00 39 36.4 0.43 5 2.5772 13.89 Ave 31.05 274 0.0486 1.67 0 0.0017 0.00 34 34.7 0.46 6 2.3917 12.56 +/- 2.63 13 0.0030 0.25 0 0.0074 0.01 4 1.8 0.08 1 0.4460 3.71 Min 25.46 256 0.0404 1.16 0 0.0000 0.00 27 31.6 0.32 3 1.7174 6.84 Max 34.99 313 0.0523 1.95 0 0.0339 0.06 41 38.2 0.60 8 3.3068 19.40 Cut 0.02 0.20 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 58 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle4.upl" read, 2609 upper limits, 3560 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 5041 upper limits added, 101/244 at lower/upper bound, average 4.35 A. 1762 duplicate distance restraints deleted. 768 distance restraints deleted. Distance restraint file "cycle5.upl" written, 2511 upper limits, 3248 assignments. Distance bounds: All : 2511 100.0% Intraresidue, |i-j|=0 : 507 20.2% Sequential, |i-j|=1 : 604 24.1% Short-range, |i-j|<=1 : 1111 44.2% Medium-range, 1<|i-j|<5: 439 17.5% Long-range, |i-j|>=5 : 961 38.3% Limit -2.99 A : 149 5.9% Limit 3.00-3.99 A : 743 29.6% Limit 4.00-4.99 A : 895 35.6% Limit 5.00-5.99 A : 532 21.2% Limit 6.00- A : 192 7.6% Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 20 s, f = 714.262. Structure annealed in 18 s, f = 29.8462. Structure annealed in 18 s, f = 29.1527. Structure annealed in 18 s, f = 21.4829. Structure annealed in 20 s, f = 748.270. Structure annealed in 18 s, f = 50.8121. Structure annealed in 18 s, f = 33.6127. Structure annealed in 18 s, f = 31.4102. Structure annealed in 18 s, f = 13.1542. Structure annealed in 20 s, f = 715.437. Structure annealed in 18 s, f = 82.6581. Structure annealed in 20 s, f = 741.990. Structure annealed in 18 s, f = 10.4056. Structure annealed in 18 s, f = 16.3500. Structure annealed in 18 s, f = 19.1514. Structure annealed in 18 s, f = 16.1403. Structure annealed in 18 s, f = 32.0616. Structure annealed in 18 s, f = 58.2760. Structure annealed in 18 s, f = 32.1584. Structure annealed in 18 s, f = 30.1253. Structure annealed in 18 s, f = 115.876. Structure annealed in 18 s, f = 40.0307. Structure annealed in 18 s, f = 13.0328. Structure annealed in 20 s, f = 685.722. Structure annealed in 18 s, f = 129.928. Structure annealed in 20 s, f = 720.553. Structure annealed in 20 s, f = 737.336. Structure annealed in 18 s, f = 34.3410. Structure annealed in 18 s, f = 31.2865. Structure annealed in 18 s, f = 21.5282. Structure annealed in 18 s, f = 37.0599. Structure annealed in 18 s, f = 30.3249. Structure annealed in 18 s, f = 35.2781. Structure annealed in 20 s, f = 702.553. Structure annealed in 18 s, f = 32.1970. Structure annealed in 18 s, f = 29.9164. Structure annealed in 18 s, f = 37.0067. Structure annealed in 18 s, f = 15.4769. Structure annealed in 18 s, f = 30.1325. Structure annealed in 18 s, f = 27.5874. Structure annealed in 18 s, f = 37.5351. Structure annealed in 18 s, f = 35.9636. Structure annealed in 18 s, f = 49.2933. Structure annealed in 18 s, f = 20.2789. Structure annealed in 18 s, f = 16.8219. Structure annealed in 18 s, f = 38.8158. Structure annealed in 18 s, f = 36.0933. Structure annealed in 18 s, f = 25.3521. Structure annealed in 18 s, f = 35.2614. Structure annealed in 18 s, f = 27.7922. Structure annealed in 18 s, f = 47.1942. Structure annealed in 18 s, f = 26.9486. Structure annealed in 18 s, f = 36.6932. Structure annealed in 18 s, f = 63.6259. Structure annealed in 18 s, f = 15.8111. Structure annealed in 18 s, f = 45.3484. Structure annealed in 20 s, f = 696.500. Structure annealed in 18 s, f = 15.6349. Structure annealed in 18 s, f = 31.7355. Structure annealed in 18 s, f = 19.2475. Structure annealed in 18 s, f = 34.4284. Structure annealed in 18 s, f = 42.1273. Structure annealed in 18 s, f = 33.1835. Structure annealed in 18 s, f = 11.4948. Structure annealed in 18 s, f = 23.7243. Structure annealed in 18 s, f = 34.2695. Structure annealed in 18 s, f = 31.8557. Structure annealed in 18 s, f = 29.4066. Structure annealed in 18 s, f = 41.3289. Structure annealed in 18 s, f = 22.1351. Structure annealed in 18 s, f = 37.3379. Structure annealed in 20 s, f = 682.260. Structure annealed in 18 s, f = 17.9953. Structure annealed in 18 s, f = 16.4227. Structure annealed in 18 s, f = 16.8185. Structure annealed in 18 s, f = 44.7987. Structure annealed in 18 s, f = 46.5817. Structure annealed in 18 s, f = 41.8556. Structure annealed in 18 s, f = 16.2553. Structure annealed in 18 s, f = 14.6791. Structure annealed in 18 s, f = 17.5501. Structure annealed in 18 s, f = 22.6961. Structure annealed in 18 s, f = 12.5168. Structure annealed in 18 s, f = 31.2043. Structure annealed in 18 s, f = 16.8666. Structure annealed in 18 s, f = 37.3026. Structure annealed in 18 s, f = 12.7431. Structure annealed in 18 s, f = 25.4216. Structure annealed in 18 s, f = 28.3937. Structure annealed in 18 s, f = 17.0937. Structure annealed in 18 s, f = 25.5993. Structure annealed in 18 s, f = 111.439. Structure annealed in 18 s, f = 19.7044. Structure annealed in 18 s, f = 38.6043. Structure annealed in 18 s, f = 17.0741. Structure annealed in 18 s, f = 22.4950. Structure annealed in 18 s, f = 12.9220. Structure annealed in 18 s, f = 38.0541. Structure annealed in 18 s, f = 19.4732. 100 structures finished in 43 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 10.41 169 0.0263 1.00 0 0.0000 0.00 14 20.2 0.43 1 1.2853 5.44 2 11.49 148 0.0276 1.04 0 0.0000 0.00 15 21.2 0.41 2 1.5371 6.53 3 12.52 180 0.0302 1.21 0 0.0000 0.00 14 23.3 0.44 1 1.3449 5.28 4 12.74 192 0.0318 1.48 0 0.0000 0.00 14 20.5 0.45 2 1.3216 6.90 5 12.92 171 0.0316 1.05 0 0.0000 0.00 14 20.7 0.42 1 1.2901 6.39 6 13.03 191 0.0323 1.55 0 0.0000 0.00 10 21.5 0.33 0 1.1960 4.95 7 13.15 171 0.0313 1.11 0 0.0000 0.00 17 21.9 0.38 2 1.4776 7.07 8 14.68 171 0.0350 1.35 0 0.0000 0.00 12 22.0 0.43 2 1.2609 6.01 9 15.48 172 0.0354 1.02 0 0.0000 0.00 20 22.4 0.40 2 1.4593 7.35 10 15.63 175 0.0364 1.50 0 0.0000 0.00 14 23.0 0.45 2 1.2508 6.11 11 15.81 203 0.0345 1.17 0 0.0000 0.00 22 25.4 0.33 3 1.5376 8.19 12 16.14 190 0.0369 1.59 0 0.0000 0.00 16 23.5 0.30 2 1.3643 5.86 13 16.26 206 0.0352 1.54 0 0.0163 0.03 22 24.3 0.44 3 1.6274 6.73 14 16.35 185 0.0370 1.42 0 0.0000 0.00 18 21.3 0.44 4 1.6018 7.71 15 16.42 187 0.0353 1.52 0 0.0000 0.00 25 25.4 0.43 2 1.3791 6.03 16 16.82 181 0.0393 1.61 0 0.0000 0.00 13 20.5 0.42 1 1.8410 14.06 17 16.82 171 0.0370 1.36 0 0.0000 0.00 17 23.7 0.35 3 1.5823 7.34 18 16.87 199 0.0382 1.69 0 0.0000 0.00 12 21.9 0.46 1 1.4326 6.37 19 17.07 184 0.0382 1.66 0 0.0247 0.04 15 23.8 0.40 1 1.3069 6.07 20 17.09 198 0.0379 1.55 0 0.0000 0.00 18 23.1 0.42 1 1.4457 7.60 Ave 14.89 182 0.0344 1.37 0 0.0020 0.00 16 22.5 0.41 2 1.4271 6.90 +/- 2.04 14 0.0035 0.23 0 0.0063 0.01 4 1.5 0.04 1 0.1555 1.84 Min 10.41 148 0.0263 1.00 0 0.0000 0.00 10 20.2 0.30 0 1.1960 4.95 Max 17.09 206 0.0393 1.69 0 0.0247 0.04 25 25.4 0.46 4 1.8410 14.06 Cut 0.02 0.20 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 57 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4991 upper limits added, 101/241 at lower/upper bound, average 4.35 A. 1819 duplicate distance restraints deleted. 750 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2422 upper limits, 3011 assignments. Distance bounds: All : 2422 100.0% Intraresidue, |i-j|=0 : 505 20.9% Sequential, |i-j|=1 : 582 24.0% Short-range, |i-j|<=1 : 1087 44.9% Medium-range, 1<|i-j|<5: 416 17.2% Long-range, |i-j|>=5 : 919 37.9% Limit -2.99 A : 153 6.3% Limit 3.00-3.99 A : 714 29.5% Limit 4.00-4.99 A : 828 34.2% Limit 5.00-5.99 A : 525 21.7% Limit 6.00- A : 202 8.3% 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 10.4951. Structure annealed in 17 s, f = 11.8381. Structure annealed in 18 s, f = 17.8292. Structure annealed in 17 s, f = 7.18397. Structure annealed in 17 s, f = 28.2308. Structure annealed in 17 s, f = 26.9151. Structure annealed in 18 s, f = 25.0690. Structure annealed in 20 s, f = 698.102. Structure annealed in 17 s, f = 7.60823. Structure annealed in 17 s, f = 21.0712. Structure annealed in 17 s, f = 20.9319. Structure annealed in 20 s, f = 842.743. Structure annealed in 17 s, f = 21.7249. Structure annealed in 17 s, f = 14.7590. Structure annealed in 18 s, f = 26.9091. Structure annealed in 17 s, f = 17.7901. Structure annealed in 17 s, f = 27.5981. Structure annealed in 17 s, f = 29.7400. Structure annealed in 18 s, f = 33.4733. Structure annealed in 17 s, f = 8.38131. Structure annealed in 18 s, f = 31.2672. Structure annealed in 18 s, f = 30.3705. Structure annealed in 17 s, f = 12.3651. Structure annealed in 18 s, f = 21.2850. Structure annealed in 17 s, f = 20.4652. Structure annealed in 18 s, f = 24.9643. Structure annealed in 20 s, f = 699.115. Structure annealed in 18 s, f = 18.2755. Structure annealed in 17 s, f = 14.5691. Structure annealed in 18 s, f = 23.2244. Structure annealed in 17 s, f = 19.3189. Structure annealed in 18 s, f = 26.2362. Structure annealed in 17 s, f = 15.2903. Structure annealed in 18 s, f = 27.2779. Structure annealed in 20 s, f = 680.189. Structure annealed in 17 s, f = 10.1800. Structure annealed in 20 s, f = 689.897. Structure annealed in 17 s, f = 18.3867. Structure annealed in 18 s, f = 27.1504. Structure annealed in 17 s, f = 12.7860. Structure annealed in 18 s, f = 13.2916. Structure annealed in 18 s, f = 11.6974. Structure annealed in 17 s, f = 18.5516. Structure annealed in 18 s, f = 46.9448. Structure annealed in 18 s, f = 26.9098. Structure annealed in 18 s, f = 115.282. Structure annealed in 17 s, f = 9.42552. Structure annealed in 17 s, f = 29.3637. Structure annealed in 17 s, f = 30.8828. Structure annealed in 17 s, f = 18.3622. Structure annealed in 17 s, f = 10.0872. Structure annealed in 18 s, f = 33.4950. Structure annealed in 18 s, f = 25.1858. Structure annealed in 17 s, f = 23.5605. Structure annealed in 17 s, f = 24.0261. Structure annealed in 18 s, f = 36.8180. Structure annealed in 17 s, f = 24.6188. Structure annealed in 17 s, f = 13.1213. Structure annealed in 17 s, f = 17.0003. Structure annealed in 17 s, f = 10.4425. Structure annealed in 18 s, f = 6.97241. Structure annealed in 17 s, f = 11.5364. Structure annealed in 18 s, f = 33.4276. Structure annealed in 17 s, f = 34.8543. Structure annealed in 18 s, f = 12.5883. Structure annealed in 18 s, f = 30.7761. Structure annealed in 17 s, f = 9.27436. Structure annealed in 17 s, f = 29.5969. Structure annealed in 17 s, f = 21.1035. Structure annealed in 18 s, f = 37.8465. Structure annealed in 18 s, f = 24.6549. Structure annealed in 17 s, f = 16.2417. Structure annealed in 17 s, f = 24.0682. Structure annealed in 18 s, f = 18.3337. Structure annealed in 17 s, f = 22.5516. Structure annealed in 17 s, f = 11.9666. Structure annealed in 17 s, f = 22.0239. Structure annealed in 18 s, f = 26.4100. Structure annealed in 18 s, f = 17.7068. Structure annealed in 18 s, f = 34.1702. Structure annealed in 17 s, f = 18.7336. Structure annealed in 17 s, f = 23.2217. Structure annealed in 17 s, f = 15.9072. Structure annealed in 17 s, f = 30.3575. Structure annealed in 18 s, f = 23.6817. Structure annealed in 17 s, f = 25.1134. Structure annealed in 20 s, f = 685.519. Structure annealed in 17 s, f = 19.9300. Structure annealed in 17 s, f = 8.18840. Structure annealed in 17 s, f = 24.2932. Structure annealed in 17 s, f = 22.8706. Structure annealed in 17 s, f = 5.95395. Structure annealed in 17 s, f = 10.7086. Structure annealed in 17 s, f = 19.8541. Structure annealed in 17 s, f = 17.5094. Structure annealed in 17 s, f = 8.33175. Structure annealed in 20 s, f = 666.789. Structure annealed in 17 s, f = 7.97100. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 5.95 119 0.0221 1.20 0 0.0000 0.00 5 12.1 0.28 0 0.8854 4.49 2 6.97 136 0.0245 0.89 0 0.0000 0.00 4 13.2 0.27 0 0.8040 4.39 3 7.18 132 0.0246 0.81 0 0.0000 0.00 6 14.3 0.29 1 0.7696 5.14 4 7.61 143 0.0235 0.77 0 0.0000 0.00 9 14.9 0.37 2 1.5449 10.25 5 7.97 137 0.0248 0.83 0 0.0000 0.00 12 16.4 0.25 1 0.8706 5.13 6 8.19 137 0.0255 1.22 0 0.0061 0.01 9 15.9 0.34 0 1.0202 4.14 7 8.33 121 0.0265 1.19 0 0.0000 0.00 12 15.2 0.27 0 0.9379 4.94 8 8.38 115 0.0271 0.96 0 0.0000 0.00 5 14.5 0.31 1 0.9716 5.23 9 9.27 165 0.0271 0.78 0 0.0000 0.00 11 17.6 0.30 2 1.2881 8.71 10 9.43 127 0.0293 0.89 0 0.0000 0.00 7 15.6 0.27 0 0.8858 4.06 11 10.09 134 0.0289 1.28 0 0.0000 0.00 10 17.5 0.32 1 1.1723 8.29 12 10.18 137 0.0305 1.18 0 0.0000 0.00 13 15.3 0.33 3 1.4018 8.96 13 10.44 147 0.0290 1.15 0 0.0000 0.00 16 18.1 0.39 1 1.0953 5.51 14 10.50 125 0.0314 1.47 0 0.0000 0.00 9 15.6 0.29 1 1.0490 5.00 15 10.71 126 0.0297 1.28 0 0.0000 0.00 15 17.2 0.40 0 0.7798 4.60 16 11.54 156 0.0313 1.17 0 0.0000 0.00 13 17.9 0.37 2 1.4761 8.72 17 11.70 142 0.0324 1.10 0 0.0108 0.02 11 18.1 0.36 1 0.9377 5.37 18 11.84 146 0.0314 1.18 0 0.0000 0.00 16 19.8 0.40 1 1.0956 5.63 19 11.97 138 0.0331 1.57 0 0.0000 0.00 12 17.0 0.39 1 0.8005 5.68 20 12.37 149 0.0342 1.25 0 0.0000 0.00 12 17.5 0.36 1 0.9622 5.86 Ave 9.53 137 0.0283 1.11 0 0.0008 0.00 10 16.2 0.33 1 1.0374 6.00 +/- 1.84 12 0.0034 0.22 0 0.0026 0.00 3 1.8 0.05 1 0.2262 1.82 Min 5.95 115 0.0221 0.77 0 0.0000 0.00 4 12.1 0.25 0 0.7696 4.06 Max 12.37 165 0.0342 1.57 0 0.0108 0.02 16 19.8 0.40 3 1.5449 10.25 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 56 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2422 upper limits, 3011 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1428 of 7922 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1304 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6494 of 7922 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5948 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4949 upper limits added, 99/242 at lower/upper bound, average 4.35 A. 1811 duplicate distance restraints deleted. 672 ambiguous distance restraints replaced by 1084 unambiguous ones. 1119 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2431 upper limits, 2431 assignments. Distance bounds: All : 2431 100.0% Intraresidue, |i-j|=0 : 495 20.4% Sequential, |i-j|=1 : 577 23.7% Short-range, |i-j|<=1 : 1072 44.1% Medium-range, 1<|i-j|<5: 426 17.5% Long-range, |i-j|>=5 : 933 38.4% Limit -2.99 A : 131 5.4% Limit 3.00-3.99 A : 670 27.6% Limit 4.00-4.99 A : 752 30.9% Limit 5.00-5.99 A : 572 23.5% Limit 6.00- A : 306 12.6% Restraints for 1 disulphide bridges added. Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 16.7068. Structure annealed in 16 s, f = 6.79899. Structure annealed in 16 s, f = 16.7962. Structure annealed in 16 s, f = 13.8926. Structure annealed in 16 s, f = 14.3252. Structure annealed in 17 s, f = 34.7083. Structure annealed in 16 s, f = 25.4859. Structure annealed in 16 s, f = 5.27275. Structure annealed in 16 s, f = 13.6919. Structure annealed in 16 s, f = 15.5077. Structure annealed in 16 s, f = 14.5299. Structure annealed in 16 s, f = 9.23496. Structure annealed in 16 s, f = 7.69545. Structure annealed in 16 s, f = 7.32831. Structure annealed in 16 s, f = 6.81668. Structure annealed in 16 s, f = 7.14743. Structure annealed in 16 s, f = 9.08329. Structure annealed in 16 s, f = 13.7873. Structure annealed in 16 s, f = 7.29048. Structure annealed in 17 s, f = 16.2275. Structure annealed in 16 s, f = 9.62737. Structure annealed in 16 s, f = 14.2446. Structure annealed in 16 s, f = 7.90344. Structure annealed in 17 s, f = 29.8468. Structure annealed in 16 s, f = 7.80167. Structure annealed in 16 s, f = 5.77528. Structure annealed in 16 s, f = 5.63392. Structure annealed in 19 s, f = 731.825. Structure annealed in 16 s, f = 11.4776. Structure annealed in 16 s, f = 9.30817. Structure annealed in 19 s, f = 819.168. Structure annealed in 17 s, f = 31.5255. Structure annealed in 16 s, f = 11.1011. Structure annealed in 16 s, f = 13.3768. Structure annealed in 16 s, f = 6.75600. Structure annealed in 16 s, f = 6.41286. Structure annealed in 16 s, f = 8.34807. Structure annealed in 16 s, f = 11.2551. Structure annealed in 16 s, f = 22.4898. Structure annealed in 16 s, f = 17.7561. Structure annealed in 16 s, f = 16.3510. Structure annealed in 16 s, f = 7.56902. Structure annealed in 16 s, f = 8.63915. Structure annealed in 17 s, f = 31.6427. Structure annealed in 17 s, f = 25.6111. Structure annealed in 16 s, f = 9.77098. Structure annealed in 16 s, f = 5.41154. Structure annealed in 16 s, f = 14.6259. Structure annealed in 16 s, f = 15.8580. Structure annealed in 16 s, f = 11.5331. Structure annealed in 16 s, f = 17.5651. Structure annealed in 16 s, f = 17.3003. Structure annealed in 17 s, f = 12.6543. Structure annealed in 16 s, f = 25.7982. Structure annealed in 16 s, f = 9.03096. Structure annealed in 16 s, f = 10.2105. Structure annealed in 16 s, f = 10.6863. Structure annealed in 16 s, f = 21.4366. Structure annealed in 16 s, f = 8.55583. Structure annealed in 16 s, f = 13.4288. Structure annealed in 16 s, f = 7.92455. Structure annealed in 16 s, f = 8.84083. Structure annealed in 16 s, f = 19.0239. Structure annealed in 16 s, f = 9.35548. Structure annealed in 16 s, f = 6.67287. Structure annealed in 16 s, f = 19.8946. Structure annealed in 16 s, f = 8.17615. Structure annealed in 16 s, f = 12.6099. Structure annealed in 16 s, f = 12.3254. Structure annealed in 16 s, f = 11.5819. Structure annealed in 17 s, f = 27.2459. Structure annealed in 16 s, f = 13.2149. Structure annealed in 16 s, f = 13.4046. Structure annealed in 16 s, f = 7.08012. Structure annealed in 16 s, f = 13.4813. Structure annealed in 17 s, f = 13.5134. Structure annealed in 17 s, f = 8.04097. Structure annealed in 16 s, f = 5.09264. Structure annealed in 16 s, f = 10.1511. Structure annealed in 16 s, f = 22.8646. Structure annealed in 16 s, f = 28.9982. Structure annealed in 16 s, f = 18.2331. Structure annealed in 16 s, f = 19.3091. Structure annealed in 16 s, f = 12.1003. Structure annealed in 16 s, f = 11.2216. Structure annealed in 16 s, f = 10.7177. Structure annealed in 16 s, f = 6.27859. Structure annealed in 16 s, f = 23.9833. Structure annealed in 16 s, f = 28.3299. Structure annealed in 16 s, f = 10.3213. Structure annealed in 16 s, f = 5.41703. Structure annealed in 16 s, f = 23.1289. Structure annealed in 16 s, f = 6.48455. Structure annealed in 16 s, f = 14.0266. Structure annealed in 16 s, f = 12.8698. Structure annealed in 16 s, f = 18.5273. Structure annealed in 16 s, f = 7.60252. Structure annealed in 16 s, f = 10.2160. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 5.09 97 0.0250 0.77 0 0.0000 0.00 3 8.9 0.24 1 0.7161 5.11 2 5.27 124 0.0224 0.74 0 0.0000 0.00 7 11.4 0.36 0 0.5716 3.44 3 5.41 126 0.0238 0.75 0 0.0000 0.00 4 11.2 0.30 0 0.8144 4.36 4 5.42 126 0.0235 0.74 0 0.0000 0.00 6 10.6 0.30 0 0.6865 3.88 5 5.63 125 0.0227 0.74 0 0.0000 0.00 8 12.2 0.33 0 0.6699 4.21 6 5.78 117 0.0255 0.82 0 0.0000 0.00 4 11.2 0.28 0 0.6251 3.25 7 6.28 133 0.0261 0.88 0 0.0000 0.00 5 13.1 0.30 1 0.8137 6.13 8 6.41 125 0.0271 0.82 0 0.0000 0.00 5 11.5 0.29 1 0.8094 5.29 9 6.48 124 0.0252 0.91 0 0.0000 0.00 9 12.8 0.34 0 0.7479 4.29 10 6.67 120 0.0269 1.00 0 0.0000 0.00 7 12.3 0.36 0 0.7691 4.26 11 6.76 132 0.0260 0.75 0 0.0000 0.00 8 13.9 0.35 0 0.5463 3.59 12 6.80 124 0.0285 0.88 0 0.0000 0.00 5 11.6 0.28 0 0.6958 3.17 13 6.82 139 0.0265 0.88 0 0.0000 0.00 9 13.8 0.33 0 0.6916 3.44 14 6.94 120 0.0287 0.90 0 0.0240 0.04 5 11.5 0.28 0 0.7930 4.31 15 7.08 131 0.0257 0.78 0 0.0000 0.00 11 14.3 0.33 0 0.5685 3.67 16 7.15 141 0.0281 0.90 0 0.0000 0.00 8 13.1 0.28 0 0.6583 2.97 17 7.29 134 0.0280 0.91 0 0.0000 0.00 9 12.9 0.31 0 0.6395 3.44 18 7.33 133 0.0260 0.83 0 0.0000 0.00 11 16.4 0.33 0 0.7485 2.90 19 7.57 117 0.0297 0.89 0 0.0000 0.00 8 12.0 0.31 1 0.7068 5.28 20 7.60 117 0.0285 0.90 0 0.0000 0.00 7 13.9 0.32 0 0.6113 3.43 Ave 6.49 125 0.0262 0.84 0 0.0012 0.00 7 12.4 0.31 0 0.6942 4.02 +/- 0.78 9 0.0020 0.07 0 0.0052 0.01 2 1.6 0.03 0 0.0816 0.85 Min 5.09 97 0.0224 0.74 0 0.0000 0.00 3 8.9 0.24 0 0.5463 2.90 Max 7.60 141 0.0297 1.00 0 0.0240 0.04 11 16.4 0.36 1 0.8144 6.13 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 52 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2431 upper limits, 2431 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 2.1359 20 ******************** swapped 12 MET HB2 HB3 3.1752 20 -------------------- as input 12 MET HG2 HG3 3.3539 20 ******************** swapped 13 ILE HG12 HG13 5.2175 20 -------------------- as input 14 LEU HB2 HB3 1.3498 20 -------------------- as input 15 ILE HG12 HG13 0.7595 20 ******************** swapped 16 GLN HB2 HB3 0.9028 20 ******************** swapped 19 GLU HG2 HG3 3.9944 20 -------------------- as input 21 GLU HB2 HB3 3.3767 20 -------------------- as input 21 GLU HG2 HG3 2.1328 20 ******************** swapped 22 LEU HB2 HB3 1.0245 20 ******************** swapped 27 LYS HB2 HB3 0.2245 20 -------------------- as input 32 GLU HB2 HB3 1.1966 20 -------------------- as input 33 GLU HB2 HB3 4.4844 20 -------------------- as input 33 GLU HG2 HG3 1.0401 20 -------------------- as input 36 LYS HB2 HB3 0.8926 20 -------------------- as input 36 LYS HD2 HD3 1.9030 20 ******************** swapped 38 ARG HB2 HB3 3.3567 20 -------------------- as input 38 ARG HG2 HG3 1.1543 20 -------------------- as input 39 TYR HB2 HB3 2.5912 20 -------------------- as input 42 ILE HG12 HG13 0.5198 20 -------------------- as input 43 LEU HB2 HB3 0.2135 20 -------------------- as input 45 LYS HG2 HG3 0.5432 20 -------------------- as input 45 LYS HD2 HD3 0.7395 20 -------------------- as input 48 TYR HB2 HB3 2.0241 20 -------------------- as input 51 GLY HA2 HA3 0.3695 20 -------------------- as input 61 LYS HB2 HB3 0.4741 20 ******************** swapped 62 GLY HA2 HA3 0.2461 20 -------------------- as input 74 GLU HB2 HB3 1.1529 20 -------------------- as input 82 GLU HB2 HB3 0.8839 20 -------------------- as input 82 GLU HG2 HG3 1.3171 20 -------------------- as input 84 ILE HG12 HG13 1.4112 20 ******************** swapped 85 TYR HB2 HB3 0.5133 20 ******************** swapped 86 GLU HB2 HB3 0.8928 20 -------------------- as input 86 GLU HG2 HG3 2.5091 20 ******************** swapped 94 TYR HB2 HB3 1.9327 20 ******************** swapped 95 PHE HB2 HB3 0.7078 20 -------------------- as input 96 VAL QG1 QG2 38.1027 20 -------------------- as input 98 LYS HB2 HB3 0.3173 20 ******************** swapped 98 LYS HD2 HD3 1.2722 20 ******************** swapped 100 ILE HG12 HG13 0.2057 20 -------------------- as input 41 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 41 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2477 Distance restraint file "final.upl" written, 2474 upper limits, 2474 assignments. Distance bounds: All : 2477 100.0% Intraresidue, |i-j|=0 : 527 21.3% Sequential, |i-j|=1 : 572 23.1% Short-range, |i-j|<=1 : 1099 44.4% Medium-range, 1<|i-j|<5: 428 17.3% Long-range, |i-j|>=5 : 950 38.4% Limit -2.99 A : 141 5.7% Limit 3.00-3.99 A : 729 29.4% Limit 4.00-4.99 A : 818 33.0% Limit 5.00-5.99 A : 527 21.3% Limit 6.00- A : 262 10.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for 1 disulphide bridges added. 41 stereospecific assignments defined. *** WARNING: Wrong name "CYS" for residue CYSS 88. *** WARNING: Wrong name "CYS" for residue CYSS 92. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 4.07111. Structure annealed in 17 s, f = 3.21002. Structure annealed in 17 s, f = 4.37033. Structure annealed in 17 s, f = 3.44139. Structure annealed in 17 s, f = 4.05453. Structure annealed in 17 s, f = 2.13848. Structure annealed in 17 s, f = 2.40486. Structure annealed in 17 s, f = 2.56260. Structure annealed in 17 s, f = 3.96279. Structure annealed in 17 s, f = 2.70358. Structure annealed in 17 s, f = 2.72189. Structure annealed in 17 s, f = 3.18182. Structure annealed in 17 s, f = 5.44844. Structure annealed in 17 s, f = 4.07694. Structure annealed in 17 s, f = 4.66721. Structure annealed in 17 s, f = 3.10228. Structure annealed in 17 s, f = 4.83561. Structure annealed in 17 s, f = 3.56366. Structure annealed in 17 s, f = 3.68009. Structure annealed in 17 s, f = 3.92836. Structure annealed in 17 s, f = 3.60241. Structure annealed in 17 s, f = 4.23101. Structure annealed in 17 s, f = 4.80147. Structure annealed in 17 s, f = 4.17365. Structure annealed in 17 s, f = 3.88483. Structure annealed in 17 s, f = 3.06435. Structure annealed in 17 s, f = 3.17758. Structure annealed in 17 s, f = 2.86782. Structure annealed in 17 s, f = 2.54594. Structure annealed in 17 s, f = 3.73516. Structure annealed in 17 s, f = 3.11810. Structure annealed in 17 s, f = 4.28153. Structure annealed in 17 s, f = 4.39067. Structure annealed in 17 s, f = 3.97659. Structure annealed in 17 s, f = 3.68980. Structure annealed in 17 s, f = 2.33127. Structure annealed in 17 s, f = 4.23751. Structure annealed in 17 s, f = 3.04558. Structure annealed in 17 s, f = 3.25086. Structure annealed in 17 s, f = 3.42786. Structure annealed in 17 s, f = 2.63519. Structure annealed in 17 s, f = 4.35323. Structure annealed in 17 s, f = 4.40029. Structure annealed in 17 s, f = 5.03558. Structure annealed in 17 s, f = 4.24956. Structure annealed in 17 s, f = 3.78070. Structure annealed in 17 s, f = 2.51592. Structure annealed in 19 s, f = 698.016. Structure annealed in 17 s, f = 2.65208. Structure annealed in 17 s, f = 3.33147. Structure annealed in 17 s, f = 3.89081. Structure annealed in 17 s, f = 2.19384. Structure annealed in 17 s, f = 3.04951. Structure annealed in 17 s, f = 2.40559. Structure annealed in 17 s, f = 3.38006. Structure annealed in 17 s, f = 4.18663. Structure annealed in 17 s, f = 4.46690. Structure annealed in 17 s, f = 2.17833. Structure annealed in 17 s, f = 4.23281. Structure annealed in 17 s, f = 3.94195. Structure annealed in 17 s, f = 5.24983. Structure annealed in 17 s, f = 19.7581. Structure annealed in 17 s, f = 3.97326. Structure annealed in 17 s, f = 4.16823. Structure annealed in 17 s, f = 2.51141. Structure annealed in 17 s, f = 3.29411. Structure annealed in 17 s, f = 23.8436. Structure annealed in 17 s, f = 3.20619. Structure annealed in 17 s, f = 5.45486. Structure annealed in 17 s, f = 2.86277. Structure annealed in 17 s, f = 3.96032. Structure annealed in 17 s, f = 2.62528. Structure annealed in 17 s, f = 2.09986. Structure annealed in 17 s, f = 3.64106. Structure annealed in 17 s, f = 4.91845. Structure annealed in 17 s, f = 2.33952. Structure annealed in 17 s, f = 6.20088. Structure annealed in 17 s, f = 3.33362. Structure annealed in 17 s, f = 2.15793. Structure annealed in 17 s, f = 3.31966. Structure annealed in 17 s, f = 5.27295. Structure annealed in 17 s, f = 3.76630. Structure annealed in 17 s, f = 21.9778. Structure annealed in 17 s, f = 2.59834. Structure annealed in 17 s, f = 3.09551. Structure annealed in 17 s, f = 3.98067. Structure annealed in 17 s, f = 5.71424. Structure annealed in 20 s, f = 734.483. Structure annealed in 17 s, f = 3.71476. Structure annealed in 17 s, f = 4.46818. Structure annealed in 17 s, f = 3.58667. Structure annealed in 17 s, f = 19.8831. Structure annealed in 17 s, f = 3.94302. Structure annealed in 17 s, f = 2.93132. Structure annealed in 17 s, f = 2.02714. Structure annealed in 18 s, f = 106.346. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.03 76 0.0108 0.74 0 0.0000 0.00 2 7.0 0.24 0 0.3946 2.77 2 2.10 77 0.0115 0.74 0 0.0315 0.05 2 6.5 0.24 0 0.4076 3.03 3 2.14 72 0.0117 0.74 0 0.0496 0.09 2 6.6 0.24 0 0.3682 2.83 4 2.16 67 0.0119 0.74 0 0.0065 0.01 2 6.4 0.24 0 0.3812 2.88 5 2.18 74 0.0115 0.74 0 0.0226 0.04 2 7.0 0.24 0 0.3692 2.57 6 2.19 65 0.0120 0.74 0 0.0010 0.00 2 6.5 0.24 0 0.3307 2.53 7 2.33 70 0.0112 0.74 0 0.0014 0.00 4 7.1 0.25 0 0.4067 3.36 8 2.34 71 0.0126 0.75 0 0.0341 0.06 2 6.9 0.24 0 0.3430 2.68 9 2.40 88 0.0116 0.74 0 0.0061 0.01 3 7.8 0.25 0 0.4330 2.82 10 2.41 74 0.0126 0.74 0 0.0000 0.00 4 6.5 0.23 0 0.4914 4.11 11 2.51 83 0.0124 0.74 0 0.0088 0.01 2 8.6 0.28 0 0.4447 3.28 12 2.52 74 0.0135 0.74 0 0.0000 0.00 2 6.4 0.24 0 0.4484 3.73 13 2.55 88 0.0128 0.74 0 0.0079 0.01 4 7.2 0.24 0 0.3350 2.27 14 2.56 87 0.0115 0.74 0 0.0042 0.01 5 8.1 0.24 0 0.3345 2.44 15 2.60 87 0.0128 0.74 0 0.0000 0.00 4 7.6 0.24 0 0.3636 2.64 16 2.63 90 0.0117 0.75 0 0.0223 0.03 3 8.6 0.30 0 0.4395 2.94 17 2.64 66 0.0136 0.74 0 0.0123 0.02 3 6.5 0.27 0 0.5461 4.48 18 2.65 75 0.0127 0.74 0 0.0422 0.07 2 8.3 0.27 0 0.5614 4.50 19 2.70 92 0.0119 0.74 0 0.0138 0.02 4 8.6 0.24 0 0.3895 2.95 20 2.72 92 0.0120 0.74 0 0.0260 0.04 4 8.6 0.24 0 0.4093 2.67 Ave 2.42 78 0.0121 0.74 0 0.0145 0.02 3 7.3 0.25 0 0.4099 3.07 +/- 0.22 9 0.0007 0.00 0 0.0149 0.03 1 0.8 0.01 0 0.0638 0.64 Min 2.03 65 0.0108 0.74 0 0.0000 0.00 2 6.4 0.23 0 0.3307 2.27 Max 2.72 92 0.0136 0.75 0 0.0496 0.09 5 8.6 0.30 0 0.5614 4.50 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 75 25 0 0 2 73 27 0 0 3 68 31 1 0 4 77 23 0 0 5 70 30 0 0 6 78 22 0 0 7 76 24 0 0 8 72 28 0 0 9 76 24 0 0 10 69 31 0 0 11 72 28 0 0 12 69 31 0 0 13 73 26 1 0 14 71 29 0 0 15 73 27 0 0 16 73 27 0 0 17 69 31 0 0 18 70 30 0 0 19 74 26 0 0 20 72 27 1 0 all 72.5% 27.4% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 50 s Total computation time: 537 s *** ERROR: Illegal command "~". CE1 TYR 55 81.718 118.132 43.696 11 5565 1 0.080 HB3 TYR 46 5672 2 0.021 HZ PHE 90 5673 2 0.021 HZ PHE 90 5674 2 0.021 HZ PHE 90 9721 2 0.080 HB3 TYR 46 9735 2 0.080 HB3 TYR 46 11322 3 -43.696 CE1 TYR 55 11328 3 -43.696 CE1 TYR 55 11329 3 -43.696 CE1 TYR 55 11340 3 -43.696 CE1 TYR 55 11341 3 -43.696 CE1 TYR 55 5565 1 -1.047 HB3 TYR 46 5672 2 -0.022 HZ PHE 90 5673 2 -0.022 HZ PHE 90 5674 2 -0.022 HZ PHE 90 10758 3 13.658 CE1 TYR 94 10815 3 36.414 CE1 TYR 55 10819 3 36.414 CE1 TYR 55 10820 3 36.414 CE1 TYR 55 10821 3 36.414 CE1 TYR 55 10822 3 36.414 CE1 TYR 55 10824 3 36.414 CE1 TYR 55 30 deviations larger than tolerance. =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4939 upper limits added, 99/241 at lower/upper bound, average 4.34 A. 1823 duplicate distance restraints deleted. 747 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2369 upper limits, 2881 assignments. Distance bounds: All : 2369 100.0% Intraresidue, |i-j|=0 : 506 21.4% Sequential, |i-j|=1 : 577 24.4% Short-range, |i-j|<=1 : 1083 45.7% Medium-range, 1<|i-j|<5: 406 17.1% Long-range, |i-j|>=5 : 880 37.1% Limit -2.99 A : 153 6.5% Limit 3.00-3.99 A : 705 29.8% Limit 4.00-4.99 A : 814 34.4% Limit 5.00-5.99 A : 503 21.2% Limit 6.00- A : 194 8.2% 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 21.5130. Structure annealed in 17 s, f = 4.00234. Structure annealed in 17 s, f = 24.2032. Structure annealed in 17 s, f = 13.6430. Structure annealed in 17 s, f = 38.0337. Structure annealed in 17 s, f = 17.2843. Structure annealed in 17 s, f = 34.2092. Structure annealed in 17 s, f = 44.1255. Structure annealed in 17 s, f = 20.9012. Structure annealed in 17 s, f = 17.2126. Structure annealed in 19 s, f = 693.844. Structure annealed in 17 s, f = 11.6572. Structure annealed in 17 s, f = 17.0329. Structure annealed in 17 s, f = 36.8306. Structure annealed in 17 s, f = 46.6885. Structure annealed in 17 s, f = 10.6720. Structure annealed in 17 s, f = 29.9862. Structure annealed in 18 s, f = 82.4929. Structure annealed in 17 s, f = 10.1805. Structure annealed in 17 s, f = 22.8955. Structure annealed in 17 s, f = 16.4098. Structure annealed in 17 s, f = 31.5913. Structure annealed in 17 s, f = 10.3317. Structure annealed in 17 s, f = 15.6784. Structure annealed in 17 s, f = 11.8392. Structure annealed in 17 s, f = 23.2252. Structure annealed in 17 s, f = 34.5761. Structure annealed in 17 s, f = 6.18899. Structure annealed in 17 s, f = 12.7069. Structure annealed in 17 s, f = 8.87239. Structure annealed in 17 s, f = 14.7943. Structure annealed in 17 s, f = 25.0473. Structure annealed in 17 s, f = 6.42548. Structure annealed in 17 s, f = 40.1138. Structure annealed in 17 s, f = 22.1630. Structure annealed in 17 s, f = 22.4690. Structure annealed in 17 s, f = 17.2293. Structure annealed in 17 s, f = 17.2840. Structure annealed in 17 s, f = 16.5981. Structure annealed in 17 s, f = 16.2187. Structure annealed in 17 s, f = 46.8924. Structure annealed in 17 s, f = 41.2915. Structure annealed in 17 s, f = 33.6067. Structure annealed in 17 s, f = 35.2526. Structure annealed in 17 s, f = 31.6060. Structure annealed in 17 s, f = 28.2782. Structure annealed in 17 s, f = 35.2726. Structure annealed in 17 s, f = 21.8918. Structure annealed in 17 s, f = 36.8385. Structure annealed in 17 s, f = 18.1336. Structure annealed in 17 s, f = 8.38161. Structure annealed in 17 s, f = 27.2063. Structure annealed in 17 s, f = 11.3471. Structure annealed in 17 s, f = 10.4390. Structure annealed in 17 s, f = 35.1317. Structure annealed in 17 s, f = 27.2139. Structure annealed in 17 s, f = 28.9048. Structure annealed in 17 s, f = 28.2870. Structure annealed in 17 s, f = 37.8759. Structure annealed in 17 s, f = 16.4733. Structure annealed in 17 s, f = 34.9540. Structure annealed in 17 s, f = 29.5390. Structure annealed in 17 s, f = 26.8434. Structure annealed in 17 s, f = 16.4575. Structure annealed in 17 s, f = 16.7188. Structure annealed in 17 s, f = 11.2434. Structure annealed in 17 s, f = 13.5583. Structure annealed in 17 s, f = 20.5319. Structure annealed in 17 s, f = 8.69816. Structure annealed in 17 s, f = 21.6559. Structure annealed in 17 s, f = 13.5855. Structure annealed in 20 s, f = 728.572. Structure annealed in 17 s, f = 21.7016. Structure annealed in 17 s, f = 4.78918. Structure annealed in 17 s, f = 15.9315. Structure annealed in 17 s, f = 23.0272. Structure annealed in 17 s, f = 21.2203. Structure annealed in 17 s, f = 26.0704. Structure annealed in 17 s, f = 45.0334. Structure annealed in 17 s, f = 8.68579. Structure annealed in 17 s, f = 28.0794. Structure annealed in 17 s, f = 30.1603. Structure annealed in 17 s, f = 24.7819. Structure annealed in 17 s, f = 13.8673. Structure annealed in 17 s, f = 21.7691. Structure annealed in 17 s, f = 20.9788. Structure annealed in 17 s, f = 41.5160. Structure annealed in 17 s, f = 21.8908. Structure annealed in 17 s, f = 25.2205. Structure annealed in 17 s, f = 12.6150. Structure annealed in 17 s, f = 23.8979. Structure annealed in 17 s, f = 22.8230. Structure annealed in 17 s, f = 27.5839. Structure annealed in 17 s, f = 11.4742. Structure annealed in 17 s, f = 13.4716. Structure annealed in 17 s, f = 21.6634. Structure annealed in 17 s, f = 20.9140. Structure annealed in 17 s, f = 12.6708. 100 structures finished in 40 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 4.00 80 0.0186 0.67 0 0.0000 0.00 4 9.4 0.32 0 0.5537 2.70 2 4.79 89 0.0209 0.88 0 0.0000 0.00 4 9.3 0.33 0 0.3828 2.34 3 6.19 107 0.0240 0.88 0 0.0000 0.00 7 11.6 0.32 0 0.6699 3.90 4 6.43 101 0.0263 0.96 0 0.0000 0.00 5 8.1 0.32 1 0.8880 7.10 5 8.38 127 0.0289 0.78 0 0.0000 0.00 7 10.8 0.44 3 1.5305 10.72 6 8.69 138 0.0279 0.93 0 0.0000 0.00 10 14.6 0.37 0 0.9166 4.27 7 8.70 146 0.0292 0.91 0 0.0054 0.01 9 13.9 0.35 0 0.7560 3.21 8 8.87 121 0.0293 1.28 0 0.0000 0.00 9 13.0 0.31 1 0.8786 5.47 9 10.18 135 0.0310 1.32 0 0.0000 0.00 10 16.2 0.33 1 0.9755 5.92 10 10.33 140 0.0305 0.97 0 0.0000 0.00 11 15.4 0.42 2 1.3869 8.85 11 10.44 150 0.0346 1.22 0 0.0000 0.00 5 12.2 0.26 1 1.0726 7.39 12 10.67 151 0.0317 0.94 0 0.0000 0.00 12 16.9 0.32 1 0.8710 6.20 13 11.24 145 0.0360 1.34 0 0.0000 0.00 9 12.6 0.25 0 0.6984 2.79 14 11.35 118 0.0334 1.29 0 0.0000 0.00 11 15.4 0.37 1 1.0533 8.43 15 11.47 144 0.0361 1.36 0 0.0000 0.00 7 13.3 0.28 1 1.1301 7.07 16 11.66 134 0.0315 0.87 0 0.0000 0.00 16 17.7 0.49 1 1.1270 6.10 17 11.84 166 0.0337 0.90 0 0.0000 0.00 11 17.2 0.43 2 1.4392 9.38 18 12.62 181 0.0350 0.91 0 0.0000 0.00 14 17.5 0.35 2 1.2060 5.88 19 12.67 140 0.0366 0.94 0 0.0000 0.00 10 16.9 0.30 0 0.9180 4.26 20 12.71 131 0.0365 1.46 0 0.0000 0.00 11 16.6 0.31 0 0.7991 4.34 Ave 9.66 132 0.0306 1.04 0 0.0003 0.00 9 13.9 0.34 1 0.9627 5.82 +/- 2.54 24 0.0050 0.22 0 0.0012 0.00 3 2.9 0.06 1 0.2844 2.31 Min 4.00 80 0.0186 0.67 0 0.0000 0.00 4 8.1 0.25 0 0.3828 2.34 Max 12.71 181 0.0366 1.46 0 0.0054 0.01 16 17.7 0.49 3 1.5305 10.72 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 54 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2369 upper limits, 2881 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1434 of 7913 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1314 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6479 of 7913 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5894 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4914 upper limits added, 96/243 at lower/upper bound, average 4.34 A. 1803 duplicate distance restraints deleted. 662 ambiguous distance restraints replaced by 1078 unambiguous ones. 1136 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2391 upper limits, 2391 assignments. Distance bounds: All : 2391 100.0% Intraresidue, |i-j|=0 : 492 20.6% Sequential, |i-j|=1 : 576 24.1% Short-range, |i-j|<=1 : 1068 44.7% Medium-range, 1<|i-j|<5: 418 17.5% Long-range, |i-j|>=5 : 905 37.9% Limit -2.99 A : 131 5.5% Limit 3.00-3.99 A : 646 27.0% Limit 4.00-4.99 A : 774 32.4% Limit 5.00-5.99 A : 559 23.4% Limit 6.00- A : 281 11.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 16.2544. Structure annealed in 16 s, f = 5.46900. Structure annealed in 16 s, f = 6.51255. Structure annealed in 16 s, f = 7.06093. Structure annealed in 16 s, f = 11.7441. Structure annealed in 16 s, f = 17.9346. Structure annealed in 16 s, f = 13.6458. Structure annealed in 16 s, f = 3.47815. Structure annealed in 16 s, f = 4.17212. Structure annealed in 16 s, f = 11.4081. Structure annealed in 16 s, f = 28.9226. Structure annealed in 16 s, f = 10.6689. Structure annealed in 16 s, f = 13.1161. Structure annealed in 16 s, f = 16.2532. Structure annealed in 16 s, f = 6.63110. Structure annealed in 16 s, f = 15.4902. Structure annealed in 16 s, f = 39.0960. Structure annealed in 16 s, f = 20.4790. Structure annealed in 16 s, f = 6.57804. Structure annealed in 16 s, f = 14.5504. Structure annealed in 16 s, f = 14.6339. Structure annealed in 16 s, f = 14.8046. Structure annealed in 16 s, f = 20.5337. Structure annealed in 16 s, f = 2.82516. Structure annealed in 16 s, f = 17.6534. Structure annealed in 16 s, f = 3.99542. Structure annealed in 16 s, f = 12.4457. Structure annealed in 16 s, f = 11.3373. Structure annealed in 16 s, f = 9.96223. Structure annealed in 16 s, f = 14.5317. Structure annealed in 16 s, f = 4.14100. Structure annealed in 16 s, f = 5.02542. Structure annealed in 16 s, f = 12.6342. Structure annealed in 16 s, f = 13.6035. Structure annealed in 16 s, f = 33.8846. Structure annealed in 16 s, f = 7.42862. Structure annealed in 16 s, f = 15.7520. Structure annealed in 16 s, f = 17.5072. Structure annealed in 16 s, f = 20.7785. Structure annealed in 16 s, f = 10.9715. Structure annealed in 16 s, f = 13.7971. Structure annealed in 16 s, f = 4.06192. Structure annealed in 16 s, f = 12.3012. Structure annealed in 16 s, f = 26.9332. Structure annealed in 16 s, f = 9.08372. Structure annealed in 16 s, f = 11.4480. Structure annealed in 16 s, f = 12.7168. Structure annealed in 16 s, f = 7.68598. Structure annealed in 19 s, f = 782.017. Structure annealed in 16 s, f = 13.6439. Structure annealed in 16 s, f = 13.2684. Structure annealed in 16 s, f = 4.85224. Structure annealed in 16 s, f = 7.75894. Structure annealed in 16 s, f = 43.1201. Structure annealed in 16 s, f = 19.2296. Structure annealed in 16 s, f = 25.5868. Structure annealed in 16 s, f = 5.21265. Structure annealed in 16 s, f = 11.0154. Structure annealed in 16 s, f = 16.6603. Structure annealed in 16 s, f = 13.3717. Structure annealed in 17 s, f = 39.2751. Structure annealed in 16 s, f = 11.3491. Structure annealed in 16 s, f = 16.1474. Structure annealed in 16 s, f = 12.2751. Structure annealed in 16 s, f = 6.39769. Structure annealed in 16 s, f = 23.9715. Structure annealed in 16 s, f = 7.58349. Structure annealed in 16 s, f = 27.8232. Structure annealed in 16 s, f = 19.5692. Structure annealed in 16 s, f = 4.99033. Structure annealed in 16 s, f = 26.4317. Structure annealed in 16 s, f = 15.2788. Structure annealed in 16 s, f = 16.3602. Structure annealed in 16 s, f = 7.27255. Structure annealed in 16 s, f = 22.8483. Structure annealed in 16 s, f = 6.28028. Structure annealed in 16 s, f = 12.2860. Structure annealed in 16 s, f = 14.9964. Structure annealed in 16 s, f = 5.66299. Structure annealed in 16 s, f = 15.7529. Structure annealed in 16 s, f = 12.1473. Structure annealed in 16 s, f = 5.20836. Structure annealed in 16 s, f = 11.4189. Structure annealed in 16 s, f = 3.61030. Structure annealed in 16 s, f = 6.88416. Structure annealed in 16 s, f = 5.70052. Structure annealed in 16 s, f = 4.41050. Structure annealed in 16 s, f = 4.37909. Structure annealed in 16 s, f = 6.97331. Structure annealed in 16 s, f = 4.01566. Structure annealed in 16 s, f = 9.69817. Structure annealed in 16 s, f = 23.0007. Structure annealed in 16 s, f = 9.70518. Structure annealed in 16 s, f = 5.59640. Structure annealed in 16 s, f = 4.22544. Structure annealed in 16 s, f = 9.65576. Structure annealed in 16 s, f = 13.2730. Structure annealed in 16 s, f = 4.39363. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.83 76 0.0153 0.71 0 0.0000 0.00 3 8.3 0.24 1 0.8560 5.32 2 3.48 108 0.0186 0.70 0 0.0000 0.00 2 8.5 0.38 0 0.4884 3.08 3 3.61 71 0.0199 0.94 0 0.0000 0.00 3 7.7 0.24 0 0.3704 2.95 4 4.00 61 0.0205 0.94 0 0.0000 0.00 3 7.8 0.35 0 0.3677 3.12 5 4.02 111 0.0189 0.71 0 0.0000 0.00 5 10.6 0.27 0 0.6892 3.99 6 4.06 90 0.0202 0.94 0 0.0000 0.00 3 9.3 0.35 0 0.6544 4.57 7 4.14 81 0.0208 0.94 0 0.0000 0.00 3 9.1 0.29 0 0.8500 4.21 8 4.17 82 0.0215 0.94 0 0.0000 0.00 3 9.0 0.24 0 0.4837 3.78 9 4.23 91 0.0204 1.00 0 0.0000 0.00 6 9.7 0.28 0 0.3510 1.94 10 4.38 101 0.0214 0.95 0 0.0000 0.00 4 9.8 0.30 0 0.6517 4.83 11 4.39 97 0.0203 0.73 0 0.0031 0.01 3 10.7 0.28 1 0.9009 5.31 12 4.41 102 0.0212 1.09 0 0.0000 0.00 4 9.8 0.26 0 0.6854 4.65 13 4.85 98 0.0244 1.02 0 0.0000 0.00 3 8.7 0.26 0 0.6119 4.59 14 4.99 107 0.0233 1.00 0 0.0000 0.00 6 10.6 0.27 1 0.8657 5.65 15 5.03 103 0.0225 0.94 0 0.0055 0.01 5 11.8 0.25 0 0.7709 3.85 16 5.21 136 0.0226 0.73 0 0.0000 0.00 6 12.2 0.29 0 0.7439 4.03 17 5.21 113 0.0235 0.94 0 0.0000 0.00 3 11.0 0.24 0 0.6735 4.26 18 5.47 110 0.0240 0.94 0 0.0000 0.00 6 11.6 0.25 1 0.8287 6.59 19 5.60 101 0.0254 1.03 0 0.0000 0.00 4 10.3 0.26 0 0.4477 2.36 20 5.66 102 0.0252 1.31 0 0.0000 0.00 3 10.5 0.37 0 0.3669 2.13 Ave 4.49 97 0.0215 0.92 0 0.0004 0.00 4 9.9 0.28 0 0.6329 4.06 +/- 0.74 17 0.0024 0.15 0 0.0013 0.00 1 1.3 0.04 0 0.1828 1.18 Min 2.83 61 0.0153 0.70 0 0.0000 0.00 2 7.7 0.24 0 0.3510 1.94 Max 5.66 136 0.0254 1.31 0 0.0055 0.01 6 12.2 0.38 1 0.9009 6.59 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 52 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2391 upper limits, 2391 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 1.6682 20 ******************** swapped 12 MET HB2 HB3 3.3216 20 -------------------- as input 12 MET HG2 HG3 3.3044 20 ******************** swapped 13 ILE HG12 HG13 2.5119 20 -------------------- as input 14 LEU HB2 HB3 1.3430 20 -------------------- as input 15 ILE HG12 HG13 0.8591 20 ******************** swapped 16 GLN HB2 HB3 0.6582 20 ******************** swapped 21 GLU HB2 HB3 3.2872 20 -------------------- as input 21 GLU HG2 HG3 3.2556 20 ******************** swapped 22 LEU HB2 HB3 0.8053 20 ******************** swapped 23 VAL QG1 QG2 21.2077 20 ******************** swapped 25 ASN HB2 HB3 0.3777 20 ******************** swapped 25 ASN HD21 HD22 1.6297 20 -------------------- as input 27 LYS HB2 HB3 0.2037 20 -------------------- as input 30 PHE HB2 HB3 0.2875 20 -------------------- as input 32 GLU HB2 HB3 1.0727 20 -------------------- as input 33 GLU HB2 HB3 4.1896 20 -------------------- as input 33 GLU HG2 HG3 0.6251 20 -------------------- as input 36 LYS HB2 HB3 1.8926 20 -------------------- as input 36 LYS HG2 HG3 4.6163 20 -------------------- as input 36 LYS HD2 HD3 0.9701 20 ******************** swapped 38 ARG HB2 HB3 2.4644 20 -------------------- as input 38 ARG HG2 HG3 0.6506 20 -------------------- as input 39 TYR HB2 HB3 2.5333 20 -------------------- as input 42 ILE HG12 HG13 1.8513 20 -------------------- as input 48 TYR HB2 HB3 2.2285 20 -------------------- as input 51 GLY HA2 HA3 0.3126 20 -------------------- as input 60 LEU HB2 HB3 0.2170 20 ******************** swapped 61 LYS HB2 HB3 0.7247 20 ******************** swapped 82 GLU HB2 HB3 1.2286 20 -------------------- as input 82 GLU HG2 HG3 1.5033 20 -------------------- as input 84 ILE HG12 HG13 2.1251 20 ******************** swapped 85 TYR HB2 HB3 0.5582 20 ******************** swapped 86 GLU HB2 HB3 1.0126 20 -------------------- as input 86 GLU HG2 HG3 2.5972 20 ******************** swapped 94 TYR HB2 HB3 0.9060 20 ******************** swapped 95 PHE HB2 HB3 1.1216 20 -------------------- as input 96 VAL QG1 QG2 35.4023 20 -------------------- as input 98 LYS HB2 HB3 1.6036 20 ******************** swapped 98 LYS HD2 HD3 1.2158 20 ******************** swapped 103 LEU HB2 HB3 0.3229 20 -------------------- as input 103 LEU QD1 QD2 0.4211 20 -------------------- as input 42 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 42 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2444 Distance restraint file "final.upl" written, 2441 upper limits, 2441 assignments. Distance bounds: All : 2444 100.0% Intraresidue, |i-j|=0 : 527 21.6% Sequential, |i-j|=1 : 581 23.8% Short-range, |i-j|<=1 : 1108 45.3% Medium-range, 1<|i-j|<5: 421 17.2% Long-range, |i-j|>=5 : 915 37.4% Limit -2.99 A : 143 5.9% Limit 3.00-3.99 A : 706 28.9% Limit 4.00-4.99 A : 833 34.1% Limit 5.00-5.99 A : 519 21.2% Limit 6.00- A : 243 9.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for 1 disulphide bridges added. Angle restraint file "talos3.aco" read, 98 restraints for 98 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 3.00937. Structure annealed in 17 s, f = 1.64931. Structure annealed in 17 s, f = 2.11966. Structure annealed in 17 s, f = 2.44791. Structure annealed in 17 s, f = 10.7663. Structure annealed in 17 s, f = 11.4766. Structure annealed in 17 s, f = 1.67261. Structure annealed in 17 s, f = 1.91693. Structure annealed in 17 s, f = 2.34469. Structure annealed in 17 s, f = 2.41666. Structure annealed in 16 s, f = 2.46015. Structure annealed in 17 s, f = 1.74696. Structure annealed in 17 s, f = 12.2906. Structure annealed in 17 s, f = 1.87406. Structure annealed in 17 s, f = 2.29633. Structure annealed in 17 s, f = 2.36498. Structure annealed in 17 s, f = 3.16238. Structure annealed in 17 s, f = 1.30214. Structure annealed in 17 s, f = 1.64647. Structure annealed in 17 s, f = 2.71074. Structure annealed in 17 s, f = 2.81340. Structure annealed in 17 s, f = 1.44482. Structure annealed in 17 s, f = 2.74361. Structure annealed in 17 s, f = 2.93566. Structure annealed in 16 s, f = 2.14802. Structure annealed in 17 s, f = 3.65755. Structure annealed in 17 s, f = 10.2327. Structure annealed in 17 s, f = 3.22237. Structure annealed in 17 s, f = 1.62723. Structure annealed in 17 s, f = 1.81800. Structure annealed in 17 s, f = 1.89168. Structure annealed in 17 s, f = 13.3883. Structure annealed in 17 s, f = 2.51269. Structure annealed in 17 s, f = 2.01451. Structure annealed in 17 s, f = 4.62765. Structure annealed in 17 s, f = 10.5300. Structure annealed in 16 s, f = 1.63861. Structure annealed in 17 s, f = 4.32037. Structure annealed in 17 s, f = 10.3129. Structure annealed in 17 s, f = 2.24491. Structure annealed in 17 s, f = 20.5865. Structure annealed in 19 s, f = 707.925. Structure annealed in 17 s, f = 3.02414. Structure annealed in 17 s, f = 2.07431. Structure annealed in 17 s, f = 3.15453. Structure annealed in 17 s, f = 12.9843. Structure annealed in 17 s, f = 2.66698. Structure annealed in 17 s, f = 18.4479. Structure annealed in 17 s, f = 2.45606. Structure annealed in 17 s, f = 2.32464. Structure annealed in 17 s, f = 3.69259. Structure annealed in 17 s, f = 2.54598. Structure annealed in 17 s, f = 12.5329. Structure annealed in 17 s, f = 28.4024. Structure annealed in 17 s, f = 1.87646. Structure annealed in 17 s, f = 3.89475. Structure annealed in 17 s, f = 17.0963. Structure annealed in 17 s, f = 3.58947. Structure annealed in 17 s, f = 3.80427. Structure annealed in 16 s, f = 2.24818. Structure annealed in 19 s, f = 712.664. Structure annealed in 17 s, f = 3.38836. Structure annealed in 17 s, f = 33.4244. Structure annealed in 17 s, f = 1.45098. Structure annealed in 17 s, f = 1.53373. Structure annealed in 17 s, f = 3.22111. Structure annealed in 17 s, f = 13.0321. Structure annealed in 17 s, f = 11.0551. Structure annealed in 16 s, f = 1.55021. Structure annealed in 17 s, f = 19.1830. Structure annealed in 17 s, f = 18.7354. Structure annealed in 17 s, f = 11.4513. Structure annealed in 17 s, f = 35.1464. Structure annealed in 17 s, f = 15.5982. Structure annealed in 17 s, f = 1.80087. Structure annealed in 16 s, f = 2.37049. Structure annealed in 17 s, f = 19.4277. Structure annealed in 16 s, f = 2.13997. Structure annealed in 17 s, f = 2.79850. Structure annealed in 16 s, f = 2.65585. Structure annealed in 16 s, f = 2.19683. Structure annealed in 16 s, f = 3.97652. Structure annealed in 16 s, f = 2.66791. Structure annealed in 20 s, f = 798.982. Structure annealed in 16 s, f = 1.41776. Structure annealed in 17 s, f = 3.06263. Structure annealed in 17 s, f = 2.46851. Structure annealed in 17 s, f = 1.79142. Structure annealed in 17 s, f = 3.12689. Structure annealed in 17 s, f = 9.91694. Structure annealed in 17 s, f = 10.9068. Structure annealed in 16 s, f = 1.64478. Structure annealed in 17 s, f = 19.8974. Structure annealed in 16 s, f = 1.60486. Structure annealed in 17 s, f = 17.9886. Structure annealed in 17 s, f = 13.0391. Structure annealed in 17 s, f = 11.1647. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.30 41 0.0085 0.52 0 0.0013 0.00 1 4.6 0.23 0 0.3644 3.13 2 1.42 50 0.0093 0.54 0 0.0000 0.00 1 4.8 0.24 0 0.3233 2.07 3 1.44 40 0.0096 0.57 0 0.0000 0.00 1 4.7 0.24 0 0.3147 2.67 4 1.45 41 0.0092 0.53 0 0.0001 0.00 1 4.7 0.23 0 0.3766 3.10 5 1.53 48 0.0090 0.52 0 0.0014 0.00 2 5.1 0.24 0 0.3916 3.14 6 1.55 51 0.0092 0.53 0 0.0032 0.01 2 5.2 0.22 0 0.6236 4.75 7 1.60 58 0.0095 0.52 0 0.0000 0.00 1 5.6 0.24 0 0.4673 2.99 8 1.63 57 0.0097 0.51 0 0.0328 0.06 2 6.0 0.24 0 0.3364 2.86 9 1.64 69 0.0100 0.47 0 0.0213 0.04 1 5.2 0.24 0 0.3629 2.48 10 1.64 62 0.0103 0.53 0 0.0048 0.01 1 5.1 0.23 0 0.3842 3.40 11 1.65 53 0.0094 0.50 0 0.0107 0.02 1 6.1 0.23 0 0.4194 3.26 12 1.65 63 0.0097 0.49 0 0.0337 0.06 2 6.2 0.24 0 0.3365 2.70 13 1.67 48 0.0098 0.59 0 0.0034 0.01 1 5.8 0.24 0 0.4711 2.58 14 1.75 60 0.0098 0.51 0 0.0000 0.00 1 6.2 0.23 0 0.6392 3.90 15 1.79 77 0.0097 0.50 0 0.0219 0.04 2 6.1 0.24 0 0.3620 2.68 16 1.80 58 0.0101 0.57 0 0.0043 0.01 1 6.1 0.24 0 0.3676 2.45 17 1.82 56 0.0099 0.55 0 0.0550 0.09 1 5.9 0.24 0 0.3310 2.53 18 1.87 54 0.0117 0.53 0 0.0000 0.00 1 5.2 0.22 0 0.3701 3.20 19 1.88 62 0.0109 0.46 0 0.0042 0.01 1 5.9 0.24 0 0.5239 3.26 20 1.89 56 0.0106 0.51 0 0.0212 0.04 2 5.8 0.23 0 0.5248 3.23 Ave 1.65 55 0.0098 0.52 0 0.0110 0.02 1 5.5 0.24 0 0.4145 3.02 +/- 0.16 9 0.0007 0.03 0 0.0149 0.03 0 0.6 0.01 0 0.0940 0.57 Min 1.30 40 0.0085 0.46 0 0.0000 0.00 1 4.6 0.22 0 0.3147 2.07 Max 1.89 77 0.0117 0.59 0 0.0550 0.09 2 6.2 0.24 0 0.6392 4.75 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 79 21 0 0 2 79 21 0 0 3 79 21 0 0 4 76 24 0 0 5 72 28 0 0 6 78 20 2 0 7 72 28 0 0 8 72 28 0 0 9 66 34 0 0 10 76 24 0 0 11 71 29 0 0 12 74 26 0 0 13 71 29 0 0 14 67 32 1 0 15 72 28 0 0 16 72 27 1 0 17 73 27 0 0 18 78 21 1 0 19 70 30 0 0 20 72 28 0 0 all 73.5% 26.3% 0.3% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 51 s Total computation time: 158 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ILE 2 H HA HB QG2 QG1 QD1 GLY 3 H QA MET 4 H HA QB QG QE SER 5 H HA QB GLU 6 H HA QB QG LYS 7 H HA QB QG QD QE ARG 8 H HA QB QG QD GLY 9 H QA GLU 10 H GLN 16 H HG3 ASN 17 H HIS 24 HE1 ASN 25 H GLU 32 H ASP 41 H ILE 42 H LYS 45 H TYR 55 H GLY 56 H PHE 64 HZ ASN 68 HB2 GLN 69 H HA QB QG LYS 70 H HA QB QG QD QE ALA 71 H HA QB THR 72 H HA PHE 73 H GLU 74 H HB3 HG2 THR 75 H LYS 76 H ASN 89 H HA QB PHE 90 H GLY 91 H QA CYSS 92 H PHE 95 HZ ARG 101 H HA QB QG QD LYS 102 H HA QB QG QD QE LEU 103 H GLU 104 H HG3 HIS 105 H HA QB HD2 HE1 HIS 106 H HA QB HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 125 missing chemical shifts, completeness 79.7%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB GLN 16 66.460 17.28 29.31 2.15 24.62 35.80 CG GLN 16 73.960 36.49 33.46 1.11 30.10 36.60 H SER 40 5.732 4.11 8.36 0.64 6.37 10.52 HG2 LYS 45 0.116 4.22 1.34 0.29 0.14 3.02 CE1 TYR 55 81.718 32.08 117.33 1.11 114.30 119.80 HE2 LYS 61 1.836 4.88 2.91 0.22 1.31 3.23 H ASP 65 10.950 4.06 8.39 0.63 6.39 10.04 CG2 THR 72 61.460 27.53 21.27 1.46 17.50 25.70 HB3 LYS 76 0.456 5.43 1.76 0.24 0.78 2.30 CG GLU 104 73.960 25.09 35.57 1.53 29.80 39.20 10 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 723 0.000 0.000 0.080 0.004 2 0.030 2 1231 0.000 0.000 0.002 0.000 0 0.020 3 1231 0.000 0.000 0.000 0.000 0 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 0.080 2 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 6329 1 0.080 HB3 TYR 46 6335 1 0.080 HB3 TYR 46 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2637 0.000 0.000 1.047 0.021 5 0.030 2 4973 0.000 0.000 0.080 0.003 13 0.020 3 4973 0.000 0.003 43.696 1.886 12 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 1.047 12 CE1 TYR 55 81.718 118.132 43.696 11 CE1 TYR 94 118.056 118.112 13.658 27 =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4906 upper limits added, 99/240 at lower/upper bound, average 4.34 A. 1813 duplicate distance restraints deleted. 745 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2348 upper limits, 2872 assignments. Distance bounds: All : 2348 100.0% Intraresidue, |i-j|=0 : 508 21.6% Sequential, |i-j|=1 : 576 24.5% Short-range, |i-j|<=1 : 1084 46.2% Medium-range, 1<|i-j|<5: 397 16.9% Long-range, |i-j|>=5 : 867 36.9% Limit -2.99 A : 145 6.2% Limit 3.00-3.99 A : 705 30.0% Limit 4.00-4.99 A : 807 34.4% Limit 5.00-5.99 A : 504 21.5% Limit 6.00- A : 187 8.0% Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 47.3462. Structure annealed in 17 s, f = 12.4141. Structure annealed in 17 s, f = 29.9084. Structure annealed in 17 s, f = 30.5476. Structure annealed in 17 s, f = 15.9641. Structure annealed in 17 s, f = 14.3592. Structure annealed in 18 s, f = 7.82056. Structure annealed in 18 s, f = 33.6207. Structure annealed in 17 s, f = 6.20118. Structure annealed in 19 s, f = 719.831. Structure annealed in 20 s, f = 655.428. Structure annealed in 17 s, f = 20.1831. Structure annealed in 17 s, f = 24.9365. Structure annealed in 17 s, f = 21.2000. Structure annealed in 17 s, f = 30.6166. Structure annealed in 17 s, f = 20.4411. Structure annealed in 17 s, f = 60.5571. Structure annealed in 17 s, f = 15.1795. Structure annealed in 17 s, f = 22.5586. Structure annealed in 17 s, f = 19.9588. Structure annealed in 20 s, f = 704.762. Structure annealed in 17 s, f = 8.45745. Structure annealed in 17 s, f = 7.15399. Structure annealed in 17 s, f = 34.1433. Structure annealed in 17 s, f = 7.61021. Structure annealed in 17 s, f = 21.4191. Structure annealed in 17 s, f = 19.9189. Structure annealed in 17 s, f = 19.1583. Structure annealed in 17 s, f = 12.3540. Structure annealed in 17 s, f = 8.39280. Structure annealed in 17 s, f = 18.8542. Structure annealed in 17 s, f = 12.3432. Structure annealed in 17 s, f = 16.7216. Structure annealed in 17 s, f = 4.99508. Structure annealed in 17 s, f = 4.17524. Structure annealed in 17 s, f = 23.2635. Structure annealed in 17 s, f = 18.2535. Structure annealed in 17 s, f = 3.26037. Structure annealed in 17 s, f = 16.3030. Structure annealed in 17 s, f = 25.5572. Structure annealed in 17 s, f = 13.1257. Structure annealed in 17 s, f = 42.0413. Structure annealed in 17 s, f = 16.1395. Structure annealed in 17 s, f = 6.55793. Structure annealed in 17 s, f = 13.5821. Structure annealed in 17 s, f = 19.1752. Structure annealed in 17 s, f = 4.99440. Structure annealed in 17 s, f = 19.0235. Structure annealed in 17 s, f = 32.1627. Structure annealed in 17 s, f = 16.4197. Structure annealed in 17 s, f = 22.2966. Structure annealed in 17 s, f = 33.5868. Structure annealed in 17 s, f = 17.2091. Structure annealed in 17 s, f = 18.7630. Structure annealed in 19 s, f = 684.250. Structure annealed in 17 s, f = 18.1492. Structure annealed in 17 s, f = 14.3756. Structure annealed in 17 s, f = 14.1652. Structure annealed in 17 s, f = 32.1141. Structure annealed in 17 s, f = 6.93694. Structure annealed in 17 s, f = 10.8997. Structure annealed in 17 s, f = 10.5901. Structure annealed in 17 s, f = 22.9155. Structure annealed in 17 s, f = 15.6284. Structure annealed in 17 s, f = 8.68465. Structure annealed in 17 s, f = 8.71372. Structure annealed in 17 s, f = 25.4281. Structure annealed in 17 s, f = 9.11605. Structure annealed in 17 s, f = 21.3787. Structure annealed in 17 s, f = 17.9855. Structure annealed in 17 s, f = 21.6769. Structure annealed in 17 s, f = 6.15361. Structure annealed in 17 s, f = 6.80247. Structure annealed in 17 s, f = 19.4783. Structure annealed in 17 s, f = 19.6518. Structure annealed in 17 s, f = 12.5408. Structure annealed in 17 s, f = 28.9295. Structure annealed in 17 s, f = 12.5632. Structure annealed in 17 s, f = 21.1155. Structure annealed in 17 s, f = 7.19768. Structure annealed in 17 s, f = 21.9347. Structure annealed in 17 s, f = 20.1910. Structure annealed in 17 s, f = 12.6725. Structure annealed in 19 s, f = 794.114. Structure annealed in 17 s, f = 14.8431. Structure annealed in 17 s, f = 22.2729. Structure annealed in 17 s, f = 10.5865. Structure annealed in 17 s, f = 14.1821. Structure annealed in 17 s, f = 21.4844. Structure annealed in 19 s, f = 674.946. Structure annealed in 17 s, f = 19.0778. Structure annealed in 17 s, f = 4.84549. Structure annealed in 17 s, f = 19.1771. Structure annealed in 17 s, f = 19.8531. Structure annealed in 17 s, f = 4.93381. Structure annealed in 17 s, f = 13.2041. Structure annealed in 17 s, f = 25.9402. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 3.26 49 0.0173 0.90 0 0.0000 0.00 3 6.6 0.27 0 0.5454 3.41 2 4.18 75 0.0198 0.90 0 0.0000 0.00 3 7.7 0.26 0 0.4373 3.75 3 4.85 52 0.0230 1.11 0 0.0000 0.00 2 6.3 0.27 1 1.0282 9.66 4 4.93 106 0.0210 0.91 0 0.0000 0.00 7 10.3 0.29 0 0.5330 3.13 5 4.99 92 0.0223 0.91 0 0.0000 0.00 5 9.6 0.25 0 0.6456 3.13 6 5.00 93 0.0224 0.72 0 0.0000 0.00 2 9.0 0.30 0 0.7296 3.66 7 6.15 98 0.0241 0.90 0 0.0000 0.00 6 10.7 0.29 0 0.6265 4.77 8 6.20 98 0.0267 0.97 0 0.0000 0.00 2 8.9 0.24 0 0.8021 4.12 9 6.56 103 0.0262 0.85 0 0.0000 0.00 5 9.7 0.30 0 0.9291 4.91 10 6.80 81 0.0259 0.91 0 0.0000 0.00 10 9.3 0.38 1 0.9447 7.34 11 6.94 102 0.0267 1.33 0 0.0000 0.00 6 9.5 0.37 2 1.1144 6.32 12 7.15 114 0.0275 0.91 0 0.0000 0.00 8 9.9 0.39 0 0.6459 4.29 13 7.20 110 0.0264 1.04 0 0.0000 0.00 6 13.2 0.24 0 0.8378 3.65 14 7.61 95 0.0284 0.90 0 0.0000 0.00 8 9.8 0.40 1 0.7812 6.72 15 7.82 106 0.0277 1.06 0 0.0000 0.00 9 11.0 0.37 0 1.0040 4.23 16 8.39 114 0.0303 1.03 0 0.0019 0.00 6 10.2 0.30 1 1.1120 7.59 17 8.46 104 0.0307 1.16 0 0.0017 0.00 5 9.9 0.31 1 1.2379 11.56 18 8.68 96 0.0308 0.89 0 0.0000 0.00 9 10.4 0.40 0 0.7717 4.36 19 8.71 94 0.0308 1.23 0 0.0000 0.00 10 11.0 0.27 0 0.6377 3.54 20 9.12 102 0.0310 1.48 0 0.0000 0.00 7 12.4 0.36 0 0.9206 4.85 Ave 6.65 94 0.0260 1.01 0 0.0002 0.00 6 9.8 0.31 0 0.8142 5.25 +/- 1.64 17 0.0039 0.18 0 0.0005 0.00 3 1.6 0.05 1 0.2132 2.23 Min 3.26 49 0.0173 0.72 0 0.0000 0.00 2 6.3 0.24 0 0.4373 3.13 Max 9.12 114 0.0310 1.48 0 0.0019 0.00 10 13.2 0.40 2 1.2379 11.56 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 55 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2348 upper limits, 2872 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1425 of 7861 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1293 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6436 of 7861 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5838 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4889 upper limits added, 97/240 at lower/upper bound, average 4.35 A. 1792 duplicate distance restraints deleted. 664 ambiguous distance restraints replaced by 1092 unambiguous ones. 1150 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2375 upper limits, 2375 assignments. Distance bounds: All : 2375 100.0% Intraresidue, |i-j|=0 : 496 20.9% Sequential, |i-j|=1 : 576 24.3% Short-range, |i-j|<=1 : 1072 45.1% Medium-range, 1<|i-j|<5: 417 17.6% Long-range, |i-j|>=5 : 886 37.3% Limit -2.99 A : 131 5.5% Limit 3.00-3.99 A : 655 27.6% Limit 4.00-4.99 A : 747 31.5% Limit 5.00-5.99 A : 570 24.0% Limit 6.00- A : 271 11.4% Angle restraint file "cycle.aco" read, 1932 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 13.1300. Structure annealed in 16 s, f = 12.0219. Structure annealed in 16 s, f = 2.29494. Structure annealed in 16 s, f = 10.6844. Structure annealed in 16 s, f = 7.32411. Structure annealed in 19 s, f = 702.479. Structure annealed in 16 s, f = 8.32269. Structure annealed in 16 s, f = 7.94138. Structure annealed in 16 s, f = 9.52434. Structure annealed in 16 s, f = 20.1387. Structure annealed in 16 s, f = 19.9962. Structure annealed in 16 s, f = 19.9179. Structure annealed in 16 s, f = 7.60062. Structure annealed in 16 s, f = 6.64807. Structure annealed in 16 s, f = 12.8779. Structure annealed in 16 s, f = 11.3510. Structure annealed in 16 s, f = 3.88462. Structure annealed in 16 s, f = 17.1073. Structure annealed in 16 s, f = 5.88895. Structure annealed in 16 s, f = 25.3921. Structure annealed in 16 s, f = 25.8865. Structure annealed in 16 s, f = 6.02482. Structure annealed in 16 s, f = 10.7501. Structure annealed in 16 s, f = 6.18851. Structure annealed in 16 s, f = 8.03960. Structure annealed in 16 s, f = 16.3187. Structure annealed in 16 s, f = 4.62498. Structure annealed in 16 s, f = 12.5974. Structure annealed in 16 s, f = 14.6287. Structure annealed in 16 s, f = 6.55435. Structure annealed in 16 s, f = 7.87874. Structure annealed in 16 s, f = 8.88369. Structure annealed in 16 s, f = 10.9214. Structure annealed in 16 s, f = 13.7157. Structure annealed in 16 s, f = 2.36759. Structure annealed in 19 s, f = 744.342. Structure annealed in 16 s, f = 7.01441. Structure annealed in 16 s, f = 11.6954. Structure annealed in 16 s, f = 16.5985. Structure annealed in 16 s, f = 6.63959. Structure annealed in 19 s, f = 893.552. Structure annealed in 16 s, f = 28.2200. Structure annealed in 16 s, f = 8.95582. Structure annealed in 16 s, f = 5.55030. Structure annealed in 16 s, f = 4.24639. Structure annealed in 16 s, f = 17.4192. Structure annealed in 16 s, f = 5.06688. Structure annealed in 17 s, f = 8.76848. Structure annealed in 16 s, f = 16.9376. Structure annealed in 16 s, f = 2.97702. Structure annealed in 16 s, f = 10.9755. Structure annealed in 16 s, f = 11.6618. Structure annealed in 16 s, f = 2.70205. Structure annealed in 16 s, f = 5.78451. Structure annealed in 16 s, f = 42.0226. Structure annealed in 16 s, f = 6.13586. Structure annealed in 16 s, f = 27.3702. Structure annealed in 16 s, f = 7.46867. Structure annealed in 16 s, f = 13.0770. Structure annealed in 16 s, f = 2.09650. Structure annealed in 16 s, f = 12.8507. Structure annealed in 16 s, f = 5.80525. Structure annealed in 16 s, f = 30.8804. Structure annealed in 16 s, f = 18.0541. Structure annealed in 16 s, f = 10.0574. Structure annealed in 16 s, f = 10.2807. Structure annealed in 16 s, f = 21.6854. Structure annealed in 16 s, f = 2.08425. Structure annealed in 16 s, f = 6.27671. Structure annealed in 16 s, f = 4.81178. Structure annealed in 16 s, f = 12.4253. Structure annealed in 16 s, f = 11.3943. Structure annealed in 16 s, f = 4.56403. Structure annealed in 16 s, f = 28.7110. Structure annealed in 16 s, f = 11.6397. Structure annealed in 16 s, f = 2.38382. Structure annealed in 16 s, f = 7.46759. Structure annealed in 16 s, f = 2.53824. Structure annealed in 16 s, f = 5.77462. Structure annealed in 16 s, f = 16.0151. Structure annealed in 16 s, f = 24.3847. Structure annealed in 16 s, f = 4.22825. Structure annealed in 16 s, f = 2.97527. Structure annealed in 16 s, f = 7.91791. Structure annealed in 16 s, f = 16.3660. Structure annealed in 16 s, f = 9.56104. Structure annealed in 16 s, f = 10.5275. Structure annealed in 16 s, f = 4.43980. Structure annealed in 16 s, f = 10.3505. Structure annealed in 16 s, f = 10.8913. Structure annealed in 16 s, f = 32.0646. Structure annealed in 16 s, f = 9.95490. Structure annealed in 16 s, f = 7.12504. Structure annealed in 16 s, f = 24.6883. Structure annealed in 19 s, f = 840.567. Structure annealed in 16 s, f = 3.76123. Structure annealed in 16 s, f = 6.87834. Structure annealed in 16 s, f = 8.70645. Structure annealed in 16 s, f = 6.27330. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 2.08 48 0.0148 0.62 0 0.0000 0.00 1 5.4 0.22 0 0.5547 4.82 2 2.10 66 0.0124 0.44 0 0.0000 0.00 1 6.5 0.22 0 0.8744 4.96 3 2.29 43 0.0157 0.90 0 0.0000 0.00 2 5.1 0.23 0 0.5116 4.48 4 2.37 88 0.0124 0.40 0 0.0000 0.00 2 8.4 0.23 0 0.6195 2.99 5 2.38 43 0.0165 0.86 0 0.0000 0.00 1 5.2 0.22 0 0.4853 4.50 6 2.54 90 0.0118 0.33 0 0.0074 0.01 2 8.4 0.47 0 0.6687 3.68 7 2.70 90 0.0156 0.63 0 0.0000 0.00 1 8.2 0.24 0 0.6557 4.56 8 2.98 68 0.0137 0.47 0 0.0000 0.00 4 8.6 0.40 0 0.7718 4.96 9 2.98 94 0.0174 0.89 0 0.0000 0.00 2 7.9 0.23 0 0.4108 2.43 10 3.76 77 0.0210 1.01 0 0.0000 0.00 2 7.9 0.26 0 0.5568 3.94 11 3.88 65 0.0204 0.87 0 0.0016 0.00 5 7.9 0.28 0 0.4840 3.59 12 4.23 76 0.0229 1.02 0 0.0000 0.00 2 8.0 0.26 0 0.5666 3.94 13 4.25 75 0.0223 0.98 0 0.0000 0.00 2 8.7 0.24 0 0.4870 3.31 14 4.44 67 0.0220 1.04 0 0.0046 0.01 4 8.9 0.37 0 0.7004 4.34 15 4.56 95 0.0231 1.02 0 0.0000 0.00 4 8.9 0.29 0 0.7313 3.51 16 4.63 79 0.0226 0.93 0 0.0000 0.00 3 9.4 0.24 1 0.7900 5.15 17 4.81 90 0.0217 0.92 0 0.0000 0.00 6 9.5 0.38 1 0.8654 5.57 18 5.07 83 0.0242 1.09 0 0.0000 0.00 3 8.6 0.36 1 0.7796 5.68 19 5.55 99 0.0254 0.91 0 0.0000 0.00 5 9.3 0.36 1 0.7426 6.82 20 5.77 92 0.0271 0.91 0 0.0000 0.00 4 8.3 0.28 1 0.7258 5.20 Ave 3.67 76 0.0192 0.81 0 0.0007 0.00 3 8.0 0.29 0 0.6491 4.42 +/- 1.18 17 0.0046 0.23 0 0.0019 0.00 1 1.3 0.07 0 0.1332 1.01 Min 2.08 43 0.0118 0.33 0 0.0000 0.00 1 5.1 0.22 0 0.4108 2.43 Max 5.77 99 0.0271 1.09 0 0.0074 0.01 6 9.5 0.47 1 0.8744 6.82 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 54 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2375 upper limits, 2375 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 1.6105 20 ******************** swapped 12 MET HB2 HB3 3.0741 20 -------------------- as input 12 MET HG2 HG3 3.0905 20 ******************** swapped 13 ILE HG12 HG13 2.6379 20 -------------------- as input 14 LEU HB2 HB3 1.3183 20 -------------------- as input 15 ILE HG12 HG13 0.7463 20 ******************** swapped 19 GLU HB2 HB3 0.9980 20 -------------------- as input 20 PHE HB2 HB3 0.2233 20 -------------------- as input 21 GLU HB2 HB3 3.2843 20 -------------------- as input 21 GLU HG2 HG3 2.7227 20 ******************** swapped 22 LEU HB2 HB3 0.5253 20 ******************** swapped 23 VAL QG1 QG2 29.9352 20 ******************** swapped 25 ASN HD21 HD22 1.5593 20 -------------------- as input 30 PHE HB2 HB3 0.5896 20 -------------------- as input 32 GLU HB2 HB3 1.4559 20 -------------------- as input 33 GLU HB2 HB3 4.2679 20 -------------------- as input 33 GLU HG2 HG3 1.3863 20 -------------------- as input 36 LYS HB2 HB3 1.8145 20 -------------------- as input 36 LYS HG2 HG3 4.9066 20 -------------------- as input 36 LYS HD2 HD3 1.6200 20 ******************** swapped 38 ARG HB2 HB3 1.6295 20 -------------------- as input 38 ARG HG2 HG3 0.4827 20 -------------------- as input 39 TYR HB2 HB3 2.2114 20 -------------------- as input 42 ILE HG12 HG13 1.5862 20 -------------------- as input 48 TYR HB2 HB3 1.8276 20 -------------------- as input 51 GLY HA2 HA3 0.5172 20 -------------------- as input 60 LEU HB2 HB3 0.3341 20 ******************** swapped 61 LYS HB2 HB3 0.8722 20 ******************** swapped 61 LYS HD2 HD3 0.2049 20 -------------------- as input 61 LYS HE2 HE3 0.5982 20 ******************** swapped 62 GLY HA2 HA3 1.6920 20 -------------------- as input 82 GLU HB2 HB3 1.4421 20 -------------------- as input 82 GLU HG2 HG3 2.2300 20 -------------------- as input 84 ILE HG12 HG13 2.6217 20 ******************** swapped 85 TYR HB2 HB3 1.5228 20 ******************** swapped 86 GLU HG2 HG3 0.6351 20 ******************** swapped 94 TYR HB2 HB3 0.9885 20 ******************** swapped 95 PHE HB2 HB3 0.8339 20 -------------------- as input 98 LYS HB2 HB3 1.2394 20 -------------------- as input 98 LYS HD2 HD3 0.7200 20 ******************** swapped 100 ILE HG12 HG13 0.2152 20 -------------------- as input 103 LEU HB2 HB3 0.2946 20 -------------------- as input 42 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 42 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2432 Distance restraint file "final.upl" written, 2429 upper limits, 2429 assignments. Distance bounds: All : 2432 100.0% Intraresidue, |i-j|=0 : 527 21.7% Sequential, |i-j|=1 : 578 23.8% Short-range, |i-j|<=1 : 1105 45.4% Medium-range, 1<|i-j|<5: 418 17.2% Long-range, |i-j|>=5 : 909 37.4% Limit -2.99 A : 148 6.1% Limit 3.00-3.99 A : 700 28.8% Limit 4.00-4.99 A : 804 33.1% Limit 5.00-5.99 A : 544 22.4% Limit 6.00- A : 236 9.7% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Angle restraint file "talos3.aco" read, 98 restraints for 98 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 1.02263. Structure annealed in 17 s, f = 1.31845. Structure annealed in 16 s, f = 1.68646. Structure annealed in 19 s, f = 772.287. Structure annealed in 17 s, f = 9.13201. Structure annealed in 16 s, f = 1.37870. Structure annealed in 16 s, f = 1.24923. Structure annealed in 16 s, f = 9.80805. Structure annealed in 16 s, f = 0.789330. Structure annealed in 16 s, f = 1.60097. Structure annealed in 16 s, f = 1.18629. Structure annealed in 17 s, f = 1.48041. Structure annealed in 16 s, f = 1.27397. Structure annealed in 17 s, f = 1.16506. Structure annealed in 16 s, f = 0.745405. Structure annealed in 17 s, f = 1.21136. Structure annealed in 16 s, f = 0.681688. Structure annealed in 17 s, f = 0.983764. Structure annealed in 16 s, f = 0.927238. Structure annealed in 16 s, f = 0.876177. Structure annealed in 17 s, f = 15.5580. Structure annealed in 17 s, f = 1.17975. Structure annealed in 16 s, f = 2.03563. Structure annealed in 17 s, f = 1.23831. Structure annealed in 17 s, f = 8.47198. Structure annealed in 17 s, f = 1.37731. Structure annealed in 17 s, f = 1.40452. Structure annealed in 17 s, f = 9.66349. Structure annealed in 17 s, f = 2.35546. Structure annealed in 16 s, f = 1.88318. Structure annealed in 17 s, f = 10.2379. Structure annealed in 16 s, f = 1.40143. Structure annealed in 17 s, f = 8.14308. Structure annealed in 17 s, f = 15.5439. Structure annealed in 16 s, f = 1.14942. Structure annealed in 17 s, f = 10.2513. Structure annealed in 17 s, f = 1.07292. Structure annealed in 17 s, f = 1.24772. Structure annealed in 16 s, f = 1.61522. Structure annealed in 17 s, f = 10.5024. Structure annealed in 17 s, f = 1.44557. Structure annealed in 17 s, f = 0.972533. Structure annealed in 17 s, f = 1.99338. Structure annealed in 16 s, f = 0.932321. Structure annealed in 16 s, f = 0.881034. Structure annealed in 16 s, f = 2.34736. Structure annealed in 17 s, f = 0.837760. Structure annealed in 17 s, f = 1.72725. Structure annealed in 17 s, f = 2.54920. Structure annealed in 16 s, f = 0.914845. Structure annealed in 17 s, f = 2.87116. Structure annealed in 16 s, f = 0.920940. Structure annealed in 16 s, f = 1.94429. Structure annealed in 16 s, f = 0.745743. Structure annealed in 16 s, f = 1.53629. Structure annealed in 17 s, f = 29.3207. Structure annealed in 16 s, f = 1.19646. Structure annealed in 17 s, f = 16.7514. Structure annealed in 17 s, f = 1.06275. Structure annealed in 17 s, f = 1.62669. Structure annealed in 17 s, f = 26.8640. Structure annealed in 16 s, f = 1.26247. Structure annealed in 17 s, f = 1.05206. Structure annealed in 20 s, f = 1021.10. Structure annealed in 16 s, f = 1.10401. Structure annealed in 17 s, f = 9.43334. Structure annealed in 17 s, f = 15.9724. Structure annealed in 17 s, f = 9.61400. Structure annealed in 17 s, f = 1.38842. Structure annealed in 16 s, f = 0.694603. Structure annealed in 16 s, f = 0.810794. Structure annealed in 16 s, f = 1.61427. Structure annealed in 17 s, f = 10.4158. Structure annealed in 17 s, f = 1.18166. Structure annealed in 16 s, f = 0.684197. Structure annealed in 16 s, f = 1.13282. Structure annealed in 16 s, f = 0.829532. Structure annealed in 17 s, f = 1.55875. Structure annealed in 16 s, f = 0.984637. Structure annealed in 17 s, f = 1.05720. Structure annealed in 17 s, f = 55.6841. Structure annealed in 16 s, f = 1.47341. Structure annealed in 17 s, f = 1.83077. Structure annealed in 16 s, f = 1.98018. Structure annealed in 17 s, f = 1.21290. Structure annealed in 17 s, f = 18.2523. Structure annealed in 16 s, f = 1.72581. Structure annealed in 16 s, f = 0.810417. Structure annealed in 17 s, f = 9.32747. Structure annealed in 16 s, f = 1.54181. Structure annealed in 16 s, f = 1.32422. Structure annealed in 16 s, f = 9.73335. Structure annealed in 17 s, f = 9.68464. Structure annealed in 19 s, f = 743.568. Structure annealed in 17 s, f = 1.66271. Structure annealed in 16 s, f = 1.75614. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.68 18 0.0055 0.20 0 0.0007 0.00 1 2.6 0.21 0 0.4895 4.57 2 0.68 18 0.0057 0.19 0 0.0000 0.00 1 2.4 0.21 0 0.4937 4.67 3 0.69 18 0.0057 0.20 0 0.0015 0.00 1 2.8 0.21 0 0.4955 4.63 4 0.75 18 0.0055 0.20 0 0.0000 0.00 1 3.1 0.21 0 0.4947 4.52 5 0.75 14 0.0057 0.23 0 0.0000 0.00 1 2.8 0.22 0 0.5083 4.45 6 0.79 24 0.0060 0.20 0 0.0000 0.00 1 3.1 0.21 0 0.4925 4.52 7 0.81 26 0.0060 0.21 0 0.0000 0.00 1 3.4 0.20 0 0.4991 4.68 8 0.81 24 0.0058 0.20 0 0.0139 0.02 1 3.4 0.21 0 0.4935 4.67 9 0.83 18 0.0068 0.36 0 0.0054 0.01 1 3.0 0.21 0 0.4851 4.43 10 0.84 31 0.0062 0.21 0 0.0135 0.02 1 3.6 0.24 0 0.3704 2.68 11 0.88 19 0.0070 0.36 0 0.0069 0.01 1 2.9 0.21 0 0.4878 4.55 12 0.88 31 0.0066 0.20 0 0.0000 0.00 1 3.4 0.24 0 0.3606 2.72 13 0.91 18 0.0072 0.41 0 0.0149 0.03 2 2.6 0.21 0 0.4801 4.54 14 0.92 32 0.0059 0.21 0 0.0311 0.05 1 4.1 0.22 0 0.5494 4.84 15 0.93 23 0.0057 0.20 0 0.0000 0.00 1 4.4 0.21 0 0.5276 4.64 16 0.93 20 0.0068 0.37 0 0.0014 0.00 1 3.3 0.24 0 0.3519 3.00 17 0.97 38 0.0062 0.19 0 0.0181 0.03 1 4.6 0.24 0 0.4266 2.90 18 0.98 30 0.0069 0.21 0 0.0254 0.04 1 3.8 0.21 0 0.4937 4.66 19 0.98 22 0.0056 0.20 0 0.0023 0.00 1 3.9 0.23 0 0.4626 4.19 20 1.02 36 0.0061 0.19 0 0.0231 0.03 1 4.8 0.24 0 0.4651 2.95 Ave 0.85 24 0.0061 0.24 0 0.0079 0.01 1 3.4 0.22 0 0.4714 4.14 +/- 0.10 7 0.0005 0.07 0 0.0098 0.02 0 0.7 0.01 0 0.0520 0.76 Min 0.68 14 0.0055 0.19 0 0.0000 0.00 1 2.4 0.20 0 0.3519 2.68 Max 1.02 38 0.0072 0.41 0 0.0311 0.05 2 4.8 0.24 0 0.5494 4.84 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 76 24 0 0 2 75 24 1 0 3 73 26 1 0 4 70 30 0 0 5 70 28 1 1 (LYS 102) 6 72 28 0 0 7 75 25 0 0 8 74 26 0 0 9 73 27 0 0 10 69 30 1 0 11 73 27 0 0 12 70 30 0 0 13 69 31 0 0 14 70 30 0 0 15 74 25 1 0 16 65 34 0 1 (GLU 10) 17 70 30 0 0 18 70 30 0 0 19 71 29 0 0 20 65 34 1 0 all 71.2% 28.4% 0.3% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 50 s Total computation time: 159 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ILE 2 H HA HB QG2 QG1 QD1 GLY 3 H QA MET 4 H HA QB QG QE SER 5 H HA QB GLU 6 H HA QB QG LYS 7 H HA QB QG QD QE ARG 8 H HA QB QG QD GLY 9 H QA GLU 10 H GLN 16 H HG3 ASN 17 H HIS 24 HE1 ASN 25 H GLU 32 H ASP 41 H ILE 42 H LYS 45 H TYR 55 H GLY 56 H PHE 64 HZ ASN 68 HB2 GLN 69 H HA QB QG LYS 70 H HA QB QG QD QE ALA 71 H HA QB THR 72 H HA PHE 73 H GLU 74 H HB3 HG2 THR 75 H LYS 76 H ASN 89 H HA QB PHE 90 H GLY 91 H QA CYSS 92 H PHE 95 HZ ARG 101 H HA QB QG QD LYS 102 H HA QB QG QD QE LEU 103 H GLU 104 H HG3 HIS 105 H HA QB HD2 HE1 HIS 106 H HA QB HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 125 missing chemical shifts, completeness 79.7%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB GLN 16 66.460 17.28 29.31 2.15 24.62 35.80 CG GLN 16 73.960 36.49 33.46 1.11 30.10 36.60 H SER 40 5.732 4.11 8.36 0.64 6.37 10.52 HG2 LYS 45 0.116 4.22 1.34 0.29 0.14 3.02 CE1 TYR 55 81.718 32.08 117.33 1.11 114.30 119.80 HE2 LYS 61 1.836 4.88 2.91 0.22 1.31 3.23 H ASP 65 10.950 4.06 8.39 0.63 6.39 10.04 CG2 THR 72 61.460 27.53 21.27 1.46 17.50 25.70 HB3 LYS 76 0.456 5.43 1.76 0.24 0.78 2.30 CG GLU 104 73.960 25.09 35.57 1.53 29.80 39.20 10 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 723 0.000 0.000 0.080 0.004 2 0.030 2 1231 0.000 0.000 0.002 0.000 0 0.020 3 1231 0.000 0.000 0.000 0.000 0 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 0.080 2 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 6329 1 0.080 HB3 TYR 46 6335 1 0.080 HB3 TYR 46 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2637 0.000 0.000 1.047 0.021 5 0.030 2 4973 0.000 0.000 0.080 0.003 13 0.020 3 4973 0.000 0.003 43.696 1.886 12 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 1.047 12 Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4906 upper limits added, 99/240 at lower/upper bound, average 4.34 A. 1813 duplicate distance restraints deleted. 745 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2348 upper limits, 2872 assignments. Distance bounds: All : 2348 100.0% Intraresidue, |i-j|=0 : 508 21.6% Sequential, |i-j|=1 : 576 24.5% Short-range, |i-j|<=1 : 1084 46.2% Medium-range, 1<|i-j|<5: 397 16.9% Long-range, |i-j|>=5 : 867 36.9% Limit -2.99 A : 145 6.2% Limit 3.00-3.99 A : 705 30.0% Limit 4.00-4.99 A : 807 34.4% Limit 5.00-5.99 A : 504 21.5% Limit 6.00- A : 187 8.0% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H GLY 29 - O PHE 26 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 8.24695. Structure annealed in 17 s, f = 9.17488. Structure annealed in 17 s, f = 23.1677. Structure annealed in 17 s, f = 25.0603. Structure annealed in 17 s, f = 12.9934. Structure annealed in 17 s, f = 19.9851. Structure annealed in 17 s, f = 6.10662. Structure annealed in 17 s, f = 15.9196. Structure annealed in 17 s, f = 10.5828. Structure annealed in 17 s, f = 20.7501. Structure annealed in 17 s, f = 5.31138. Structure annealed in 17 s, f = 16.1220. Structure annealed in 18 s, f = 11.5772. Structure annealed in 17 s, f = 26.5561. Structure annealed in 17 s, f = 11.3584. Structure annealed in 17 s, f = 11.8277. Structure annealed in 17 s, f = 17.3604. Structure annealed in 17 s, f = 6.78614. Structure annealed in 17 s, f = 32.3097. Structure annealed in 17 s, f = 18.0229. Structure annealed in 17 s, f = 24.5974. Structure annealed in 17 s, f = 10.5984. Structure annealed in 17 s, f = 8.61414. Structure annealed in 17 s, f = 24.3152. Structure annealed in 17 s, f = 16.6030. Structure annealed in 17 s, f = 6.86438. Structure annealed in 17 s, f = 25.4311. Structure annealed in 17 s, f = 13.1775. Structure annealed in 17 s, f = 4.59684. Structure annealed in 17 s, f = 40.7430. Structure annealed in 17 s, f = 25.2841. Structure annealed in 17 s, f = 13.4503. Structure annealed in 20 s, f = 1016.38. Structure annealed in 17 s, f = 5.62868. Structure annealed in 17 s, f = 6.66417. Structure annealed in 17 s, f = 10.8016. Structure annealed in 17 s, f = 9.70702. Structure annealed in 17 s, f = 7.09193. Structure annealed in 17 s, f = 13.0122. Structure annealed in 17 s, f = 23.8875. Structure annealed in 17 s, f = 19.9543. Structure annealed in 17 s, f = 10.5839. Structure annealed in 17 s, f = 34.2968. Structure annealed in 17 s, f = 15.2570. Structure annealed in 17 s, f = 26.4816. Structure annealed in 17 s, f = 15.9728. Structure annealed in 17 s, f = 4.27569. Structure annealed in 17 s, f = 34.5593. Structure annealed in 17 s, f = 21.8248. Structure annealed in 17 s, f = 10.3254. Structure annealed in 17 s, f = 26.5624. Structure annealed in 17 s, f = 25.4762. Structure annealed in 17 s, f = 8.73734. Structure annealed in 17 s, f = 11.7993. Structure annealed in 17 s, f = 14.8015. Structure annealed in 17 s, f = 7.49391. Structure annealed in 17 s, f = 59.9735. Structure annealed in 17 s, f = 16.3554. Structure annealed in 17 s, f = 26.8442. Structure annealed in 17 s, f = 29.9143. Structure annealed in 17 s, f = 28.4731. Structure annealed in 17 s, f = 54.0958. Structure annealed in 17 s, f = 30.7352. Structure annealed in 17 s, f = 27.4497. Structure annealed in 17 s, f = 20.2525. Structure annealed in 17 s, f = 10.3946. Structure annealed in 17 s, f = 7.96967. Structure annealed in 17 s, f = 34.3270. Structure annealed in 17 s, f = 25.9004. Structure annealed in 17 s, f = 18.8677. Structure annealed in 17 s, f = 21.9723. Structure annealed in 17 s, f = 18.3667. Structure annealed in 17 s, f = 12.3411. Structure annealed in 17 s, f = 7.91940. Structure annealed in 17 s, f = 16.3155. Structure annealed in 17 s, f = 31.3223. Structure annealed in 17 s, f = 15.0170. Structure annealed in 17 s, f = 7.04775. Structure annealed in 17 s, f = 30.0003. Structure annealed in 17 s, f = 13.9156. Structure annealed in 17 s, f = 16.0046. Structure annealed in 17 s, f = 16.6577. Structure annealed in 17 s, f = 28.4031. Structure annealed in 17 s, f = 14.0077. Structure annealed in 17 s, f = 39.7055. Structure annealed in 17 s, f = 6.07465. Structure annealed in 17 s, f = 5.94895. Structure annealed in 17 s, f = 15.5701. Structure annealed in 17 s, f = 16.4854. Structure annealed in 17 s, f = 15.1157. Structure annealed in 17 s, f = 32.2738. Structure annealed in 17 s, f = 16.2631. Structure annealed in 17 s, f = 13.3597. Structure annealed in 17 s, f = 14.1466. Structure annealed in 17 s, f = 8.53064. Structure annealed in 17 s, f = 12.4878. Structure annealed in 17 s, f = 11.8440. 100 structures finished in 39 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 4.28 75 0.0202 0.92 0 0.0102 0.06 2 8.5 0.23 0 0.4699 3.68 2 4.60 88 0.0207 0.91 0 0.0013 0.01 4 9.5 0.29 0 0.7844 4.56 3 5.31 99 0.0228 0.91 0 0.0149 0.08 5 9.6 0.24 0 0.7425 4.60 4 5.63 100 0.0229 0.76 0 0.0032 0.02 7 9.5 0.31 2 0.9885 6.69 5 5.95 95 0.0227 0.88 0 0.0045 0.03 7 11.0 0.26 1 1.1178 8.33 6 6.07 84 0.0236 0.81 0 0.0026 0.01 9 9.2 0.30 1 0.8540 6.39 7 6.11 69 0.0273 1.06 0 0.0038 0.02 2 6.1 0.28 0 0.8734 4.73 8 6.66 84 0.0253 0.98 0 0.0007 0.00 10 9.7 0.31 1 0.8496 5.08 9 6.79 72 0.0256 0.91 0 0.0038 0.02 9 9.5 0.31 1 0.7609 5.12 10 6.86 116 0.0264 0.93 0 0.0202 0.11 4 12.0 0.31 0 0.8108 4.35 11 7.05 93 0.0256 0.93 0 0.0070 0.04 9 10.9 0.32 1 1.0491 6.62 12 7.09 109 0.0273 0.77 0 0.0030 0.02 7 9.3 0.31 2 1.0308 7.22 13 7.49 91 0.0275 0.90 0 0.0129 0.07 7 10.2 0.30 1 0.9135 6.77 14 7.92 92 0.0287 0.99 0 0.0000 0.00 10 10.0 0.31 0 0.7649 4.31 15 7.97 135 0.0277 0.78 0 0.0166 0.09 9 11.9 0.33 1 0.8868 5.09 16 8.25 119 0.0315 1.13 0 0.0046 0.02 3 8.7 0.26 0 0.8240 4.96 17 8.53 97 0.0286 0.92 0 0.0122 0.07 14 11.6 0.31 1 0.8635 6.33 18 8.61 116 0.0300 1.06 0 0.0007 0.00 7 12.1 0.31 0 0.7797 4.10 19 8.74 120 0.0305 1.14 0 0.0000 0.00 7 11.9 0.29 1 1.3274 11.47 20 9.17 118 0.0302 1.42 0 0.0114 0.05 10 12.3 0.39 1 1.0241 7.18 Ave 6.95 99 0.0262 0.96 0 0.0067 0.04 7 10.2 0.30 1 0.8858 5.88 +/- 1.36 17 0.0032 0.15 0 0.0060 0.03 3 1.5 0.03 1 0.1710 1.78 Min 4.28 69 0.0202 0.76 0 0.0000 0.00 2 6.1 0.23 0 0.4699 3.68 Max 9.17 135 0.0315 1.42 0 0.0202 0.11 14 12.3 0.39 2 1.3274 11.47 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 54 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2348 upper limits, 2872 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1417 of 7871 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1290 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6454 of 7871 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5863 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4901 upper limits added, 98/239 at lower/upper bound, average 4.34 A. 1795 duplicate distance restraints deleted. 658 ambiguous distance restraints replaced by 1079 unambiguous ones. 1142 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2385 upper limits, 2385 assignments. Distance bounds: All : 2385 100.0% Intraresidue, |i-j|=0 : 502 21.0% Sequential, |i-j|=1 : 571 23.9% Short-range, |i-j|<=1 : 1073 45.0% Medium-range, 1<|i-j|<5: 415 17.4% Long-range, |i-j|>=5 : 897 37.6% Limit -2.99 A : 130 5.5% Limit 3.00-3.99 A : 656 27.5% Limit 4.00-4.99 A : 745 31.2% Limit 5.00-5.99 A : 593 24.9% Limit 6.00- A : 261 10.9% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H LYS 36 - O GLU 32 added. Structure annealed in 16 s, f = 11.9474. Structure annealed in 16 s, f = 11.1652. Structure annealed in 16 s, f = 4.34278. Structure annealed in 16 s, f = 8.24579. Structure annealed in 16 s, f = 11.1269. Structure annealed in 16 s, f = 5.33497. Structure annealed in 16 s, f = 9.03284. Structure annealed in 16 s, f = 13.2366. Structure annealed in 16 s, f = 4.97572. Structure annealed in 16 s, f = 9.06761. Structure annealed in 16 s, f = 17.2490. Structure annealed in 16 s, f = 6.32152. Structure annealed in 16 s, f = 8.91493. Structure annealed in 16 s, f = 12.2915. Structure annealed in 16 s, f = 11.3330. Structure annealed in 16 s, f = 1.77803. Structure annealed in 16 s, f = 12.6381. Structure annealed in 16 s, f = 9.11567. Structure annealed in 16 s, f = 27.9677. Structure annealed in 16 s, f = 11.3148. Structure annealed in 16 s, f = 8.69091. Structure annealed in 16 s, f = 6.55812. Structure annealed in 16 s, f = 1.99211. Structure annealed in 16 s, f = 13.8811. Structure annealed in 16 s, f = 18.7234. Structure annealed in 16 s, f = 8.03188. Structure annealed in 16 s, f = 2.15667. Structure annealed in 16 s, f = 1.66654. Structure annealed in 16 s, f = 11.8976. Structure annealed in 16 s, f = 11.0548. Structure annealed in 16 s, f = 13.4909. Structure annealed in 16 s, f = 18.1684. Structure annealed in 16 s, f = 10.5616. Structure annealed in 16 s, f = 9.66011. Structure annealed in 16 s, f = 4.89511. Structure annealed in 16 s, f = 7.63725. Structure annealed in 16 s, f = 3.83267. Structure annealed in 16 s, f = 12.8968. Structure annealed in 16 s, f = 2.62851. Structure annealed in 16 s, f = 4.78913. Structure annealed in 16 s, f = 9.11600. Structure annealed in 16 s, f = 12.5237. Structure annealed in 17 s, f = 39.0774. Structure annealed in 19 s, f = 1055.99. Structure annealed in 16 s, f = 13.3452. Structure annealed in 16 s, f = 34.6743. Structure annealed in 16 s, f = 5.00028. Structure annealed in 16 s, f = 4.82675. Structure annealed in 16 s, f = 18.7368. Structure annealed in 16 s, f = 6.33626. Structure annealed in 16 s, f = 8.68533. Structure annealed in 16 s, f = 5.47693. Structure annealed in 16 s, f = 8.05894. Structure annealed in 16 s, f = 3.17039. Structure annealed in 16 s, f = 12.5386. Structure annealed in 16 s, f = 5.76736. Structure annealed in 16 s, f = 5.71615. Structure annealed in 16 s, f = 17.1209. Structure annealed in 16 s, f = 10.2343. Structure annealed in 17 s, f = 40.6025. Structure annealed in 16 s, f = 11.5487. Structure annealed in 16 s, f = 10.4900. Structure annealed in 16 s, f = 8.98511. Structure annealed in 16 s, f = 12.1151. Structure annealed in 16 s, f = 1.85270. Structure annealed in 16 s, f = 5.42852. Structure annealed in 16 s, f = 9.92312. Structure annealed in 16 s, f = 7.06442. Structure annealed in 16 s, f = 7.80801. Structure annealed in 16 s, f = 12.5650. Structure annealed in 17 s, f = 215.436. Structure annealed in 16 s, f = 16.7179. Structure annealed in 16 s, f = 4.34594. Structure annealed in 16 s, f = 10.6855. Structure annealed in 16 s, f = 16.3075. Structure annealed in 16 s, f = 21.8597. Structure annealed in 16 s, f = 5.19244. Structure annealed in 16 s, f = 3.18927. Structure annealed in 16 s, f = 7.79422. Structure annealed in 16 s, f = 12.2560. Structure annealed in 16 s, f = 5.14082. Structure annealed in 16 s, f = 5.31793. Structure annealed in 16 s, f = 4.00056. Structure annealed in 16 s, f = 4.78052. Structure annealed in 16 s, f = 9.84654. Structure annealed in 16 s, f = 46.2109. Structure annealed in 16 s, f = 5.83746. Structure annealed in 16 s, f = 5.63517. Structure annealed in 16 s, f = 45.5357. Structure annealed in 16 s, f = 7.35102. Structure annealed in 16 s, f = 13.3605. Structure annealed in 16 s, f = 10.2703. Structure annealed in 16 s, f = 4.00157. Structure annealed in 16 s, f = 9.74708. Structure annealed in 16 s, f = 5.31520. Structure annealed in 16 s, f = 12.2000. Structure annealed in 16 s, f = 9.32117. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.67 63 0.0113 0.36 0 0.0020 0.01 1 5.4 0.24 0 0.4446 3.23 2 1.78 74 0.0107 0.27 0 0.0078 0.04 1 6.4 0.24 0 0.5959 3.89 3 1.85 62 0.0125 0.50 0 0.0018 0.01 1 5.4 0.24 0 0.4359 3.32 4 1.99 74 0.0089 0.24 0 0.0091 0.05 3 8.1 0.24 0 0.7778 4.73 5 2.16 70 0.0111 0.34 0 0.0049 0.03 2 7.8 0.24 0 0.7575 4.65 6 2.34 99 0.0123 0.32 0 0.0028 0.02 3 8.3 0.25 0 0.4637 2.92 7 2.63 73 0.0159 0.58 0 0.0031 0.02 2 6.8 0.24 0 0.7150 3.78 8 3.17 92 0.0170 0.56 0 0.0047 0.02 3 8.7 0.24 0 0.5212 3.23 9 3.19 95 0.0149 0.58 0 0.0015 0.01 3 9.8 0.24 0 0.9106 4.36 10 3.83 107 0.0176 0.61 0 0.0040 0.02 2 10.7 0.26 1 0.9047 5.38 11 4.00 117 0.0195 0.88 0 0.0140 0.07 5 9.6 0.30 0 0.5436 3.06 12 4.00 101 0.0195 0.87 0 0.0161 0.08 6 9.3 0.29 0 0.6153 3.83 13 4.34 106 0.0201 0.85 0 0.0133 0.07 5 10.1 0.29 0 0.6573 3.95 14 4.35 105 0.0200 0.86 0 0.0140 0.07 5 10.8 0.25 0 0.5971 3.56 15 4.78 123 0.0216 0.85 0 0.0153 0.08 5 10.9 0.31 0 0.7332 3.93 16 4.79 96 0.0248 0.80 0 0.0052 0.03 5 7.8 0.24 0 0.6506 4.52 17 4.83 117 0.0214 0.89 0 0.0145 0.07 7 11.2 0.31 0 0.5928 4.17 18 4.90 99 0.0223 0.85 0 0.0125 0.05 7 10.2 0.31 0 0.4835 2.72 19 4.98 120 0.0230 0.83 0 0.0128 0.07 4 10.0 0.27 1 0.7253 5.30 20 5.00 97 0.0224 0.88 0 0.0120 0.07 5 10.6 0.26 0 0.6951 3.34 Ave 3.53 95 0.0173 0.65 0 0.0086 0.04 4 8.9 0.26 0 0.6410 3.89 +/- 1.20 19 0.0047 0.23 0 0.0051 0.03 2 1.8 0.03 0 0.1354 0.74 Min 1.67 62 0.0089 0.24 0 0.0015 0.01 1 5.4 0.24 0 0.4359 2.72 Max 5.00 123 0.0248 0.89 0 0.0161 0.08 7 11.2 0.31 1 0.9106 5.38 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 54 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2385 upper limits, 2385 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 1.9446 20 ******************** swapped 13 ILE HG12 HG13 2.4002 20 -------------------- as input 14 LEU HB2 HB3 1.4038 20 -------------------- as input 14 LEU QD1 QD2 25.9155 20 ******************** swapped 15 ILE HG12 HG13 0.7763 20 ******************** swapped 16 GLN HB2 HB3 0.3858 20 ******************** swapped 19 GLU HB2 HB3 1.3800 20 -------------------- as input 19 GLU HG2 HG3 2.9188 20 -------------------- as input 20 PHE HB2 HB3 0.4968 20 -------------------- as input 21 GLU HB2 HB3 3.1107 20 -------------------- as input 21 GLU HG2 HG3 2.7139 20 ******************** swapped 22 LEU HB2 HB3 0.5750 20 ******************** swapped 23 VAL QG1 QG2 27.8488 20 ******************** swapped 25 ASN HB2 HB3 0.2797 20 ******************** swapped 25 ASN HD21 HD22 2.4429 20 -------------------- as input 27 LYS HB2 HB3 0.2273 20 -------------------- as input 30 PHE HB2 HB3 0.4601 20 -------------------- as input 32 GLU HB2 HB3 2.0302 20 -------------------- as input 33 GLU HB2 HB3 3.6645 20 -------------------- as input 33 GLU HG2 HG3 1.0510 20 -------------------- as input 36 LYS HB2 HB3 2.1279 20 -------------------- as input 36 LYS HG2 HG3 5.1952 20 -------------------- as input 36 LYS HD2 HD3 1.9815 20 ******************** swapped 38 ARG HB2 HB3 1.8438 20 -------------------- as input 38 ARG HG2 HG3 0.8390 20 -------------------- as input 39 TYR HB2 HB3 2.2813 20 -------------------- as input 42 ILE HG12 HG13 2.0177 20 -------------------- as input 48 TYR HB2 HB3 1.4541 20 -------------------- as input 51 GLY HA2 HA3 0.4936 20 -------------------- as input 60 LEU HB2 HB3 0.4473 20 ******************** swapped 62 GLY HA2 HA3 0.7974 20 -------------------- as input 74 GLU HB2 HB3 0.9785 20 -------------------- as input 82 GLU HB2 HB3 1.5508 20 -------------------- as input 82 GLU HG2 HG3 1.5049 20 -------------------- as input 84 ILE HG12 HG13 1.6363 20 ******************** swapped 85 TYR HB2 HB3 0.4659 20 ******************** swapped 86 GLU HB2 HB3 1.0105 20 -------------------- as input 86 GLU HG2 HG3 2.4719 20 ******************** swapped 94 TYR HB2 HB3 1.2297 20 ******************** swapped 95 PHE HB2 HB3 1.2112 20 -------------------- as input 96 VAL QG1 QG2 33.6255 20 -------------------- as input 98 LYS HB2 HB3 1.5613 20 -------------------- as input 98 LYS HD2 HD3 0.3648 20 ******************** swapped 100 ILE HG12 HG13 0.2752 20 -------------------- as input 103 LEU HB2 HB3 1.2102 20 -------------------- as input 45 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 45 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2441 Distance restraint file "final.upl" written, 2438 upper limits, 2438 assignments. Distance bounds: All : 2441 100.0% Intraresidue, |i-j|=0 : 539 22.1% Sequential, |i-j|=1 : 573 23.5% Short-range, |i-j|<=1 : 1112 45.6% Medium-range, 1<|i-j|<5: 420 17.2% Long-range, |i-j|>=5 : 909 37.2% Limit -2.99 A : 146 6.0% Limit 3.00-3.99 A : 712 29.2% Limit 4.00-4.99 A : 791 32.4% Limit 5.00-5.99 A : 561 23.0% Limit 6.00- A : 231 9.5% Restraints for hydrogen bond H GLY 29 - O PHE 26 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 1.99452. Structure annealed in 17 s, f = 1.09037. Structure annealed in 17 s, f = 0.993022. Structure annealed in 17 s, f = 27.7541. Structure annealed in 17 s, f = 1.70877. Structure annealed in 17 s, f = 28.9255. Structure annealed in 17 s, f = 1.15520. Structure annealed in 17 s, f = 1.67851. Structure annealed in 17 s, f = 1.03002. Structure annealed in 17 s, f = 2.58281. Structure annealed in 16 s, f = 2.01244. Structure annealed in 16 s, f = 1.01224. Structure annealed in 16 s, f = 1.65378. Structure annealed in 16 s, f = 0.814963. Structure annealed in 17 s, f = 11.0787. Structure annealed in 16 s, f = 1.62460. Structure annealed in 17 s, f = 1.10928. Structure annealed in 17 s, f = 26.8723. Structure annealed in 17 s, f = 29.7048. Structure annealed in 16 s, f = 1.27809. Structure annealed in 17 s, f = 28.7492. Structure annealed in 17 s, f = 32.3188. Structure annealed in 17 s, f = 12.5110. Structure annealed in 16 s, f = 1.32384. Structure annealed in 16 s, f = 3.78742. Structure annealed in 18 s, f = 1.67857. Structure annealed in 17 s, f = 3.53748. Structure annealed in 16 s, f = 2.69169. Structure annealed in 16 s, f = 0.976977. Structure annealed in 17 s, f = 1.25874. Structure annealed in 17 s, f = 1.21061. Structure annealed in 17 s, f = 10.7357. Structure annealed in 16 s, f = 0.970746. Structure annealed in 16 s, f = 11.6697. Structure annealed in 17 s, f = 28.1299. Structure annealed in 16 s, f = 2.72174. Structure annealed in 16 s, f = 2.26111. Structure annealed in 16 s, f = 1.79291. Structure annealed in 16 s, f = 1.64413. Structure annealed in 16 s, f = 1.28084. Structure annealed in 17 s, f = 21.1833. Structure annealed in 17 s, f = 1.25751. Structure annealed in 17 s, f = 27.7814. Structure annealed in 16 s, f = 1.43599. Structure annealed in 17 s, f = 1.17076. Structure annealed in 17 s, f = 1.90686. Structure annealed in 16 s, f = 0.901778. Structure annealed in 16 s, f = 2.44004. Structure annealed in 17 s, f = 10.3685. Structure annealed in 17 s, f = 26.6804. Structure annealed in 17 s, f = 29.6206. Structure annealed in 19 s, f = 1000.63. Structure annealed in 16 s, f = 1.34114. Structure annealed in 17 s, f = 1.52909. Structure annealed in 16 s, f = 1.16234. Structure annealed in 16 s, f = 1.24951. Structure annealed in 17 s, f = 3.68684. Structure annealed in 17 s, f = 1.64025. Structure annealed in 16 s, f = 1.43802. Structure annealed in 16 s, f = 2.69166. Structure annealed in 16 s, f = 3.56251. Structure annealed in 17 s, f = 1.77680. Structure annealed in 17 s, f = 27.4666. Structure annealed in 17 s, f = 9.76310. Structure annealed in 17 s, f = 27.3830. Structure annealed in 16 s, f = 1.89229. Structure annealed in 16 s, f = 13.0160. Structure annealed in 16 s, f = 1.84637. Structure annealed in 16 s, f = 1.01930. Structure annealed in 16 s, f = 1.60891. Structure annealed in 16 s, f = 1.43258. Structure annealed in 17 s, f = 3.81136. Structure annealed in 16 s, f = 1.18263. Structure annealed in 17 s, f = 1.18808. Structure annealed in 16 s, f = 1.41577. Structure annealed in 16 s, f = 1.36266. Structure annealed in 17 s, f = 0.940965. Structure annealed in 17 s, f = 12.1607. Structure annealed in 17 s, f = 12.7252. Structure annealed in 17 s, f = 1.59048. Structure annealed in 16 s, f = 1.40720. Structure annealed in 16 s, f = 1.13957. Structure annealed in 17 s, f = 11.9810. Structure annealed in 16 s, f = 1.02073. Structure annealed in 16 s, f = 1.54032. Structure annealed in 16 s, f = 2.16721. Structure annealed in 17 s, f = 2.17348. Structure annealed in 17 s, f = 1.01732. Structure annealed in 17 s, f = 28.3582. Structure annealed in 16 s, f = 1.24831. Structure annealed in 16 s, f = 1.86075. Structure annealed in 17 s, f = 1.49534. Structure annealed in 16 s, f = 2.82568. 100 structures finished in 40 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.81 32 0.0057 0.24 0 0.0000 0.00 1 3.2 0.23 0 0.3451 2.91 2 0.90 28 0.0058 0.24 0 0.0000 0.00 1 3.4 0.24 0 0.3375 2.83 3 0.94 34 0.0065 0.25 0 0.0000 0.00 1 3.5 0.23 0 0.3217 2.73 4 0.97 41 0.0059 0.24 0 0.0000 0.00 1 3.8 0.23 0 0.4180 2.82 5 0.98 43 0.0060 0.24 0 0.0000 0.00 1 4.0 0.24 0 0.4222 2.81 6 0.99 34 0.0068 0.34 0 0.0005 0.00 1 3.5 0.23 0 0.3431 2.86 7 1.01 35 0.0062 0.24 0 0.0000 0.00 2 3.8 0.24 0 0.3872 3.26 8 1.02 41 0.0067 0.25 0 0.0010 0.01 1 4.0 0.23 0 0.3565 2.89 9 1.02 39 0.0070 0.24 0 0.0000 0.00 1 3.7 0.24 0 0.3545 2.98 10 1.02 40 0.0069 0.24 0 0.0006 0.00 1 4.0 0.23 0 0.3660 3.14 11 1.03 38 0.0079 0.36 0 0.0002 0.00 1 3.0 0.23 0 0.3283 2.75 12 1.07 39 0.0078 0.35 0 0.0000 0.00 1 3.5 0.23 0 0.3705 2.91 13 1.09 47 0.0071 0.24 0 0.0052 0.03 1 3.8 0.24 0 0.5007 2.93 14 1.11 48 0.0061 0.24 0 0.0049 0.03 1 4.6 0.24 0 0.5393 3.44 15 1.14 44 0.0071 0.25 0 0.0005 0.00 1 4.5 0.23 0 0.3436 2.60 16 1.16 46 0.0061 0.24 0 0.0014 0.01 1 4.7 0.23 0 0.4525 2.75 17 1.16 42 0.0073 0.36 0 0.0024 0.01 1 4.3 0.24 0 0.3741 3.03 18 1.17 59 0.0068 0.24 0 0.0005 0.00 1 4.4 0.22 0 0.3013 2.41 19 1.18 49 0.0072 0.25 0 0.0023 0.01 1 4.8 0.23 0 0.4232 2.87 20 1.19 44 0.0075 0.38 0 0.0006 0.00 1 4.4 0.24 0 0.4094 2.87 Ave 1.05 41 0.0067 0.27 0 0.0010 0.01 1 3.9 0.23 0 0.3847 2.89 +/- 9.93E-02 7 0.0006 0.05 0 0.0015 0.01 0 0.5 0.00 0 0.0593 0.22 Min 0.81 28 0.0057 0.24 0 0.0000 0.00 1 3.0 0.22 0 0.3013 2.41 Max 1.19 59 0.0079 0.38 0 0.0052 0.03 2 4.8 0.24 0 0.5393 3.44 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 74 26 0 0 2 74 26 0 0 3 77 23 0 0 4 73 27 0 0 5 73 27 0 0 6 70 30 0 0 7 73 27 0 0 8 70 29 1 0 9 69 31 0 0 10 69 31 0 0 11 75 25 0 0 12 69 31 0 0 13 71 29 0 0 14 76 24 0 0 15 70 30 0 0 16 77 23 0 0 17 72 28 0 0 18 80 20 0 0 19 75 25 0 0 20 71 28 1 0 all 72.9% 27.0% 0.1% 0.0% Postscript file "rama.ps" written. Computation time for final structure calculation: 51 s Total computation time: 160 s *** ERROR: Illegal command "~". =================== NOE assignment cycle 6 =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4895 upper limits added, 100/239 at lower/upper bound, average 4.34 A. 1809 duplicate distance restraints deleted. 748 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2338 upper limits, 2855 assignments. Distance bounds: All : 2338 100.0% Intraresidue, |i-j|=0 : 498 21.3% Sequential, |i-j|=1 : 570 24.4% Short-range, |i-j|<=1 : 1068 45.7% Medium-range, 1<|i-j|<5: 398 17.0% Long-range, |i-j|>=5 : 872 37.3% Limit -2.99 A : 146 6.2% Limit 3.00-3.99 A : 693 29.6% Limit 4.00-4.99 A : 805 34.4% Limit 5.00-5.99 A : 512 21.9% Limit 6.00- A : 182 7.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Distance restraint file "cycle6.upl" read, 2338 upper limits, 2855 assignments. Restraints for hydrogen bond H VAL 23 - O VAL 96 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 13.0137. Structure annealed in 17 s, f = 14.2432. Structure annealed in 17 s, f = 26.7789. Structure annealed in 17 s, f = 33.4878. Structure annealed in 17 s, f = 16.2704. Structure annealed in 17 s, f = 17.1716. Structure annealed in 17 s, f = 4.91026. Structure annealed in 17 s, f = 18.7589. Structure annealed in 20 s, f = 794.557. Structure annealed in 17 s, f = 25.3414. Structure annealed in 17 s, f = 7.33346. Structure annealed in 17 s, f = 29.2358. Structure annealed in 17 s, f = 10.3798. Structure annealed in 17 s, f = 14.8517. Structure annealed in 17 s, f = 20.5188. Structure annealed in 17 s, f = 5.51796. Structure annealed in 17 s, f = 21.8903. Structure annealed in 17 s, f = 8.68573. Structure annealed in 17 s, f = 13.9692. Structure annealed in 17 s, f = 8.20777. Structure annealed in 17 s, f = 20.2166. Structure annealed in 17 s, f = 10.3652. Structure annealed in 19 s, f = 788.432. Structure annealed in 17 s, f = 16.2606. Structure annealed in 17 s, f = 13.0681. Structure annealed in 17 s, f = 14.5917. Structure annealed in 17 s, f = 4.15652. Structure annealed in 17 s, f = 9.14035. Structure annealed in 17 s, f = 9.98143. Structure annealed in 17 s, f = 3.54179. Structure annealed in 17 s, f = 13.3859. Structure annealed in 17 s, f = 23.5386. Structure annealed in 17 s, f = 15.6678. Structure annealed in 17 s, f = 11.0825. Structure annealed in 17 s, f = 11.8559. Structure annealed in 17 s, f = 20.3484. Structure annealed in 17 s, f = 15.3819. Structure annealed in 17 s, f = 42.4994. Structure annealed in 17 s, f = 22.7638. Structure annealed in 17 s, f = 11.8290. Structure annealed in 20 s, f = 769.200. Structure annealed in 17 s, f = 18.6692. Structure annealed in 17 s, f = 5.02490. Structure annealed in 17 s, f = 12.4982. Structure annealed in 17 s, f = 26.5100. Structure annealed in 17 s, f = 14.1457. Structure annealed in 17 s, f = 21.1050. Structure annealed in 17 s, f = 16.4098. Structure annealed in 17 s, f = 16.5887. Structure annealed in 17 s, f = 5.86047. Structure annealed in 17 s, f = 9.50576. Structure annealed in 17 s, f = 6.87875. Structure annealed in 17 s, f = 7.34414. Structure annealed in 17 s, f = 10.4481. Structure annealed in 20 s, f = 869.460. Structure annealed in 17 s, f = 78.1127. Structure annealed in 17 s, f = 7.34662. Structure annealed in 17 s, f = 8.70453. Structure annealed in 17 s, f = 16.2349. Structure annealed in 17 s, f = 9.58071. Structure annealed in 17 s, f = 14.5567. Structure annealed in 17 s, f = 24.6317. Structure annealed in 17 s, f = 12.3538. Structure annealed in 17 s, f = 48.4541. Structure annealed in 17 s, f = 12.2197. Structure annealed in 17 s, f = 11.5941. Structure annealed in 17 s, f = 10.2528. Structure annealed in 17 s, f = 11.2730. Structure annealed in 17 s, f = 5.45422. Structure annealed in 17 s, f = 13.7133. Structure annealed in 17 s, f = 16.3577. Structure annealed in 17 s, f = 3.91969. Structure annealed in 17 s, f = 11.5502. Structure annealed in 17 s, f = 6.09672. Structure annealed in 17 s, f = 18.7218. Structure annealed in 17 s, f = 9.68200. Structure annealed in 17 s, f = 19.8337. Structure annealed in 17 s, f = 7.77431. Structure annealed in 17 s, f = 12.4230. Structure annealed in 17 s, f = 5.63074. Structure annealed in 17 s, f = 5.44646. Structure annealed in 17 s, f = 14.3850. Structure annealed in 17 s, f = 6.69280. Structure annealed in 17 s, f = 5.92740. Structure annealed in 17 s, f = 6.40167. Structure annealed in 17 s, f = 18.8792. Structure annealed in 17 s, f = 27.0680. Structure annealed in 17 s, f = 8.64650. Structure annealed in 17 s, f = 11.2385. Structure annealed in 17 s, f = 6.09216. Structure annealed in 17 s, f = 4.77634. Structure annealed in 17 s, f = 13.5098. Structure annealed in 17 s, f = 17.0065. Structure annealed in 17 s, f = 12.2943. Structure annealed in 17 s, f = 4.37151. Structure annealed in 17 s, f = 10.3547. Structure annealed in 17 s, f = 6.21514. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 3.54 76 0.0172 0.80 0 0.0053 0.03 4 8.7 0.30 0 0.4727 3.80 2 3.92 99 0.0194 0.71 0 0.0022 0.01 2 7.8 0.24 1 0.8678 5.83 3 4.16 101 0.0179 0.88 0 0.0050 0.03 5 10.1 0.29 0 0.4327 2.80 4 4.37 104 0.0213 0.77 0 0.0166 0.09 3 8.2 0.28 0 0.5826 3.88 5 4.78 98 0.0199 0.91 0 0.0000 0.00 3 10.2 0.31 0 0.6951 4.50 6 4.91 104 0.0215 0.89 0 0.0031 0.02 5 9.9 0.29 0 0.6657 3.95 7 5.02 86 0.0217 0.80 0 0.0103 0.06 5 9.2 0.30 2 1.1268 8.16 8 5.45 110 0.0227 0.92 0 0.0028 0.02 9 10.8 0.28 0 0.5071 2.99 9 5.45 120 0.0238 0.92 0 0.0009 0.00 3 9.4 0.24 0 0.7102 4.61 10 5.52 104 0.0242 0.87 0 0.0039 0.02 3 8.4 0.32 1 0.8511 7.08 11 5.63 99 0.0226 0.82 0 0.0015 0.01 6 9.4 0.32 1 0.9609 7.52 12 5.86 117 0.0252 0.93 0 0.0000 0.00 5 9.0 0.24 1 0.8654 5.44 13 5.93 130 0.0234 1.00 0 0.0248 0.13 6 10.8 0.35 0 0.6874 4.08 14 6.09 102 0.0248 0.92 0 0.0008 0.00 5 10.1 0.24 0 0.8046 4.29 15 6.10 102 0.0264 0.90 0 0.0000 0.00 3 7.3 0.32 1 0.9321 6.22 16 6.22 94 0.0250 1.13 0 0.0064 0.03 6 9.6 0.33 0 0.6293 4.18 17 6.40 120 0.0254 0.79 0 0.0123 0.07 4 10.5 0.29 2 1.2063 8.02 18 6.69 87 0.0268 1.26 0 0.0035 0.01 6 8.9 0.24 1 0.8809 6.07 19 6.88 119 0.0254 1.01 0 0.0269 0.14 9 11.7 0.31 0 0.5375 2.66 20 7.33 127 0.0263 0.90 0 0.0159 0.09 5 12.9 0.28 0 0.7801 4.92 Ave 5.51 105 0.0230 0.91 0 0.0071 0.04 5 9.7 0.29 1 0.7598 5.05 +/- 0.99 14 0.0028 0.12 0 0.0079 0.04 2 1.3 0.03 1 0.2030 1.64 Min 3.54 76 0.0172 0.71 0 0.0000 0.00 2 7.3 0.24 0 0.4327 2.66 Max 7.33 130 0.0268 1.26 0 0.0269 0.14 9 12.9 0.35 2 1.2063 8.16 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 57 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2338 upper limits, 2855 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1415 of 7854 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1284 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6439 of 7854 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5827 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4876 upper limits added, 99/237 at lower/upper bound, average 4.34 A. 1810 duplicate distance restraints deleted. 636 ambiguous distance restraints replaced by 1048 unambiguous ones. 1098 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2380 upper limits, 2380 assignments. Distance bounds: All : 2380 100.0% Intraresidue, |i-j|=0 : 495 20.8% Sequential, |i-j|=1 : 570 23.9% Short-range, |i-j|<=1 : 1065 44.7% Medium-range, 1<|i-j|<5: 405 17.0% Long-range, |i-j|>=5 : 910 38.2% Limit -2.99 A : 130 5.5% Limit 3.00-3.99 A : 644 27.1% Limit 4.00-4.99 A : 764 32.1% Limit 5.00-5.99 A : 567 23.8% Limit 6.00- A : 275 11.6% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H VAL 23 - O VAL 96 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 11.9820. Structure annealed in 16 s, f = 12.8159. Structure annealed in 16 s, f = 4.07145. Structure annealed in 16 s, f = 12.7966. Structure annealed in 16 s, f = 4.68378. Structure annealed in 16 s, f = 21.6290. Structure annealed in 16 s, f = 8.25569. Structure annealed in 16 s, f = 30.3568. Structure annealed in 16 s, f = 3.61374. Structure annealed in 16 s, f = 33.1503. Structure annealed in 16 s, f = 14.0426. Structure annealed in 16 s, f = 9.99917. Structure annealed in 16 s, f = 5.55068. Structure annealed in 16 s, f = 9.45293. Structure annealed in 16 s, f = 5.56503. Structure annealed in 16 s, f = 1.31411. Structure annealed in 16 s, f = 1.86492. Structure annealed in 16 s, f = 30.2248. Structure annealed in 16 s, f = 4.69657. Structure annealed in 16 s, f = 3.10223. Structure annealed in 16 s, f = 5.87834. Structure annealed in 16 s, f = 13.6812. Structure annealed in 16 s, f = 35.3416. Structure annealed in 16 s, f = 14.8362. Structure annealed in 16 s, f = 3.63995. Structure annealed in 16 s, f = 20.1147. Structure annealed in 16 s, f = 30.7460. Structure annealed in 16 s, f = 10.1677. Structure annealed in 17 s, f = 35.2298. Structure annealed in 16 s, f = 13.7023. Structure annealed in 16 s, f = 9.96832. Structure annealed in 16 s, f = 38.3558. Structure annealed in 16 s, f = 7.34539. Structure annealed in 16 s, f = 12.2287. Structure annealed in 16 s, f = 11.6691. Structure annealed in 19 s, f = 1069.33. Structure annealed in 16 s, f = 11.4600. Structure annealed in 16 s, f = 5.68973. Structure annealed in 16 s, f = 98.7036. Structure annealed in 16 s, f = 3.19895. Structure annealed in 16 s, f = 9.13537. Structure annealed in 16 s, f = 38.3252. Structure annealed in 16 s, f = 8.65036. Structure annealed in 16 s, f = 7.03281. Structure annealed in 16 s, f = 3.55155. Structure annealed in 16 s, f = 7.07746. Structure annealed in 17 s, f = 220.529. Structure annealed in 16 s, f = 6.04338. Structure annealed in 16 s, f = 10.3063. Structure annealed in 16 s, f = 2.23494. Structure annealed in 16 s, f = 6.91918. Structure annealed in 16 s, f = 5.38880. Structure annealed in 16 s, f = 2.13956. Structure annealed in 16 s, f = 10.5743. Structure annealed in 16 s, f = 29.0613. Structure annealed in 16 s, f = 11.3548. Structure annealed in 16 s, f = 16.4867. Structure annealed in 16 s, f = 7.30996. Structure annealed in 16 s, f = 7.50921. Structure annealed in 16 s, f = 12.0757. Structure annealed in 16 s, f = 6.94207. Structure annealed in 16 s, f = 9.82727. Structure annealed in 16 s, f = 11.3006. Structure annealed in 16 s, f = 6.79798. Structure annealed in 16 s, f = 5.00983. Structure annealed in 16 s, f = 42.0357. Structure annealed in 16 s, f = 3.41872. Structure annealed in 16 s, f = 9.86391. Structure annealed in 16 s, f = 6.52154. Structure annealed in 16 s, f = 4.69540. Structure annealed in 16 s, f = 10.0789. Structure annealed in 16 s, f = 12.2880. Structure annealed in 16 s, f = 14.9551. Structure annealed in 16 s, f = 12.1437. Structure annealed in 16 s, f = 6.06543. Structure annealed in 16 s, f = 9.00725. Structure annealed in 16 s, f = 10.5665. Structure annealed in 16 s, f = 13.5058. Structure annealed in 16 s, f = 12.1597. Structure annealed in 17 s, f = 101.603. Structure annealed in 16 s, f = 4.75430. Structure annealed in 16 s, f = 6.14746. Structure annealed in 16 s, f = 2.71162. Structure annealed in 16 s, f = 3.15816. Structure annealed in 16 s, f = 12.0727. Structure annealed in 16 s, f = 33.3373. Structure annealed in 16 s, f = 17.1424. Structure annealed in 16 s, f = 9.43181. Structure annealed in 16 s, f = 11.5095. Structure annealed in 16 s, f = 5.71069. Structure annealed in 16 s, f = 2.65351. Structure annealed in 16 s, f = 29.6087. Structure annealed in 16 s, f = 9.49199. Structure annealed in 16 s, f = 5.26568. Structure annealed in 16 s, f = 2.25919. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.31 44 0.0115 0.51 0 0.0000 0.00 1 4.3 0.23 0 0.1477 0.92 2 1.86 71 0.0123 0.51 0 0.0010 0.01 2 6.0 0.24 0 0.6741 3.97 3 2.14 65 0.0141 0.47 0 0.0000 0.00 3 6.2 0.24 0 0.4291 3.01 4 2.23 75 0.0153 0.76 0 0.0104 0.06 2 6.2 0.22 0 0.4111 2.95 5 2.26 64 0.0150 0.95 0 0.0039 0.02 3 5.9 0.23 0 0.5401 4.07 6 2.65 68 0.0161 0.90 0 0.0042 0.02 3 6.3 0.41 0 0.4123 3.24 7 2.71 76 0.0179 0.66 0 0.0000 0.00 1 6.2 0.21 0 0.1928 1.35 8 3.10 85 0.0197 0.95 0 0.0053 0.03 1 7.1 0.20 0 0.2989 1.75 9 3.16 78 0.0177 0.99 0 0.0086 0.05 5 7.2 0.30 0 0.4905 3.92 10 3.20 73 0.0174 0.78 0 0.0172 0.09 6 7.9 0.30 0 0.4627 2.72 11 3.42 95 0.0188 0.62 0 0.0000 0.00 4 7.9 0.25 0 0.4925 2.94 12 3.55 92 0.0208 0.90 0 0.0100 0.05 1 7.1 0.21 0 0.6104 3.53 13 3.61 102 0.0189 0.99 0 0.0117 0.07 4 8.4 0.31 0 0.4941 2.87 14 3.64 92 0.0215 0.90 0 0.0083 0.04 2 7.2 0.22 0 0.3904 2.64 15 4.07 106 0.0214 0.92 0 0.0127 0.06 2 9.1 0.22 0 0.7020 4.59 16 4.68 90 0.0248 0.75 0 0.0000 0.00 2 7.0 0.33 0 0.6227 4.61 17 4.70 104 0.0247 0.95 0 0.0026 0.01 2 7.6 0.33 0 0.6353 4.95 18 4.70 75 0.0226 0.94 0 0.0098 0.05 5 8.7 0.36 0 0.5901 3.44 19 4.75 88 0.0243 0.75 0 0.0013 0.01 3 7.8 0.33 0 0.6108 3.24 20 4.77 107 0.0231 0.94 0 0.0172 0.10 6 9.7 0.30 0 0.5967 3.11 Ave 3.33 83 0.0189 0.81 0 0.0062 0.03 3 7.2 0.27 0 0.4902 3.19 +/- 1.03 16 0.0039 0.17 0 0.0056 0.03 2 1.2 0.06 0 0.1482 1.01 Min 1.31 44 0.0115 0.47 0 0.0000 0.00 1 4.3 0.20 0 0.1477 0.92 Max 4.77 107 0.0248 0.99 0 0.0172 0.10 6 9.7 0.41 0 0.7020 4.95 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 54 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2380 upper limits, 2380 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 2.1232 20 ******************** swapped 12 MET HB2 HB3 3.5015 20 -------------------- as input 12 MET HG2 HG3 4.5929 20 ******************** swapped 13 ILE HG12 HG13 2.8743 20 -------------------- as input 14 LEU HB2 HB3 1.3070 20 -------------------- as input 15 ILE HG12 HG13 1.9616 20 ******************** swapped 16 GLN HB2 HB3 0.4166 20 ******************** swapped 19 GLU HB2 HB3 1.4304 20 -------------------- as input 19 GLU HG2 HG3 2.3047 20 ******************** swapped 20 PHE HB2 HB3 1.2532 20 -------------------- as input 21 GLU HB2 HB3 2.5353 20 -------------------- as input 21 GLU HG2 HG3 2.2433 20 ******************** swapped 22 LEU HB2 HB3 1.2521 20 ******************** swapped 25 ASN HD21 HD22 1.6859 20 -------------------- as input 30 PHE HB2 HB3 1.6214 20 -------------------- as input 32 GLU HB2 HB3 2.1151 20 -------------------- as input 33 GLU HB2 HB3 3.7803 20 -------------------- as input 33 GLU HG2 HG3 0.8895 20 -------------------- as input 36 LYS HB2 HB3 1.8505 20 -------------------- as input 36 LYS HG2 HG3 4.8568 20 -------------------- as input 36 LYS HD2 HD3 2.0835 20 ******************** swapped 38 ARG HB2 HB3 0.9079 20 -------------------- as input 38 ARG HG2 HG3 0.4110 20 -------------------- as input 39 TYR HB2 HB3 0.3242 20 -------------------- as input 42 ILE HG12 HG13 2.5806 20 -------------------- as input 48 TYR HB2 HB3 2.1204 20 -------------------- as input 51 GLY HA2 HA3 0.2893 20 -------------------- as input 62 GLY HA2 HA3 1.2804 20 -------------------- as input 82 GLU HB2 HB3 0.7106 20 -------------------- as input 82 GLU HG2 HG3 0.5571 20 -------------------- as input 84 ILE HG12 HG13 1.4331 20 ******************** swapped 85 TYR HB2 HB3 0.4031 20 ******************** swapped 86 GLU HB2 HB3 0.9833 20 -------------------- as input 86 GLU HG2 HG3 1.4561 20 ******************** swapped 94 TYR HB2 HB3 1.2603 20 ******************** swapped 95 PHE HB2 HB3 1.0819 20 -------------------- as input 98 LYS HB2 HB3 1.1180 20 -------------------- as input 98 LYS HD2 HD3 0.3835 20 ******************** swapped 100 ILE HG12 HG13 0.2069 20 -------------------- as input 39 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 39 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2440 Distance restraint file "final.upl" written, 2437 upper limits, 2437 assignments. Distance bounds: All : 2440 100.0% Intraresidue, |i-j|=0 : 532 21.8% Sequential, |i-j|=1 : 577 23.6% Short-range, |i-j|<=1 : 1109 45.5% Medium-range, 1<|i-j|<5: 416 17.0% Long-range, |i-j|>=5 : 915 37.5% Limit -2.99 A : 138 5.7% Limit 3.00-3.99 A : 700 28.7% Limit 4.00-4.99 A : 825 33.8% Limit 5.00-5.99 A : 542 22.2% Limit 6.00- A : 235 9.6% Restraints for hydrogen bond H ILE 13 - O PHE 20 added. Restraints for hydrogen bond H VAL 23 - O VAL 96 added. Restraints for hydrogen bond H ARG 99 - O ASP 47 added. *** WARNING: Wrong name "CYS" for residue CYSS 88. *** WARNING: Wrong name "CYS" for residue CYSS 92. *** WARNING: Wrong name "CYS" for residue CYSS 88. *** WARNING: Wrong name "CYS" for residue CYSS 92. Angle restraint file "final.aco" read, 1116 restraints for 372 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 27.7150. Structure annealed in 17 s, f = 27.5723. Structure annealed in 17 s, f = 1.22026. Structure annealed in 17 s, f = 1.12428. Structure annealed in 17 s, f = 0.559566. Structure annealed in 17 s, f = 0.703379. Structure annealed in 17 s, f = 0.628310. Structure annealed in 17 s, f = 0.607424. Structure annealed in 16 s, f = 1.08362. Structure annealed in 16 s, f = 1.23007. Structure annealed in 17 s, f = 8.13103. Structure annealed in 17 s, f = 1.27023. Structure annealed in 17 s, f = 0.843923. Structure annealed in 17 s, f = 0.923951. Structure annealed in 18 s, f = 1.17157. Structure annealed in 17 s, f = 0.547194. Structure annealed in 17 s, f = 8.30545. Structure annealed in 17 s, f = 0.677936. Structure annealed in 17 s, f = 8.88770. Structure annealed in 17 s, f = 0.986512. Structure annealed in 16 s, f = 0.826935. Structure annealed in 17 s, f = 0.480754. Structure annealed in 17 s, f = 1.50489. Structure annealed in 17 s, f = 0.619853. Structure annealed in 17 s, f = 1.60571. Structure annealed in 20 s, f = 840.368. Structure annealed in 17 s, f = 8.09372. Structure annealed in 17 s, f = 0.733241. Structure annealed in 17 s, f = 1.07545. Structure annealed in 17 s, f = 1.82559. Structure annealed in 17 s, f = 0.888487. Structure annealed in 17 s, f = 0.645235. Structure annealed in 17 s, f = 0.719094. Structure annealed in 19 s, f = 867.134. Structure annealed in 17 s, f = 8.50857. Structure annealed in 16 s, f = 0.438088. Structure annealed in 16 s, f = 0.364518. Structure annealed in 17 s, f = 1.36035. Structure annealed in 17 s, f = 1.17887. Structure annealed in 17 s, f = 10.2285. Structure annealed in 17 s, f = 1.01620. Structure annealed in 17 s, f = 0.600933. Structure annealed in 17 s, f = 0.573373. Structure annealed in 17 s, f = 1.58558. Structure annealed in 17 s, f = 10.5166. Structure annealed in 17 s, f = 0.982976. Structure annealed in 17 s, f = 0.686310. Structure annealed in 17 s, f = 8.09036. Structure annealed in 17 s, f = 1.12664. Structure annealed in 17 s, f = 0.780533. Structure annealed in 17 s, f = 9.54509. Structure annealed in 17 s, f = 11.4034. Structure annealed in 17 s, f = 0.723518. Structure annealed in 17 s, f = 9.55440. Structure annealed in 17 s, f = 0.741720. Structure annealed in 16 s, f = 1.01700. Structure annealed in 17 s, f = 35.5216. Structure annealed in 16 s, f = 0.909517. Structure annealed in 16 s, f = 0.531229. Structure annealed in 16 s, f = 0.518861. Structure annealed in 17 s, f = 1.24513. Structure annealed in 16 s, f = 0.540584. Structure annealed in 17 s, f = 0.617435. Structure annealed in 16 s, f = 0.710588. Structure annealed in 17 s, f = 1.76179. Structure annealed in 17 s, f = 1.19071. Structure annealed in 17 s, f = 0.796982. Structure annealed in 17 s, f = 0.947100. Structure annealed in 17 s, f = 27.3407. Structure annealed in 17 s, f = 2.01493. Structure annealed in 17 s, f = 0.714586. Structure annealed in 17 s, f = 26.9349. Structure annealed in 17 s, f = 0.557747. Structure annealed in 17 s, f = 27.4653. Structure annealed in 17 s, f = 2.36010. Structure annealed in 16 s, f = 1.33772. Structure annealed in 16 s, f = 1.17283. Structure annealed in 17 s, f = 8.74936. Structure annealed in 16 s, f = 0.738997. Structure annealed in 17 s, f = 0.602262. Structure annealed in 17 s, f = 0.808970. Structure annealed in 17 s, f = 1.02817. Structure annealed in 17 s, f = 8.64258. Structure annealed in 17 s, f = 27.8831. Structure annealed in 17 s, f = 1.12296. Structure annealed in 17 s, f = 0.624333. Structure annealed in 16 s, f = 0.409449. Structure annealed in 17 s, f = 0.474294. Structure annealed in 17 s, f = 1.74761. Structure annealed in 17 s, f = 1.91262. Structure annealed in 17 s, f = 1.19593. Structure annealed in 16 s, f = 1.79335. Structure annealed in 17 s, f = 30.1511. Structure annealed in 16 s, f = 0.435333. Structure annealed in 17 s, f = 27.3143. 100 structures finished in 38 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.36 18 0.0038 0.25 0 0.0004 0.00 0 2.2 0.19 0 0.0893 0.64 2 0.41 22 0.0040 0.19 0 0.0003 0.00 0 2.7 0.19 0 0.0921 0.69 3 0.44 20 0.0040 0.25 0 0.0007 0.00 0 2.9 0.19 0 0.1113 0.79 4 0.44 15 0.0024 0.12 0 0.0000 0.00 1 2.7 0.24 0 0.1187 0.72 5 0.47 32 0.0038 0.16 0 0.0143 0.08 0 3.1 0.19 0 0.1159 0.59 6 0.48 28 0.0045 0.25 0 0.0010 0.01 0 2.9 0.19 0 0.0896 0.53 7 0.48 40 0.0034 0.12 0 0.0068 0.03 0 3.4 0.18 0 0.0965 0.61 8 0.51 26 0.0032 0.13 0 0.0059 0.03 1 3.1 0.24 0 0.1019 0.61 9 0.52 28 0.0044 0.25 0 0.0049 0.03 0 2.7 0.19 0 0.0952 0.68 10 0.53 30 0.0031 0.11 0 0.0088 0.05 0 3.4 0.19 0 0.2242 1.87 11 0.54 43 0.0040 0.16 0 0.0081 0.05 0 3.5 0.19 0 0.2351 1.67 12 0.55 22 0.0052 0.38 0 0.0061 0.03 0 3.0 0.18 0 0.0715 0.41 13 0.56 21 0.0040 0.25 0 0.0004 0.00 0 3.4 0.20 0 0.0994 0.64 14 0.56 23 0.0026 0.11 0 0.0000 0.00 0 3.2 0.19 0 0.2205 1.37 15 0.57 29 0.0028 0.13 0 0.0020 0.01 1 3.7 0.22 0 0.1821 1.26 16 0.60 26 0.0030 0.13 0 0.0000 0.00 2 4.0 0.24 0 0.1076 0.64 17 0.60 27 0.0050 0.23 0 0.0000 0.00 0 3.2 0.19 0 0.0955 0.56 18 0.61 16 0.0026 0.12 0 0.0006 0.00 1 3.5 0.22 0 0.0928 0.52 19 0.62 26 0.0032 0.11 0 0.0009 0.00 0 3.9 0.19 0 0.1249 1.00 20 0.62 26 0.0043 0.25 0 0.0043 0.02 2 3.2 0.24 0 0.1212 0.85 Ave 0.52 26 0.0037 0.19 0 0.0033 0.02 0 3.2 0.20 0 0.1243 0.83 +/- 7.17E-02 7 0.0008 0.07 0 0.0039 0.02 1 0.4 0.02 0 0.0481 0.39 Min 0.36 15 0.0024 0.11 0 0.0000 0.00 0 2.2 0.18 0 0.0715 0.41 Max 0.62 43 0.0052 0.38 0 0.0143 0.08 2 4.0 0.24 0 0.2351 1.87 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 77 23 0 0 2 76 24 0 0 3 72 28 0 0 4 72 28 0 0 5 68 32 0 0 6 76 23 1 0 7 72 28 0 0 8 69 31 0 0 9 73 27 0 0 10 73 27 0 0 11 73 27 0 0 12 77 23 0 0 13 72 28 0 0 14 73 26 1 0 15 71 28 1 0 16 79 20 1 0 17 76 24 0 0 18 72 28 0 0 19 74 24 1 1 (GLU 10) 20 75 25 0 0 all 73.5% 26.2% 0.3% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 50 s Total computation time: 162 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ILE 2 H HA HB QG2 QG1 QD1 GLY 3 H QA MET 4 H HA QB QG QE SER 5 H HA QB GLU 6 H HA QB QG LYS 7 H HA QB QG QD QE ARG 8 H HA QB QG QD GLY 9 H QA GLU 10 H GLN 16 H HG3 ASN 17 H HIS 24 HE1 ASN 25 H GLU 32 H ASP 41 H ILE 42 H LYS 45 H TYR 55 H GLY 56 H PHE 64 HZ ASN 68 HB2 GLN 69 H HA QB QG LYS 70 H HA QB QG QD QE ALA 71 H HA QB THR 72 H HA PHE 73 H GLU 74 H HB3 HG2 THR 75 H LYS 76 H ASN 89 H HA QB PHE 90 H GLY 91 H QA CYSS 92 H PHE 95 HZ ARG 101 H HA QB QG QD LYS 102 H HA QB QG QD QE LEU 103 H GLU 104 H HG3 HIS 105 H HA QB HD2 HE1 HIS 106 H HA QB HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 125 missing chemical shifts, completeness 79.7%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec 5674 2 0.021 HZ PHE 90 9721 2 0.080 HB3 TYR 46 9735 2 0.080 HB3 TYR 46 11322 3 -43.696 CE1 TYR 55 11328 3 -43.696 CE1 TYR 55 CB CG CB-CG Ptrans Pcis Result Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4880 upper limits added, 100/237 at lower/upper bound, average 4.34 A. 1813 duplicate distance restraints deleted. 746 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2321 upper limits, 2845 assignments. Distance bounds: All : 2321 100.0% Intraresidue, |i-j|=0 : 492 21.2% Sequential, |i-j|=1 : 574 24.7% Short-range, |i-j|<=1 : 1066 45.9% Medium-range, 1<|i-j|<5: 393 16.9% Long-range, |i-j|>=5 : 862 37.1% Limit -2.99 A : 138 5.9% Limit 3.00-3.99 A : 707 30.5% Limit 4.00-4.99 A : 770 33.2% Limit 5.00-5.99 A : 526 22.7% Limit 6.00- A : 180 7.8% 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 11.5404. Structure annealed in 17 s, f = 22.1220. Structure annealed in 19 s, f = 763.832. Structure annealed in 17 s, f = 30.4512. Structure annealed in 17 s, f = 31.9832. Structure annealed in 17 s, f = 20.4333. Structure annealed in 17 s, f = 17.1736. Structure annealed in 17 s, f = 35.5018. Structure annealed in 17 s, f = 30.1961. Structure annealed in 17 s, f = 20.4726. Structure annealed in 17 s, f = 56.8038. Structure annealed in 17 s, f = 24.0527. Structure annealed in 17 s, f = 21.5183. Structure annealed in 17 s, f = 16.4074. Structure annealed in 17 s, f = 15.8511. Structure annealed in 19 s, f = 791.280. Structure annealed in 17 s, f = 35.8308. Structure annealed in 17 s, f = 33.1556. Structure annealed in 17 s, f = 46.4596. Structure annealed in 17 s, f = 32.2984. Structure annealed in 17 s, f = 16.5281. Structure annealed in 17 s, f = 13.7997. Structure annealed in 17 s, f = 17.9261. Structure annealed in 17 s, f = 26.1913. Structure annealed in 17 s, f = 15.7348. Structure annealed in 17 s, f = 21.9919. Structure annealed in 17 s, f = 26.1218. Structure annealed in 17 s, f = 29.5297. Structure annealed in 17 s, f = 35.3140. Structure annealed in 17 s, f = 15.8102. Structure annealed in 17 s, f = 34.2812. Structure annealed in 17 s, f = 23.6167. Structure annealed in 17 s, f = 24.0901. Structure annealed in 20 s, f = 1059.10. Structure annealed in 17 s, f = 12.5927. Structure annealed in 17 s, f = 30.4278. Structure annealed in 17 s, f = 77.7998. Structure annealed in 17 s, f = 32.9886. Structure annealed in 17 s, f = 30.9104. Structure annealed in 18 s, f = 141.105. Structure annealed in 17 s, f = 37.6972. Structure annealed in 17 s, f = 21.4975. Structure annealed in 17 s, f = 19.6336. Structure annealed in 17 s, f = 21.6692. Structure annealed in 17 s, f = 14.7562. Structure annealed in 17 s, f = 12.9021. Structure annealed in 17 s, f = 25.1658. Structure annealed in 17 s, f = 18.7656. Structure annealed in 17 s, f = 19.0809. Structure annealed in 17 s, f = 33.2752. Structure annealed in 17 s, f = 14.4136. Structure annealed in 17 s, f = 39.8912. Structure annealed in 17 s, f = 34.0261. Structure annealed in 17 s, f = 25.0733. Structure annealed in 17 s, f = 40.1643. Structure annealed in 17 s, f = 23.6601. Structure annealed in 17 s, f = 25.1809. Structure annealed in 20 s, f = 750.715. Structure annealed in 17 s, f = 40.4631. Structure annealed in 17 s, f = 35.7557. Structure annealed in 20 s, f = 800.531. Structure annealed in 17 s, f = 40.0870. Structure annealed in 17 s, f = 33.0888. Structure annealed in 17 s, f = 23.2879. Structure annealed in 17 s, f = 41.0654. Structure annealed in 17 s, f = 11.8709. Structure annealed in 17 s, f = 12.1533. Structure annealed in 17 s, f = 17.9018. Structure annealed in 17 s, f = 28.8348. Structure annealed in 17 s, f = 23.6875. Structure annealed in 17 s, f = 27.5609. Structure annealed in 17 s, f = 26.1287. Structure annealed in 17 s, f = 26.8234. Structure annealed in 17 s, f = 20.3489. Structure annealed in 19 s, f = 866.364. Structure annealed in 17 s, f = 12.0913. Structure annealed in 17 s, f = 33.2494. Structure annealed in 17 s, f = 33.6218. Structure annealed in 17 s, f = 56.7351. Structure annealed in 17 s, f = 17.3093. Structure annealed in 17 s, f = 25.2915. Structure annealed in 17 s, f = 26.4956. Structure annealed in 17 s, f = 18.3546. Structure annealed in 17 s, f = 19.8153. Structure annealed in 17 s, f = 18.4707. Structure annealed in 17 s, f = 21.9693. Structure annealed in 17 s, f = 41.5328. Structure annealed in 17 s, f = 21.1825. Structure annealed in 17 s, f = 23.1673. Structure annealed in 17 s, f = 15.1948. Structure annealed in 17 s, f = 13.5119. Structure annealed in 17 s, f = 15.9160. Structure annealed in 17 s, f = 65.0322. Structure annealed in 17 s, f = 36.8973. Structure annealed in 17 s, f = 20.0518. Structure annealed in 17 s, f = 29.7571. Structure annealed in 17 s, f = 16.6542. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 9.09 97 0.0130 0.38 0 0.0055 0.03 5 8.2 0.72 3 6.1422 57.96 2 11.54 94 0.0190 0.99 0 0.0027 0.01 6 10.0 0.63 3 6.8634 65.66 3 11.87 89 0.0196 1.01 0 0.0056 0.03 8 10.4 0.61 2 6.7996 64.95 4 12.09 143 0.0297 0.84 0 0.0069 0.04 4 11.4 0.30 2 5.3664 41.63 5 12.15 102 0.0210 0.90 0 0.0074 0.04 6 10.1 0.60 2 6.9071 65.58 6 12.59 122 0.0222 0.94 0 0.0047 0.02 7 12.7 0.73 3 6.2566 58.36 7 12.90 181 0.0328 0.87 0 0.0190 0.09 7 14.1 0.33 3 4.3272 29.87 8 12.90 136 0.0253 0.93 0 0.0056 0.03 6 12.4 0.76 3 5.9402 53.29 9 13.51 125 0.0274 0.76 0 0.0043 0.02 8 10.8 0.78 3 5.8628 52.75 10 13.80 145 0.0317 1.03 0 0.0134 0.07 12 13.7 0.40 3 4.9336 36.10 11 14.41 123 0.0250 1.02 0 0.0055 0.02 9 13.4 0.59 2 7.0346 67.24 12 14.76 121 0.0271 1.04 0 0.0135 0.07 9 13.1 0.66 2 6.5905 62.69 13 15.19 119 0.0310 1.10 0 0.0113 0.06 6 9.2 0.61 2 6.8392 65.03 14 15.73 158 0.0295 1.21 0 0.0116 0.05 8 15.9 0.73 3 6.1651 54.58 15 15.81 132 0.0288 0.93 0 0.0248 0.14 9 14.1 0.59 2 7.0349 66.58 16 15.85 138 0.0303 1.18 0 0.0089 0.04 11 15.3 0.81 3 5.6898 50.39 17 15.92 125 0.0304 1.40 0 0.0092 0.05 10 12.9 0.63 3 6.7771 64.39 18 16.41 177 0.0364 1.07 0 0.0204 0.08 10 16.6 0.38 4 5.1442 38.97 19 16.53 162 0.0303 1.07 0 0.0120 0.05 11 15.7 0.68 2 6.4677 61.42 20 16.65 169 0.0310 0.90 0 0.0066 0.04 7 14.9 0.67 3 6.6717 62.12 Ave 13.99 133 0.0271 0.98 0 0.0099 0.05 8 12.7 0.61 3 6.1907 55.98 +/- 2.02 26 0.0055 0.20 0 0.0058 0.03 2 2.3 0.14 1 0.7500 10.96 Min 9.09 89 0.0130 0.38 0 0.0027 0.01 4 8.2 0.30 2 4.3272 29.87 Max 16.65 181 0.0364 1.40 0 0.0248 0.14 12 16.6 0.81 4 7.0349 67.24 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 56 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2321 upper limits, 2845 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1400 of 7859 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1270 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6459 of 7859 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5835 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4865 upper limits added, 99/242 at lower/upper bound, average 4.35 A. 1808 duplicate distance restraints deleted. 640 ambiguous distance restraints replaced by 1051 unambiguous ones. 1114 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2354 upper limits, 2354 assignments. Distance bounds: All : 2354 100.0% Intraresidue, |i-j|=0 : 490 20.8% Sequential, |i-j|=1 : 569 24.2% Short-range, |i-j|<=1 : 1059 45.0% Medium-range, 1<|i-j|<5: 402 17.1% Long-range, |i-j|>=5 : 893 37.9% Limit -2.99 A : 131 5.6% Limit 3.00-3.99 A : 641 27.2% Limit 4.00-4.99 A : 743 31.6% Limit 5.00-5.99 A : 552 23.4% Limit 6.00- A : 287 12.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H TRP 53 - O ALA 93 added. Restraints for hydrogen bond H LEU 97 - O ILE 49 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 13.4834. Structure annealed in 19 s, f = 909.416. Structure annealed in 16 s, f = 14.2289. Structure annealed in 16 s, f = 22.6316. Structure annealed in 16 s, f = 17.7324. Structure annealed in 16 s, f = 17.4400. Structure annealed in 17 s, f = 37.5888. Structure annealed in 16 s, f = 13.6519. Structure annealed in 16 s, f = 18.2222. Structure annealed in 16 s, f = 11.1069. Structure annealed in 16 s, f = 14.8531. Structure annealed in 16 s, f = 18.3648. Structure annealed in 16 s, f = 14.8001. Structure annealed in 16 s, f = 19.6760. Structure annealed in 16 s, f = 15.1981. Structure annealed in 16 s, f = 11.8992. Structure annealed in 16 s, f = 16.6444. Structure annealed in 19 s, f = 870.963. Structure annealed in 16 s, f = 19.9337. Structure annealed in 16 s, f = 20.1163. Structure annealed in 16 s, f = 16.7740. Structure annealed in 16 s, f = 12.4969. Structure annealed in 16 s, f = 20.4333. Structure annealed in 16 s, f = 15.9948. Structure annealed in 16 s, f = 23.2871. Structure annealed in 16 s, f = 14.3525. Structure annealed in 16 s, f = 17.6821. Structure annealed in 16 s, f = 14.5297. Structure annealed in 16 s, f = 16.0299. Structure annealed in 16 s, f = 12.3653. Structure annealed in 16 s, f = 13.6878. Structure annealed in 16 s, f = 17.9415. Structure annealed in 16 s, f = 16.7030. Structure annealed in 16 s, f = 51.8909. Structure annealed in 16 s, f = 13.3071. Structure annealed in 16 s, f = 9.30584. Structure annealed in 16 s, f = 12.2555. Structure annealed in 16 s, f = 17.4824. Structure annealed in 16 s, f = 24.0464. Structure annealed in 16 s, f = 13.6194. Structure annealed in 16 s, f = 21.0697. Structure annealed in 16 s, f = 17.3327. Structure annealed in 16 s, f = 15.1141. Structure annealed in 16 s, f = 13.9309. Structure annealed in 16 s, f = 14.1459. Structure annealed in 16 s, f = 57.1056. Structure annealed in 16 s, f = 12.2628. Structure annealed in 16 s, f = 16.8226. Structure annealed in 16 s, f = 20.3471. Structure annealed in 16 s, f = 11.6102. Structure annealed in 16 s, f = 11.3675. Structure annealed in 16 s, f = 23.9342. Structure annealed in 16 s, f = 16.8741. Structure annealed in 16 s, f = 16.7551. Structure annealed in 16 s, f = 15.7704. Structure annealed in 16 s, f = 13.3999. Structure annealed in 16 s, f = 10.6729. Structure annealed in 16 s, f = 12.0545. Structure annealed in 16 s, f = 12.9269. Structure annealed in 16 s, f = 13.2036. Structure annealed in 16 s, f = 16.6217. Structure annealed in 16 s, f = 11.1759. Structure annealed in 16 s, f = 15.0474. Structure annealed in 16 s, f = 18.4627. Structure annealed in 16 s, f = 19.4874. Structure annealed in 16 s, f = 23.6671. Structure annealed in 16 s, f = 11.6719. Structure annealed in 16 s, f = 13.4385. Structure annealed in 16 s, f = 18.8818. Structure annealed in 16 s, f = 17.6462. Structure annealed in 16 s, f = 13.2637. Structure annealed in 16 s, f = 15.0629. Structure annealed in 16 s, f = 10.5004. Structure annealed in 16 s, f = 14.0474. Structure annealed in 16 s, f = 10.6210. Structure annealed in 16 s, f = 11.3039. Structure annealed in 16 s, f = 15.4127. Structure annealed in 16 s, f = 17.5735. Structure annealed in 16 s, f = 10.7670. Structure annealed in 16 s, f = 14.4906. Structure annealed in 16 s, f = 15.2765. Structure annealed in 16 s, f = 8.65767. Structure annealed in 16 s, f = 13.3179. Structure annealed in 16 s, f = 20.8784. Structure annealed in 16 s, f = 19.8384. Structure annealed in 16 s, f = 19.9782. Structure annealed in 16 s, f = 12.3485. 100 structures finished in 37 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 8.66 83 0.0173 0.47 0 0.0088 0.04 5 9.4 0.79 4 5.1905 42.84 2 9.31 85 0.0203 0.64 0 0.0010 0.01 3 8.8 0.80 2 5.3681 45.38 3 10.42 91 0.0243 0.93 0 0.0048 0.02 4 9.9 0.77 3 5.3526 43.58 4 10.50 101 0.0220 0.95 0 0.0059 0.03 7 11.0 0.78 3 5.4567 46.42 5 10.62 99 0.0236 0.92 0 0.0018 0.01 7 10.7 0.77 3 5.3687 44.09 6 10.67 112 0.0222 0.68 0 0.0020 0.01 7 12.3 0.75 3 5.4926 45.87 7 10.77 104 0.0195 0.64 0 0.0073 0.03 7 10.8 0.67 3 6.2995 58.67 8 10.81 132 0.0224 0.66 0 0.0121 0.06 6 13.1 0.78 4 5.3976 43.23 9 10.84 108 0.0231 0.98 0 0.0086 0.05 6 11.8 0.79 3 5.5006 46.40 10 11.11 118 0.0243 0.94 0 0.0000 0.00 7 11.4 0.80 4 5.4326 44.87 11 11.11 135 0.0232 0.53 0 0.0000 0.00 7 13.4 0.75 3 5.4851 45.19 12 11.18 112 0.0255 0.93 0 0.0053 0.03 7 11.0 0.81 4 5.2288 42.80 13 11.30 83 0.0236 0.91 0 0.0000 0.00 7 11.2 0.76 3 5.7304 46.98 14 11.37 106 0.0271 0.94 0 0.0009 0.00 5 11.1 0.78 3 5.2573 42.24 15 11.61 106 0.0228 0.90 0 0.0037 0.02 8 12.6 0.76 4 5.7605 50.94 16 11.65 112 0.0234 0.63 0 0.0057 0.03 6 12.6 0.73 3 5.9057 50.16 17 11.67 110 0.0245 0.99 0 0.0070 0.04 9 12.5 0.78 4 5.6881 49.30 18 11.90 122 0.0233 0.67 0 0.0032 0.02 9 13.3 0.75 2 5.8491 49.45 19 12.02 124 0.0265 0.92 0 0.0106 0.05 6 13.9 0.81 4 5.3164 43.70 20 12.05 118 0.0291 0.87 0 0.0142 0.05 5 9.9 0.79 3 5.5161 47.29 Ave 10.98 108 0.0234 0.80 0 0.0051 0.03 6 11.5 0.77 3 5.5299 46.47 +/- 0.83 15 0.0026 0.16 0 0.0041 0.02 1 1.4 0.03 1 0.2646 3.76 Min 8.66 83 0.0173 0.47 0 0.0000 0.00 3 8.8 0.67 2 5.1905 42.24 Max 12.05 135 0.0291 0.99 0 0.0142 0.06 9 13.9 0.81 4 6.2995 58.67 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 54 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2354 upper limits, 2354 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 2.1213 20 ******************** swapped 13 ILE HG12 HG13 1.9259 20 -------------------- as input 14 LEU HB2 HB3 1.5294 20 -------------------- as input 14 LEU QD1 QD2 22.8770 20 ******************** swapped 15 ILE HG12 HG13 2.0623 20 ******************** swapped 19 GLU HB2 HB3 1.8794 20 -------------------- as input 19 GLU HG2 HG3 3.3944 20 ******************** swapped 20 PHE HB2 HB3 1.1894 20 -------------------- as input 21 GLU HB2 HB3 2.5102 20 -------------------- as input 21 GLU HG2 HG3 2.1060 20 ******************** swapped 23 VAL QG1 QG2 32.4504 20 ******************** swapped 25 ASN HD21 HD22 0.3465 20 -------------------- as input 27 LYS HB2 HB3 0.4830 20 -------------------- as input 30 PHE HB2 HB3 0.4613 20 -------------------- as input 32 GLU HB2 HB3 1.7293 20 -------------------- as input 33 GLU HB2 HB3 3.5115 20 -------------------- as input 33 GLU HG2 HG3 0.8565 20 -------------------- as input 36 LYS HB2 HB3 1.4237 20 -------------------- as input 36 LYS HG2 HG3 5.4408 20 -------------------- as input 36 LYS HD2 HD3 2.1377 20 ******************** swapped 38 ARG HB2 HB3 1.4934 20 -------------------- as input 38 ARG HG2 HG3 1.6322 20 -------------------- as input 39 TYR HB2 HB3 1.4591 20 -------------------- as input 42 ILE HG12 HG13 2.6980 20 -------------------- as input 48 TYR HB2 HB3 2.6113 20 -------------------- as input 51 GLY HA2 HA3 0.9191 20 -------------------- as input 62 GLY HA2 HA3 3.6107 20 -------------------- as input 67 GLN HB2 HB3 0.2028 20 -------------------- as input 82 GLU HB2 HB3 0.8861 20 -------------------- as input 84 ILE HG12 HG13 2.6930 20 ******************** swapped 85 TYR HB2 HB3 0.4795 20 ******************** swapped 86 GLU HB2 HB3 1.2685 20 -------------------- as input 86 GLU HG2 HG3 2.1087 20 ******************** swapped 94 TYR HB2 HB3 2.0530 20 ******************** swapped 95 PHE HB2 HB3 1.1770 20 -------------------- as input 96 VAL QG1 QG2 35.1737 20 -------------------- as input 98 LYS HB2 HB3 0.7110 20 -------------------- as input 98 LYS HG2 HG3 0.8519 20 ******************** swapped 98 LYS HD2 HD3 0.5683 20 ******************** swapped 100 ILE HG12 HG13 0.5894 20 -------------------- as input 40 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 40 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2398 Distance restraint file "final.upl" written, 2395 upper limits, 2395 assignments. Distance bounds: All : 2398 100.0% Intraresidue, |i-j|=0 : 526 21.9% Sequential, |i-j|=1 : 560 23.4% Short-range, |i-j|<=1 : 1086 45.3% Medium-range, 1<|i-j|<5: 405 16.9% Long-range, |i-j|>=5 : 907 37.8% Limit -2.99 A : 140 5.8% Limit 3.00-3.99 A : 697 29.1% Limit 4.00-4.99 A : 784 32.7% Limit 5.00-5.99 A : 518 21.6% Limit 6.00- A : 259 10.8% Restraints for hydrogen bond H LYS 36 - O GLU 32 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 9.03813. Structure annealed in 17 s, f = 7.56372. Structure annealed in 17 s, f = 8.64234. Structure annealed in 16 s, f = 8.97892. Structure annealed in 16 s, f = 8.01437. Structure annealed in 16 s, f = 8.36544. Structure annealed in 16 s, f = 10.6279. Structure annealed in 16 s, f = 9.10916. Structure annealed in 16 s, f = 8.26273. Structure annealed in 17 s, f = 8.76153. Structure annealed in 17 s, f = 9.77988. Structure annealed in 17 s, f = 9.87485. Structure annealed in 16 s, f = 7.89676. Structure annealed in 17 s, f = 9.38186. Structure annealed in 17 s, f = 20.6350. Structure annealed in 16 s, f = 8.71480. Structure annealed in 17 s, f = 8.91650. Structure annealed in 17 s, f = 35.5599. Structure annealed in 17 s, f = 6.06964. Structure annealed in 16 s, f = 7.91604. Structure annealed in 17 s, f = 9.65137. Structure annealed in 17 s, f = 13.0778. Structure annealed in 16 s, f = 8.01352. Structure annealed in 16 s, f = 8.68013. Structure annealed in 17 s, f = 8.41528. Structure annealed in 17 s, f = 7.91471. Structure annealed in 16 s, f = 7.97655. Structure annealed in 16 s, f = 8.44686. Structure annealed in 17 s, f = 9.94295. Structure annealed in 17 s, f = 7.98347. Structure annealed in 17 s, f = 8.70697. Structure annealed in 16 s, f = 5.93656. Structure annealed in 17 s, f = 8.19958. Structure annealed in 17 s, f = 9.64800. Structure annealed in 17 s, f = 46.3891. Structure annealed in 17 s, f = 12.0355. Structure annealed in 17 s, f = 10.2287. Structure annealed in 16 s, f = 9.27555. Structure annealed in 16 s, f = 7.94963. Structure annealed in 17 s, f = 7.68100. Structure annealed in 17 s, f = 8.46319. Structure annealed in 17 s, f = 33.2951. Structure annealed in 16 s, f = 9.41487. Structure annealed in 17 s, f = 8.67178. Structure annealed in 17 s, f = 9.43696. Structure annealed in 16 s, f = 7.53481. Structure annealed in 16 s, f = 7.34276. Structure annealed in 17 s, f = 6.55861. Structure annealed in 17 s, f = 14.3707. Structure annealed in 17 s, f = 35.5294. Structure annealed in 17 s, f = 8.06550. Structure annealed in 17 s, f = 7.37457. Structure annealed in 17 s, f = 9.12372. Structure annealed in 17 s, f = 7.93849. Structure annealed in 16 s, f = 9.17209. Structure annealed in 16 s, f = 7.26728. Structure annealed in 17 s, f = 7.94456. Structure annealed in 16 s, f = 8.38481. Structure annealed in 17 s, f = 10.2115. Structure annealed in 17 s, f = 8.19223. Structure annealed in 16 s, f = 7.60380. Structure annealed in 17 s, f = 9.37787. Structure annealed in 17 s, f = 8.19572. Structure annealed in 16 s, f = 18.8606. Structure annealed in 16 s, f = 6.56315. Structure annealed in 17 s, f = 10.5722. Structure annealed in 16 s, f = 7.99229. Structure annealed in 16 s, f = 8.79697. Structure annealed in 17 s, f = 16.3002. Structure annealed in 16 s, f = 9.19391. Structure annealed in 16 s, f = 8.86699. Structure annealed in 16 s, f = 7.97659. Structure annealed in 17 s, f = 8.24334. Structure annealed in 16 s, f = 8.63791. Structure annealed in 17 s, f = 8.45915. Structure annealed in 17 s, f = 8.53987. Structure annealed in 16 s, f = 9.70952. Structure annealed in 16 s, f = 8.96861. Structure annealed in 17 s, f = 8.00253. Structure annealed in 16 s, f = 10.1834. 100 structures finished in 38 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 5.94 84 0.0136 0.57 0 0.0081 0.04 1 7.3 0.22 2 4.9640 35.89 2 6.07 97 0.0139 0.56 0 0.0133 0.06 2 7.4 0.24 3 4.9194 35.26 3 6.14 92 0.0144 0.57 0 0.0056 0.02 0 7.5 0.16 2 4.9512 35.71 4 6.56 90 0.0131 0.48 0 0.0017 0.01 2 7.3 0.21 2 5.3143 38.69 5 6.56 92 0.0158 0.61 0 0.0047 0.03 1 7.2 0.26 2 4.9820 36.08 6 7.27 73 0.0129 0.49 0 0.0040 0.02 3 6.7 0.79 3 4.9616 38.86 7 7.34 75 0.0129 0.48 0 0.0103 0.05 2 7.1 0.78 4 5.0545 40.08 8 7.37 113 0.0181 0.60 0 0.0109 0.05 1 8.9 0.24 2 4.9356 36.86 9 7.53 75 0.0136 0.64 0 0.0080 0.04 3 6.5 0.79 3 5.1035 40.87 10 7.56 74 0.0140 0.46 0 0.0074 0.04 2 7.6 0.78 4 5.0063 40.27 11 7.60 72 0.0127 0.54 0 0.0057 0.03 3 7.2 0.80 3 5.1882 43.14 12 7.67 77 0.0137 0.46 0 0.0056 0.02 4 8.4 0.81 4 4.8774 38.54 13 7.68 75 0.0130 0.52 0 0.0055 0.03 3 7.2 0.82 3 5.1406 42.75 14 7.77 89 0.0187 0.88 0 0.0069 0.04 3 8.0 0.27 3 5.1141 37.08 15 7.82 80 0.0130 0.50 0 0.0036 0.02 3 7.8 0.81 4 5.1634 43.50 16 7.90 72 0.0142 0.64 0 0.0108 0.05 3 7.7 0.79 3 5.0938 41.70 17 7.91 82 0.0142 0.50 0 0.0120 0.06 4 8.7 0.81 4 4.9227 39.08 18 7.92 87 0.0140 0.47 0 0.0068 0.03 4 9.2 0.80 4 4.9925 39.22 19 7.94 85 0.0126 0.48 0 0.0004 0.00 4 8.2 0.80 4 5.1873 43.21 20 7.94 83 0.0141 0.55 0 0.0110 0.06 3 8.4 0.77 4 5.1651 42.02 Ave 7.33 83 0.0141 0.55 0 0.0071 0.03 3 7.7 0.60 3 5.0519 39.44 +/- 0.66 10 0.0016 0.10 0 0.0034 0.02 1 0.7 0.27 1 0.1144 2.64 Min 5.94 72 0.0126 0.46 0 0.0004 0.00 0 6.5 0.16 2 4.8774 35.26 Max 7.94 113 0.0187 0.88 0 0.0133 0.06 4 9.2 0.82 4 5.3143 43.50 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 66 33 1 0 2 74 25 1 0 3 68 31 1 0 4 74 25 1 0 5 72 26 2 0 6 74 25 0 1 (ASP 47) 7 70 29 0 1 (ASP 47) 8 68 30 2 0 9 72 27 0 1 (ASP 47) 10 77 22 0 1 (ASP 47) 11 70 29 0 1 (ASP 47) 12 75 24 0 1 (ASP 47) 13 71 27 1 1 (ASP 47) 14 66 33 1 0 15 66 32 1 1 (ASP 47) 16 70 29 0 1 (ASP 47) 17 69 30 0 1 (ASP 47) 18 69 29 1 1 (ASP 47) 19 67 32 0 1 (ASP 47) 20 72 26 1 1 (ASP 47) all 70.5% 28.2% 0.7% 0.7% Postscript file "rama.ps" written. Computation time for final structure calculation: 49 s Total computation time: 160 s *** ERROR: Illegal command "~". ======================= Check ======================== ------------------------------------------------------------ Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Residue missing shifts MET 1 H HA QB QG QE ILE 2 H HA HB QG2 QG1 QD1 GLY 3 H QA MET 4 H HA QB QG QE SER 5 H HA QB GLU 6 H HA QB QG LYS 7 H HA QB QG QD QE ARG 8 H HA QB QG QD GLY 9 H QA GLU 10 H GLN 16 H HG3 ASN 17 H HIS 24 HE1 ASN 25 H GLU 32 H ASP 41 H ILE 42 H LYS 45 H TYR 55 H GLY 56 H PHE 64 HZ ASN 68 HB2 GLN 69 H HA QB QG LYS 70 H HA QB QG QD QE ALA 71 H HA QB THR 72 H HA PHE 73 H GLU 74 H HB3 HG2 THR 75 H LYS 76 H ASN 89 H HA QB PHE 90 H GLY 91 H QA CYSS 92 H PHE 95 HZ ARG 101 H HA QB QG QD LYS 102 H HA QB QG QD QE LEU 103 H GLU 104 H HG3 HIS 105 H HA QB HD2 HE1 HIS 106 H HA QB HD2 HE1 HIS 107 H HA QB HD2 HE1 HIS 108 H HA QB HD2 HE1 HIS 109 H HA QB HD2 HE1 HIS 110 H HA QB HD2 HE1 125 missing chemical shifts, completeness 79.7%. ------------------------------------------------------------ Peak list : nnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atom Shift Dev Mean +/- Minimum Maximum CB GLN 16 66.460 17.28 29.31 2.15 24.62 35.80 CG GLN 16 73.960 36.49 33.46 1.11 30.10 36.60 H SER 40 5.732 4.11 8.36 0.64 6.37 10.52 HG2 LYS 45 0.116 4.22 1.34 0.29 0.14 3.02 CE1 TYR 55 81.718 32.08 117.33 1.11 114.30 119.80 HE2 LYS 61 1.836 4.88 2.91 0.22 1.31 3.23 H ASP 65 10.950 4.06 8.39 0.63 6.39 10.04 CG2 THR 72 61.460 27.53 21.27 1.46 17.50 25.70 HB3 LYS 76 0.456 5.43 1.76 0.24 0.78 2.30 CG GLU 104 73.960 25.09 35.57 1.53 29.80 39.20 10 shifts outside expected range. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 723 0.000 0.000 0.080 0.004 2 0.030 2 1231 0.000 0.000 0.002 0.000 0 0.020 3 1231 0.000 0.000 0.000 0.000 0 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 0.080 2 1 shift with spread larger than tolerance. Peak Dim Deviation Atom Residue 6329 1 0.080 HB3 TYR 46 6335 1 0.080 HB3 TYR 46 2 deviations larger than tolerance. ------------------------------------------------------------ Peak list : cnoeabs.peaks Proton list: noec Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 2637 0.000 0.000 1.047 0.021 5 0.030 2 4973 0.000 0.000 0.080 0.003 13 0.020 3 4973 0.000 0.003 43.696 1.886 12 0.500 Atom Residue Shift Median Deviation Peaks HB3 TYR 46 3.520 3.600 1.047 12 CE1 TYR 55 81.718 118.132 43.696 11 CE1 TYR 94 118.056 118.112 13.658 27 CB CG CB-CG Ptrans Pcis Result Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle5.upl" read, 2511 upper limits, 3248 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 4880 upper limits added, 100/237 at lower/upper bound, average 4.34 A. 1813 duplicate distance restraints deleted. 746 distance restraints deleted. Distance restraint file "cycle6.upl" written, 2321 upper limits, 2845 assignments. Distance bounds: All : 2321 100.0% Intraresidue, |i-j|=0 : 492 21.2% Sequential, |i-j|=1 : 574 24.7% Short-range, |i-j|<=1 : 1066 45.9% Medium-range, 1<|i-j|<5: 393 16.9% Long-range, |i-j|>=5 : 862 37.1% Limit -2.99 A : 138 5.9% Limit 3.00-3.99 A : 707 30.5% Limit 4.00-4.99 A : 770 33.2% Limit 5.00-5.99 A : 526 22.7% Limit 6.00- A : 180 7.8% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H GLY 29 - O PHE 26 added. Restraints for hydrogen bond H GLY 51 - O PHE 95 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 11.4831. Structure annealed in 17 s, f = 4.82437. Structure annealed in 17 s, f = 21.1765. Structure annealed in 17 s, f = 21.2000. Structure annealed in 18 s, f = 10.6495. Structure annealed in 17 s, f = 2.47335. Structure annealed in 17 s, f = 21.4430. Structure annealed in 17 s, f = 15.6062. Structure annealed in 17 s, f = 12.7285. Structure annealed in 17 s, f = 25.0655. Structure annealed in 17 s, f = 4.19917. Structure annealed in 17 s, f = 3.03234. Structure annealed in 17 s, f = 26.2809. Structure annealed in 17 s, f = 43.6827. Structure annealed in 17 s, f = 16.7602. Structure annealed in 17 s, f = 10.2234. Structure annealed in 17 s, f = 3.97532. Structure annealed in 17 s, f = 11.4769. Structure annealed in 17 s, f = 6.87870. Structure annealed in 17 s, f = 17.9737. Structure annealed in 17 s, f = 2.43022. Structure annealed in 17 s, f = 11.1454. Structure annealed in 17 s, f = 23.8108. Structure annealed in 17 s, f = 105.583. Structure annealed in 17 s, f = 74.2924. Structure annealed in 17 s, f = 7.15871. Structure annealed in 17 s, f = 1.65249. Structure annealed in 17 s, f = 14.6843. Structure annealed in 17 s, f = 16.4071. Structure annealed in 17 s, f = 10.0258. Structure annealed in 17 s, f = 15.8051. Structure annealed in 17 s, f = 22.3642. Structure annealed in 17 s, f = 28.9589. Structure annealed in 17 s, f = 2.95505. Structure annealed in 17 s, f = 17.0894. Structure annealed in 17 s, f = 18.1139. Structure annealed in 17 s, f = 14.5022. Structure annealed in 17 s, f = 32.7928. Structure annealed in 17 s, f = 11.3319. Structure annealed in 19 s, f = 753.643. Structure annealed in 17 s, f = 24.1470. Structure annealed in 17 s, f = 24.4268. Structure annealed in 17 s, f = 48.7087. Structure annealed in 17 s, f = 2.93891. Structure annealed in 17 s, f = 19.9915. Structure annealed in 17 s, f = 14.8426. Structure annealed in 17 s, f = 11.6607. Structure annealed in 17 s, f = 20.0255. Structure annealed in 17 s, f = 18.9598. Structure annealed in 17 s, f = 15.4031. Structure annealed in 17 s, f = 4.50377. Structure annealed in 17 s, f = 13.2824. Structure annealed in 17 s, f = 27.8221. Structure annealed in 17 s, f = 11.4205. Structure annealed in 17 s, f = 12.9295. Structure annealed in 17 s, f = 2.91817. Structure annealed in 17 s, f = 11.1655. Structure annealed in 17 s, f = 11.9481. Structure annealed in 17 s, f = 14.8814. Structure annealed in 17 s, f = 3.12806. Structure annealed in 17 s, f = 13.5006. Structure annealed in 17 s, f = 6.32140. Structure annealed in 17 s, f = 12.2533. Structure annealed in 17 s, f = 12.4319. Structure annealed in 17 s, f = 6.70952. Structure annealed in 17 s, f = 2.75816. Structure annealed in 17 s, f = 13.7921. Structure annealed in 17 s, f = 6.62065. Structure annealed in 17 s, f = 12.7620. Structure annealed in 17 s, f = 22.9788. Structure annealed in 17 s, f = 18.6213. Structure annealed in 17 s, f = 3.42786. Structure annealed in 17 s, f = 8.38623. Structure annealed in 17 s, f = 10.6065. Structure annealed in 18 s, f = 4.24393. Structure annealed in 17 s, f = 21.3229. Structure annealed in 17 s, f = 12.0908. Structure annealed in 17 s, f = 23.1752. Structure annealed in 18 s, f = 292.520. Structure annealed in 17 s, f = 1.99358. Structure annealed in 17 s, f = 12.0800. Structure annealed in 17 s, f = 11.1470. Structure annealed in 17 s, f = 7.66291. Structure annealed in 17 s, f = 10.4687. Structure annealed in 17 s, f = 8.21555. Structure annealed in 17 s, f = 9.18808. Structure annealed in 17 s, f = 33.6078. Structure annealed in 17 s, f = 15.5823. Structure annealed in 17 s, f = 8.67260. Structure annealed in 17 s, f = 5.05506. Structure annealed in 17 s, f = 9.57576. Structure annealed in 19 s, f = 840.515. Structure annealed in 17 s, f = 48.5288. Structure annealed in 17 s, f = 9.06505. Structure annealed in 17 s, f = 11.8676. Structure annealed in 17 s, f = 8.87151. 100 structures finished in 42 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.65 31 0.0144 0.84 0 0.0000 0.00 0 2.6 0.15 0 0.1787 1.35 2 1.99 36 0.0148 0.85 0 0.0000 0.00 0 3.9 0.18 0 0.1928 1.61 3 2.43 90 0.0138 0.51 0 0.0034 0.02 1 7.6 0.21 0 0.5040 3.51 4 2.47 65 0.0146 0.86 0 0.0087 0.05 2 6.6 0.22 0 0.3115 1.62 5 2.76 83 0.0163 0.85 0 0.0000 0.00 2 5.8 0.33 0 0.2313 1.62 6 2.92 85 0.0151 0.68 0 0.0000 0.00 2 7.5 0.31 2 0.8791 6.08 7 2.94 78 0.0150 0.66 0 0.0011 0.01 3 6.9 0.31 2 0.8664 5.56 8 2.96 68 0.0143 0.56 0 0.0094 0.05 4 7.2 0.33 0 0.2746 1.89 9 3.03 74 0.0179 0.79 0 0.0000 0.00 0 6.3 0.19 0 0.1420 0.99 10 3.13 87 0.0185 0.80 0 0.0061 0.03 1 6.7 0.21 0 0.1536 0.74 11 3.43 101 0.0161 0.52 0 0.0106 0.06 6 8.0 0.32 0 0.3665 2.07 12 3.98 68 0.0186 0.81 0 0.0028 0.01 4 8.1 0.33 0 0.5201 4.44 13 4.20 114 0.0191 0.67 0 0.0122 0.07 6 9.1 0.33 0 0.2100 0.98 14 4.24 111 0.0209 0.86 0 0.0051 0.02 2 8.2 0.23 1 0.7758 5.74 15 4.50 109 0.0206 0.73 0 0.0037 0.02 3 9.2 0.32 1 0.6618 5.47 16 4.82 100 0.0228 0.82 0 0.0030 0.02 1 8.1 0.25 0 0.6433 4.66 17 5.06 115 0.0224 0.95 0 0.0092 0.05 2 9.2 0.38 0 0.6011 3.61 18 6.32 107 0.0245 0.89 0 0.0117 0.07 7 10.3 0.33 1 0.6945 5.91 19 6.62 99 0.0235 1.01 0 0.0013 0.01 9 10.8 0.47 2 1.0502 6.97 20 6.71 116 0.0246 0.77 0 0.0048 0.02 6 12.3 0.33 0 0.7009 2.88 Ave 3.81 87 0.0184 0.77 0 0.0047 0.02 3 7.7 0.29 0 0.4979 3.39 +/- 1.45 24 0.0036 0.13 0 0.0042 0.02 2 2.2 0.08 1 0.2737 2.00 Min 1.65 31 0.0138 0.51 0 0.0000 0.00 0 2.6 0.15 0 0.1420 0.74 Max 6.71 116 0.0246 1.01 0 0.0122 0.07 9 12.3 0.47 2 1.0502 6.97 Cut 0.02 0.20 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 58 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, 110 residues. Restraints for 1 disulphide bridges added. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. 1238 of 1238 peaks, 1238 of 1238 assignments selected. Volume of 1238 peaks set. Calibration constant for peak list 1: 5.06E+06 Upper limit set for 1238 peaks. Distance bounds: All : 1238 100.0% Intraresidue, |i-j|=0 : 352 28.4% Sequential, |i-j|=1 : 371 30.0% Short-range, |i-j|<=1 : 723 58.4% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 0 0.0% Limit -2.99 A : 100 8.1% Limit 3.00-3.99 A : 475 38.4% Limit 4.00-4.99 A : 446 36.0% Limit 5.00-5.99 A : 151 12.2% Limit 6.00- A : 66 5.3% Chemical shift list "noec.prot" read, 880 chemical shifts. *** WARNING: Inconsistent heavy atom assignment for peak 10758. Peak list "cnoeabs.peaks" read, 5020 peaks, 2637 assignments. 5020 of 6258 peaks, 5020 of 6258 assignments selected. Volume of 5020 peaks set. Calibration constant for peak list 2: 6.16E+06 Upper limit set for 5020 peaks. Distance bounds: All : 5020 100.0% Intraresidue, |i-j|=0 : 2392 47.6% Sequential, |i-j|=1 : 244 4.9% Short-range, |i-j|<=1 : 2636 52.5% Medium-range, 1<|i-j|<5: 0 0.0% Long-range, |i-j|>=5 : 1 0.0% Limit -2.99 A : 881 17.5% Limit 3.00-3.99 A : 1719 34.2% Limit 4.00-4.99 A : 1496 29.8% Limit 5.00-5.99 A : 581 11.6% Limit 6.00- A : 343 6.8% 6258 of 6258 peaks, 6258 of 6258 assignments selected. 0 of 6258 peaks, 0 of 6258 assignments selected. Assignment of 6258 peaks deleted. 6258 of 6258 peaks, 6258 of 6258 assignments selected. Distance restraint file "cycle6.upl" read, 2321 upper limits, 2845 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance restraint file "cycle0.upl" read, 6648 upper limits, 6648 assignments. 1238 of 6258 peaks, 1411 of 7857 assignments selected. Peak list "nnoeabs-cycle7.peaks" written, 1238 peaks, 1278 assignments. Peak list "nnoeabs-cycle7-ref.peaks" written, 1238 peaks, 722 assignments. 5020 of 6258 peaks, 6446 of 7857 assignments selected. Peak list "cnoeabs-cycle7.peaks" written, 5020 peaks, 5839 assignments. Peak list "cnoeabs-cycle7-ref.peaks" written, 5020 peaks, 2637 assignments. 4879 upper limits added, 100/240 at lower/upper bound, average 4.34 A. 1806 duplicate distance restraints deleted. 633 ambiguous distance restraints replaced by 1039 unambiguous ones. 1110 distance restraints deleted. Distance restraint file "cycle7.upl" written, 2369 upper limits, 2369 assignments. Distance bounds: All : 2369 100.0% Intraresidue, |i-j|=0 : 494 20.9% Sequential, |i-j|=1 : 573 24.2% Short-range, |i-j|<=1 : 1067 45.0% Medium-range, 1<|i-j|<5: 406 17.1% Long-range, |i-j|>=5 : 896 37.8% Limit -2.99 A : 135 5.7% Limit 3.00-3.99 A : 639 27.0% Limit 4.00-4.99 A : 764 32.2% Limit 5.00-5.99 A : 542 22.9% Limit 6.00- A : 289 12.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Restraints for hydrogen bond H ILE 84 - O LEU 80 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 16 s, f = 6.72440. Structure annealed in 17 s, f = 11.3578. Structure annealed in 16 s, f = 4.19473. Structure annealed in 16 s, f = 9.94330. Structure annealed in 16 s, f = 5.34084. Structure annealed in 19 s, f = 852.497. Structure annealed in 16 s, f = 5.30190. Structure annealed in 16 s, f = 5.31806. Structure annealed in 16 s, f = 17.2833. Structure annealed in 16 s, f = 7.35441. Structure annealed in 16 s, f = 8.55981. Structure annealed in 16 s, f = 7.47497. Structure annealed in 16 s, f = 4.68194. Structure annealed in 16 s, f = 9.00920. Structure annealed in 16 s, f = 13.5487. Structure annealed in 16 s, f = 9.09922. Structure annealed in 16 s, f = 9.58102. Structure annealed in 16 s, f = 11.9344. Structure annealed in 16 s, f = 22.6886. Structure annealed in 16 s, f = 3.62562. Structure annealed in 16 s, f = 13.7271. Structure annealed in 16 s, f = 5.99904. Structure annealed in 16 s, f = 8.43751. Structure annealed in 16 s, f = 4.97080. Structure annealed in 16 s, f = 9.06836. Structure annealed in 16 s, f = 6.33566. Structure annealed in 16 s, f = 11.4640. Structure annealed in 16 s, f = 7.27681. Structure annealed in 16 s, f = 4.99547. Structure annealed in 16 s, f = 7.64764. Structure annealed in 16 s, f = 10.7952. Structure annealed in 16 s, f = 11.4567. Structure annealed in 16 s, f = 6.47914. Structure annealed in 16 s, f = 17.7512. Structure annealed in 16 s, f = 16.3066. Structure annealed in 16 s, f = 3.93028. Structure annealed in 16 s, f = 2.37306. Structure annealed in 16 s, f = 12.0407. Structure annealed in 16 s, f = 12.6509. Structure annealed in 16 s, f = 10.3550. Structure annealed in 16 s, f = 14.2864. Structure annealed in 16 s, f = 34.4069. Structure annealed in 16 s, f = 16.6704. Structure annealed in 16 s, f = 10.5663. Structure annealed in 16 s, f = 7.28761. Structure annealed in 16 s, f = 13.5332. Structure annealed in 16 s, f = 7.35775. Structure annealed in 16 s, f = 2.08884. Structure annealed in 16 s, f = 6.41302. Structure annealed in 16 s, f = 8.08255. Structure annealed in 16 s, f = 7.35934. Structure annealed in 16 s, f = 10.3847. Structure annealed in 16 s, f = 4.55968. Structure annealed in 16 s, f = 9.17974. Structure annealed in 16 s, f = 7.05057. Structure annealed in 16 s, f = 4.86566. Structure annealed in 16 s, f = 10.3379. Structure annealed in 16 s, f = 7.54991. Structure annealed in 16 s, f = 7.47715. Structure annealed in 16 s, f = 5.27391. Structure annealed in 16 s, f = 6.30551. Structure annealed in 16 s, f = 12.2350. Structure annealed in 16 s, f = 8.35055. Structure annealed in 16 s, f = 2.46371. Structure annealed in 16 s, f = 6.49552. Structure annealed in 16 s, f = 18.3945. Structure annealed in 16 s, f = 22.1972. Structure annealed in 16 s, f = 9.11095. Structure annealed in 16 s, f = 6.39024. Structure annealed in 16 s, f = 5.66511. Structure annealed in 16 s, f = 5.06344. Structure annealed in 16 s, f = 3.52599. Structure annealed in 16 s, f = 1.93551. Structure annealed in 16 s, f = 3.21524. Structure annealed in 16 s, f = 9.38191. Structure annealed in 16 s, f = 2.59406. Structure annealed in 16 s, f = 37.6853. Structure annealed in 16 s, f = 18.2326. Structure annealed in 16 s, f = 4.86929. Structure annealed in 16 s, f = 9.12142. Structure annealed in 16 s, f = 7.91902. Structure annealed in 16 s, f = 4.30267. Structure annealed in 16 s, f = 4.82926. Structure annealed in 16 s, f = 6.13043. Structure annealed in 16 s, f = 12.8186. Structure annealed in 16 s, f = 8.25642. Structure annealed in 16 s, f = 10.3708. Structure annealed in 16 s, f = 7.08863. Structure annealed in 16 s, f = 9.80406. Structure annealed in 16 s, f = 14.0822. Structure annealed in 16 s, f = 8.26259. Structure annealed in 16 s, f = 3.01028. Structure annealed in 16 s, f = 10.1130. Structure annealed in 19 s, f = 893.745. Structure annealed in 16 s, f = 6.68973. Structure annealed in 16 s, f = 9.77741. Structure annealed in 16 s, f = 30.6536. 100 structures finished in 41 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 1.94 67 0.0094 0.36 0 0.0015 0.01 4 6.9 0.33 0 0.2497 1.66 2 2.09 48 0.0141 0.60 0 0.0022 0.01 2 5.7 0.33 0 0.1500 1.17 3 2.37 45 0.0149 0.95 0 0.0001 0.00 4 5.7 0.33 0 0.1014 0.59 4 2.46 71 0.0112 0.41 0 0.0070 0.03 6 8.4 0.33 0 0.4200 3.16 5 2.59 39 0.0194 0.94 0 0.0002 0.00 1 3.7 0.24 0 0.2449 2.04 6 3.01 64 0.0210 0.66 0 0.0014 0.01 0 4.9 0.19 0 0.1785 1.00 7 3.22 64 0.0189 0.91 0 0.0018 0.01 4 6.7 0.33 0 0.1122 0.50 8 3.53 73 0.0207 0.93 0 0.0033 0.02 3 6.7 0.26 0 0.3661 2.34 9 3.63 80 0.0181 0.90 0 0.0007 0.00 6 8.4 0.33 0 0.2232 1.35 10 3.93 88 0.0231 0.95 0 0.0027 0.01 1 7.2 0.20 0 0.3406 1.85 11 4.19 83 0.0216 0.69 0 0.0019 0.01 3 8.3 0.28 0 0.2735 1.59 12 4.30 54 0.0245 0.91 0 0.0017 0.01 4 5.6 0.25 0 0.4430 3.97 13 4.56 92 0.0238 0.75 0 0.0015 0.01 2 8.2 0.25 0 0.3339 2.03 14 4.68 88 0.0260 0.92 0 0.0000 0.00 1 6.2 0.26 0 0.4083 2.38 15 4.83 97 0.0266 0.75 0 0.0004 0.00 0 7.3 0.16 0 0.3729 2.34 16 4.87 88 0.0248 0.72 0 0.0110 0.06 3 8.5 0.33 0 0.4036 2.39 17 4.87 99 0.0230 0.93 0 0.0071 0.04 5 9.9 0.33 0 0.5747 2.50 18 4.97 90 0.0246 0.74 0 0.0098 0.05 5 8.1 0.33 0 0.5113 4.03 19 5.00 90 0.0233 0.95 0 0.0077 0.04 5 9.7 0.34 0 0.3343 2.08 20 5.06 98 0.0261 0.64 0 0.0088 0.05 2 8.0 0.33 0 0.2302 1.50 Ave 3.80 76 0.0207 0.78 0 0.0035 0.02 3 7.2 0.29 0 0.3136 2.02 +/- 1.06 18 0.0049 0.18 0 0.0035 0.02 2 1.5 0.05 0 0.1258 0.92 Min 1.94 39 0.0094 0.36 0 0.0000 0.00 0 3.7 0.16 0 0.1014 0.50 Max 5.06 99 0.0266 0.95 0 0.0110 0.06 6 9.9 0.34 0 0.5747 4.03 Cut 0.02 0.20 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 57 s =================== Final structure calculation =================== Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Sequence file "./noe.seq" read, 110 residues. Restraints for 1 disulphide bridges added. PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance restraint file "cycle7.upl" read, 2369 upper limits, 2369 assignments. Chemical shift list "noec.prot" read, 880 chemical shifts. Peak list "nnoeabs.peaks" read, 1238 peaks, 723 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 11 ILE HG12 HG13 2.6001 20 ******************** swapped 13 ILE HG12 HG13 1.7734 20 -------------------- as input 14 LEU HB2 HB3 0.6035 20 -------------------- as input 15 ILE HG12 HG13 0.4568 20 ******************** swapped 19 GLU HB2 HB3 0.7719 20 -------------------- as input 19 GLU HG2 HG3 1.9475 20 ******************** swapped 20 PHE HB2 HB3 0.6764 20 -------------------- as input 21 GLU HB2 HB3 2.8825 20 -------------------- as input 21 GLU HG2 HG3 1.2925 20 ******************** swapped 22 LEU HB2 HB3 0.3122 20 -------------------- as input 23 VAL QG1 QG2 31.5936 20 ******************** swapped 25 ASN HD21 HD22 0.7383 20 -------------------- as input 26 PHE HB2 HB3 0.2072 20 -------------------- as input 27 LYS HB2 HB3 0.2507 20 -------------------- as input 30 PHE HB2 HB3 0.3382 20 -------------------- as input 32 GLU HB2 HB3 2.0373 20 -------------------- as input 33 GLU HB2 HB3 3.3977 20 -------------------- as input 33 GLU HG2 HG3 0.8942 20 -------------------- as input 36 LYS HB2 HB3 1.9615 20 -------------------- as input 36 LYS HG2 HG3 5.8711 20 -------------------- as input 36 LYS HD2 HD3 2.4447 20 ******************** swapped 38 ARG HB2 HB3 1.1551 20 -------------------- as input 38 ARG HG2 HG3 2.1541 20 -------------------- as input 39 TYR HB2 HB3 0.5643 20 -------------------- as input 42 ILE HG12 HG13 2.1650 20 -------------------- as input 48 TYR HB2 HB3 1.7588 20 -------------------- as input 51 GLY HA2 HA3 0.5554 20 -------------------- as input 62 GLY HA2 HA3 0.8549 20 -------------------- as input 82 GLU HB2 HB3 0.6739 20 -------------------- as input 84 ILE HG12 HG13 2.5600 20 ******************** swapped 85 TYR HB2 HB3 1.6367 20 ******************** swapped 86 GLU HB2 HB3 1.4924 20 -------------------- as input 86 GLU HG2 HG3 1.7283 20 ******************** swapped 94 TYR HB2 HB3 1.3208 20 ******************** swapped 95 PHE HB2 HB3 0.6261 20 -------------------- as input 96 VAL QG1 QG2 38.3128 20 -------------------- as input 98 LYS HB2 HB3 1.2083 20 -------------------- as input 98 LYS HG2 HG3 0.3152 20 ******************** swapped 98 LYS HD2 HD3 0.3222 20 ******************** swapped 100 ILE HG12 HG13 0.3677 20 -------------------- as input 40 stereo pairs assigned. Chemical shift list "noec-final.prot" written, 880 chemical shifts. Macro file "finalstereo.cya" written, 40 stereospecific assignments. Too restrictive distance restraints: limit dmin dmax Upper QD PHE 90 - HZ PHE 90 3.88 4.26 4.26 Upper QD PHE 26 - HZ PHE 26 3.94 4.26 4.26 Number of modified restraints: 2425 Distance restraint file "final.upl" written, 2422 upper limits, 2422 assignments. Distance bounds: All : 2425 100.0% Intraresidue, |i-j|=0 : 535 22.1% Sequential, |i-j|=1 : 574 23.7% Short-range, |i-j|<=1 : 1109 45.7% Medium-range, 1<|i-j|<5: 412 17.0% Long-range, |i-j|>=5 : 904 37.3% Limit -2.99 A : 147 6.1% Limit 3.00-3.99 A : 698 28.8% Limit 4.00-4.99 A : 802 33.1% Limit 5.00-5.99 A : 530 21.9% Limit 6.00- A : 248 10.2% Library file "/farm/software/cyana-3.0-mpi/lib/cyana.lib" read, 38 residue types. Angle restraint file "talos3.aco" read, 98 restraints for 98 angles. Restraints for hydrogen bond H ILE 100 - O GLU 19 added. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 17 s, f = 1.18541. Structure annealed in 17 s, f = 9.48987. Structure annealed in 17 s, f = 0.750136. Structure annealed in 17 s, f = 1.97504. Structure annealed in 17 s, f = 10.7688. Structure annealed in 16 s, f = 0.766300. Structure annealed in 17 s, f = 1.13776. Structure annealed in 17 s, f = 2.45674. Structure annealed in 16 s, f = 0.748744. Structure annealed in 16 s, f = 0.294417. Structure annealed in 17 s, f = 8.79069. Structure annealed in 17 s, f = 0.251250. Structure annealed in 17 s, f = 2.24100. Structure annealed in 17 s, f = 0.470095. Structure annealed in 17 s, f = 8.75781. Structure annealed in 16 s, f = 0.484772. Structure annealed in 16 s, f = 0.831543. Structure annealed in 16 s, f = 0.775409. Structure annealed in 17 s, f = 0.842589. Structure annealed in 16 s, f = 1.31238. Structure annealed in 19 s, f = 956.027. Structure annealed in 16 s, f = 0.964830. Structure annealed in 17 s, f = 8.31732. Structure annealed in 17 s, f = 21.5507. Structure annealed in 17 s, f = 1.52218. Structure annealed in 17 s, f = 1.12367. Structure annealed in 16 s, f = 0.363042. Structure annealed in 16 s, f = 1.38974. Structure annealed in 16 s, f = 0.613765. Structure annealed in 16 s, f = 2.04436. Structure annealed in 17 s, f = 87.6477. Structure annealed in 16 s, f = 1.42428. Structure annealed in 16 s, f = 1.01428. Structure annealed in 17 s, f = 8.93425. Structure annealed in 16 s, f = 1.40687. Structure annealed in 16 s, f = 1.74224. Structure annealed in 17 s, f = 0.502392. Structure annealed in 17 s, f = 1.71993. Structure annealed in 17 s, f = 3.15475. Structure annealed in 17 s, f = 1.02544. Structure annealed in 16 s, f = 2.09668. Structure annealed in 17 s, f = 1.39657. Structure annealed in 16 s, f = 1.00805. Structure annealed in 16 s, f = 3.46970. Structure annealed in 16 s, f = 0.837040. Structure annealed in 16 s, f = 0.961405. Structure annealed in 16 s, f = 0.681123. Structure annealed in 17 s, f = 9.05738. Structure annealed in 16 s, f = 1.59154. Structure annealed in 16 s, f = 0.474540. Structure annealed in 17 s, f = 3.31138. Structure annealed in 17 s, f = 0.964582. Structure annealed in 16 s, f = 2.15128. Structure annealed in 16 s, f = 1.74522. Structure annealed in 16 s, f = 0.675084. Structure annealed in 16 s, f = 0.684775. Structure annealed in 16 s, f = 10.0890. Structure annealed in 17 s, f = 0.944010. Structure annealed in 17 s, f = 8.67774. Structure annealed in 16 s, f = 1.57917. Structure annealed in 16 s, f = 0.496005. Structure annealed in 17 s, f = 5.86710. Structure annealed in 17 s, f = 0.945430. Structure annealed in 17 s, f = 0.261830. Structure annealed in 16 s, f = 0.819711. Structure annealed in 17 s, f = 7.88941. Structure annealed in 17 s, f = 1.33029. Structure annealed in 16 s, f = 2.05763. Structure annealed in 17 s, f = 1.66929. Structure annealed in 16 s, f = 0.446777. Structure annealed in 16 s, f = 0.689620. Structure annealed in 16 s, f = 2.20396. Structure annealed in 16 s, f = 0.529104. Structure annealed in 17 s, f = 6.90509. Structure annealed in 16 s, f = 0.595648. Structure annealed in 17 s, f = 2.15172. Structure annealed in 16 s, f = 0.810252. Structure annealed in 17 s, f = 1.12860. Structure annealed in 17 s, f = 9.57186. Structure annealed in 16 s, f = 0.235179. Structure annealed in 16 s, f = 0.434906. Structure annealed in 17 s, f = 1.79171. Structure annealed in 16 s, f = 4.90931. Structure annealed in 16 s, f = 0.647572. Structure annealed in 16 s, f = 1.46484. Structure annealed in 16 s, f = 0.538932. Structure annealed in 16 s, f = 1.72217. Structure annealed in 16 s, f = 0.579678. Structure annealed in 16 s, f = 0.940640. Structure annealed in 17 s, f = 7.40051. Structure annealed in 17 s, f = 1.19138. 100 structures finished in 38 s (0 s/structure). Structural statistics: str target upper limits lower limits van der Waals torsion angles function # rms max # rms max # sum max # rms max 1 0.24 13 0.0034 0.20 0 0.0020 0.01 0 1.7 0.11 0 0.0420 0.38 2 0.25 16 0.0038 0.26 0 0.0063 0.03 0 1.6 0.13 0 0.0339 0.28 3 0.26 16 0.0038 0.20 0 0.0011 0.01 0 1.7 0.11 0 0.0463 0.29 4 0.26 14 0.0038 0.26 0 0.0006 0.00 0 1.9 0.11 0 0.0590 0.37 5 0.29 15 0.0036 0.26 0 0.0067 0.04 0 2.3 0.12 0 0.0534 0.35 6 0.32 26 0.0040 0.21 0 0.0018 0.01 0 2.1 0.12 0 0.0483 0.33 7 0.32 14 0.0033 0.18 0 0.0006 0.00 0 2.2 0.13 0 0.0207 0.15 8 0.36 11 0.0056 0.37 0 0.0008 0.00 0 1.6 0.10 0 0.0303 0.19 9 0.43 21 0.0035 0.22 0 0.0067 0.03 1 3.0 0.21 0 0.0753 0.41 10 0.45 21 0.0055 0.30 0 0.0075 0.04 0 2.1 0.19 0 0.0571 0.43 11 0.47 22 0.0041 0.19 0 0.0010 0.00 0 2.8 0.15 0 0.0917 0.52 12 0.47 30 0.0048 0.18 0 0.0084 0.05 0 2.5 0.19 0 0.2131 1.61 13 0.48 17 0.0041 0.19 0 0.0006 0.00 0 2.2 0.19 0 0.0516 0.31 14 0.50 34 0.0044 0.18 0 0.0095 0.05 0 3.2 0.16 0 0.1236 0.85 15 0.50 21 0.0053 0.29 0 0.0014 0.01 0 2.9 0.13 0 0.0879 0.74 16 0.53 28 0.0053 0.27 0 0.0011 0.01 0 2.8 0.18 0 0.2576 2.22 17 0.54 14 0.0050 0.30 0 0.0009 0.00 1 2.2 0.23 0 0.0383 0.28 18 0.58 6 0.0058 0.50 0 0.0066 0.04 0 2.0 0.18 0 0.0883 0.68 19 0.60 27 0.0051 0.22 0 0.0064 0.03 0 2.9 0.18 0 0.0502 0.45 20 0.61 17 0.0053 0.31 0 0.0010 0.01 1 2.7 0.25 0 0.0564 0.27 Ave 0.42 19 0.0045 0.25 0 0.0036 0.02 0 2.3 0.16 0 0.0763 0.55 +/- 0.12 7 0.0008 0.08 0 0.0031 0.02 0 0.5 0.04 0 0.0585 0.49 Min 0.24 6 0.0033 0.18 0 0.0006 0.00 0 1.6 0.10 0 0.0207 0.15 Max 0.61 34 0.0058 0.50 0 0.0095 0.05 1 3.2 0.25 0 0.2576 2.22 Cut 0.02 0.10 0.20 5.00 Overview file "final.ovw" written. PDB coordinate file "final.pdb" written, 20 conformers. Struct fav add gen dis ------ --- --- --- --- 1 81 19 0 0 2 67 33 0 0 3 76 24 0 0 4 79 21 0 0 5 68 31 1 0 6 75 25 0 0 7 77 23 0 0 8 71 29 0 0 9 73 25 2 0 10 78 22 0 0 11 75 25 0 0 12 76 24 0 0 13 76 24 0 0 14 70 29 1 0 15 66 33 0 1 (GLU 74) 16 75 25 0 0 17 70 30 0 0 18 72 28 0 0 19 74 26 0 0 20 74 26 0 0 all 73.7% 26.1% 0.2% 0.1% Postscript file "rama.ps" written. Computation time for final structure calculation: 50 s Total computation time: 166 s *** ERROR: Illegal command "~".