Warning: no access to tty (Bad file descriptor). Thus no job control in this shell. 06-Apr-2005 12:13:21 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University Executing hboot on n0 (cesg-node10.biochem.wisc.edu - 2 CPUs)... Executing hboot on n1 (cesg-node9.biochem.wisc.edu - 2 CPUs)... Executing hboot on n2 (cesg-node8.biochem.wisc.edu - 2 CPUs)... Executing hboot on n3 (cesg-node7.biochem.wisc.edu - 2 CPUs)... Executing hboot on n4 (cesg-node6.biochem.wisc.edu - 2 CPUs)... Executing hboot on n5 (cesg-node5.biochem.wisc.edu - 2 CPUs)... Executing hboot on n6 (cesg-node4.biochem.wisc.edu - 2 CPUs)... Executing hboot on n7 (cesg-node3.biochem.wisc.edu - 2 CPUs)... topology n0 (o)... n1... n2... n3... n4... n5... n6... n7... done ___________________________________________________________________ CYANA 2.0 (intel-lam) Copyright (c) 2002-04 Peter Guntert. All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 cyana> cyana> cyana> - NOEASSIGN: noeassign peaks=n15no,c13no,c13noar prot=bc019267_dimer ======================= Check ======================== - noeassign: peakcheck peaks=n15no,c13no,c13noar format= prot=bc019267_dimer ------------------------------------------------------------ Proton list: bc019267_dimer - peakcheck: read prot bc019267_dimer unknown=warn Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - peakcheck: shifts missing "H* Q* - HYDROXYL - AMIDE + H HN / &H_* &PSEUD" Residue missing shifts GLU 40 HG2 PHE 41 HB2 PRO 46 HG2 CYS 53 HG CYS 56 HG ASP 62 HB2 LYS 67 HB2 HD2 HE2 PHE 70 HB2 ARG 71 HD2 LYS 73 HG2 HD2 HE2 LYS 76 HB2 HE2 LYS 77 HB2 HD2 QE LYS 80 HE2 GLN 81 HB2 LEU 82 QD1 SER 83 HB2 VAL 84 QG1 GLU 85 HG2 PRO 86 HB2 HG3 QD TYR 87 HB2 SER 88 HB2 GLN 89 HB2 GLU 90 HB2 QG GLU 91 HB2 HG3 GLU 93 HB2 ARG 94 HB2 GLY 97 HA2 MET 98 HB2 HG2 QE TYR 101 QR GLU 240 HG2 PHE 241 HB2 PRO 246 HG2 CYS 253 HG CYS 256 HG ASP 262 HB2 LYS 267 HB2 HD2 HE2 PHE 270 HB2 ARG 271 HD2 LYS 273 HG2 HD2 HE2 LYS 276 HB2 HE2 LYS 277 HB2 HD2 QE LYS 280 HE2 GLN 281 HB2 LEU 282 QD1 SER 283 HB2 VAL 284 QG1 GLU 285 HG2 PRO 286 HB2 HG3 QD TYR 287 HB2 SER 288 HB2 GLN 289 HB2 GLU 290 HB2 QG GLU 291 HB2 HG3 GLU 293 HB2 ARG 294 HB2 GLY 297 HA2 MET 298 HB2 HG2 QE TYR 301 QR 84 missing chemical shifts, completeness 88.9%. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267_dimer - peakcheck: read prot bc019267_dimer unknown=skip Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - peakcheck: read peaks n15no format= Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. - peakcheck: atom shift unusual Atom Shift Dev Mean +/- Minimum Maximum NE ARG 94 111.868 15.74 84.33 1.75 78.96 89.30 NE ARG 294 111.868 15.74 84.33 1.75 78.96 89.30 2 shifts outside expected range. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 580 -0.001 -0.002 0.074 0.014 18 0.030 2 638 -0.001 -0.002 0.023 0.006 0 0.030 3 638 0.031 0.022 0.333 0.055 2 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PRO 46 2.238 2.187 0.051 1 HA3 GLY 49 3.649 3.618 0.031 2 HB3 LEU 50 1.315 1.272 0.074 2 HA CYS 56 4.201 4.174 0.034 2 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG 58 4.521 4.552 0.033 2 HA ASN 65 4.348 4.311 0.037 4 HB2 ASP 74 2.762 2.732 0.035 2 HG3 LYS 80 1.472 1.491 0.030 2 HB3 LEU 82 1.789 1.754 0.035 2 HA GLN 89 4.233 4.212 0.031 2 N ALA 96 121.923 121.994 0.333 5 H ALA 96 8.021 8.023 0.035 9 HA ALA 96 4.307 4.287 0.032 3 14 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 59 1 0.035 H ALA 96 124 1 -0.032 HA ALA 96 161 3 -0.333 N ALA 96 162 3 -0.333 N ALA 96 203 1 -0.031 HA GLN 89 418 1 -0.037 HA ASN 65 431 1 -0.074 HB3 LEU 50 471 1 -0.034 HA CYS 56 524 1 -0.035 HB2 ASP 74 532 1 -0.035 HB3 LEU 82 543 1 0.030 HG3 LYS 80 576 1 -0.037 HA ASN 65 601 1 -0.031 HA3 GLY 49 655 1 0.033 HA ARG 58 662 1 -0.032 HB3 CYS 56 667 1 -0.035 HB3 LEU 82 708 1 -0.051 HB3 PRO 46 723 1 -0.032 HA ASN 65 860 1 -0.031 HA3 GLY 49 1573 1 -0.037 HA ASN 65 20 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267_dimer - peakcheck: read prot bc019267_dimer unknown=skip Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - peakcheck: read peaks c13no format= Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 1272 0.002 0.002 0.288 0.016 33 0.030 2 1328 0.001 0.001 0.324 0.015 23 0.030 3 1328 0.000 -0.016 0.816 0.154 76 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.816 3 HB3 PRO 37 1.983 1.986 0.324 7 HD2 PRO 37 3.862 3.722 0.140 1 CA PHE 41 57.994 58.210 0.374 2 CA PRO 43 64.064 63.789 0.307 7 HB3 PRO 43 2.027 2.026 0.288 8 CG PRO 43 27.413 27.016 0.397 9 H ASP 44 8.306 8.342 0.036 4 CB PRO 46 32.182 31.832 0.350 17 HB3 PRO 46 2.238 2.215 0.039 16 CG PRO 46 27.948 27.581 0.367 5 HG3 PRO 46 2.045 1.986 0.059 11 CG LEU 50 27.300 27.300 0.323 7 CB CYS 56 31.084 30.872 0.301 22 HB2 TYR 59 2.955 2.936 0.037 16 CB ASP 62 42.819 42.474 0.345 5 H THR 64 7.904 7.913 0.030 6 HA ASN 65 4.348 4.336 0.033 7 QE PHE 70 7.566 7.573 0.032 7 CA ASP 74 57.302 57.684 0.387 6 HD3 LYS 76 1.689 1.634 0.055 11 HB2 ARG 78 1.890 1.890 0.031 10 HB3 ARG 78 1.959 2.021 0.067 6 CD2 LEU 79 25.513 25.119 0.394 11 HG2 LYS 80 1.467 1.536 0.071 8 CB LEU 82 42.611 42.896 0.312 10 HB3 LEU 82 1.789 1.777 0.046 10 QD2 LEU 82 0.902 0.901 0.030 15 CA VAL 84 62.419 62.100 0.319 4 HB VAL 84 2.171 2.157 0.039 6 H GLU 85 8.223 8.241 0.033 4 CA PRO 86 63.987 63.625 0.362 1 CB PRO 86 32.172 31.928 0.340 4 CA ALA 92 53.794 54.168 0.391 3 CB GLU 93 30.307 29.973 0.334 1 CA ARG 94 57.258 57.612 0.388 4 CB ARG 94 30.584 30.800 0.391 2 CA ALA 96 53.451 53.129 0.322 1 38 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 5 3 -0.307 CA PRO 43 38 3 -0.362 CA PRO 86 122 3 -0.319 CA VAL 84 219 1 0.071 HG2 LYS 80 233 3 0.374 CA PHE 41 247 3 0.387 CA ASP 74 248 3 0.377 CA ASP 74 249 3 0.328 CA ARG 94 251 3 0.388 CA ARG 94 252 3 0.380 CA ARG 94 357 3 0.391 CA ALA 92 358 3 0.349 CA ALA 92 368 3 -0.322 CA ALA 96 398 3 -0.779 CD PRO 37 506 3 -0.345 CB ASP 62 653 2 0.324 HB3 PRO 37 682 3 0.391 CB ARG 94 705 3 -0.334 CB GLU 93 711 1 0.062 HB3 ARG 78 711 2 0.062 HB3 ARG 78 763 1 0.288 HB3 PRO 43 766 2 -0.059 HG3 PRO 46 766 3 -0.322 CG PRO 46 768 2 -0.059 HG3 PRO 46 768 3 -0.309 CG PRO 46 885 3 -0.330 CD2 LEU 79 887 3 -0.394 CD2 LEU 79 888 3 -0.378 CD2 LEU 79 889 3 -0.353 CD2 LEU 79 890 3 -0.367 CD2 LEU 79 1130 3 0.312 CB LEU 82 1242 1 -0.055 HD3 LYS 76 1242 2 -0.055 HD3 LYS 76 1286 3 -0.319 CA VAL 84 1287 3 -0.319 CA VAL 84 1321 3 -0.350 CB PRO 46 1324 3 -0.340 CB PRO 86 1330 2 -0.059 HG3 PRO 46 1330 3 -0.367 CG PRO 46 1331 2 -0.059 HG3 PRO 46 1331 3 -0.367 CG PRO 46 1332 1 -0.059 HG3 PRO 46 1332 2 -0.059 HG3 PRO 46 1332 3 -0.367 CG PRO 46 1333 1 -0.059 HG3 PRO 46 1361 1 -0.030 QD2 LEU 82 1442 3 0.387 CA ASP 74 1446 2 -0.055 HD3 LYS 76 1447 2 -0.055 HD3 LYS 76 1448 1 -0.055 HD3 LYS 76 1448 2 -0.055 HD3 LYS 76 1451 2 -0.055 HD3 LYS 76 1514 1 0.032 QE PHE 70 1545 3 -0.350 CB PRO 46 1546 3 -0.350 CB PRO 46 1557 3 -0.340 CB PRO 86 1567 1 -0.039 HB3 PRO 46 1682 1 -0.046 HB3 LEU 82 1766 1 -0.059 HG3 PRO 46 1769 1 -0.059 HG3 PRO 46 1772 1 -0.030 HB2 TYR 59 1773 1 -0.030 HB2 TYR 59 1822 1 0.036 H ASP 44 1826 3 -0.301 CB CYS 56 1934 3 -0.323 CG LEU 50 2012 3 -0.301 CB CYS 56 2013 3 -0.301 CB CYS 56 2045 1 0.036 H ASP 44 2045 3 -0.397 CG PRO 43 2050 3 -0.397 CG PRO 43 2052 3 -0.397 CG PRO 43 2110 3 -0.394 CD2 LEU 79 2114 3 -0.394 CD2 LEU 79 2115 3 -0.394 CD2 LEU 79 2166 3 -0.345 CB ASP 62 2167 3 -0.345 CB ASP 62 2174 1 -0.042 HB3 LEU 82 2225 3 -0.319 CA VAL 84 2269 3 -0.345 CB ASP 62 2296 3 -0.394 CD2 LEU 79 2297 3 -0.378 CD2 LEU 79 2328 1 0.033 H GLU 85 2336 2 0.062 HB3 ARG 78 2337 2 0.062 HB3 ARG 78 2343 3 -0.301 CB CYS 56 2358 3 -0.397 CG PRO 43 2360 1 0.036 H ASP 44 2360 3 -0.397 CG PRO 43 2433 3 0.374 CA ALA 92 2439 3 -0.779 CD PRO 37 2442 1 0.036 H ASP 44 2490 1 -0.039 HB VAL 84 2520 3 0.387 CA ASP 74 2523 1 0.067 HB3 ARG 78 2529 1 -0.036 HB3 LEU 82 2535 3 -0.350 CB PRO 46 2536 3 -0.350 CB PRO 46 2537 3 -0.350 CB PRO 46 2538 3 -0.350 CB PRO 46 2539 3 -0.350 CB PRO 46 2540 1 -0.059 HG3 PRO 46 2540 3 -0.350 CB PRO 46 2541 3 -0.350 CB PRO 46 2542 3 -0.350 CB PRO 46 2543 3 -0.350 CB PRO 46 2544 3 -0.350 CB PRO 46 2545 1 -0.031 HB2 TYR 59 2545 3 -0.350 CB PRO 46 2546 1 -0.037 HB2 TYR 59 2550 1 -0.059 HG3 PRO 46 2550 3 -0.350 CB PRO 46 2552 1 -0.033 HA ASN 65 2568 3 0.377 CA ASP 74 2569 3 0.377 CA ASP 74 2570 1 0.052 HB3 ARG 78 2571 1 -0.031 HB2 ARG 78 2574 2 -0.055 HD3 LYS 76 2581 2 0.069 HG2 LYS 80 2582 2 0.069 HG2 LYS 80 2583 2 0.069 HG2 LYS 80 2584 1 0.071 HG2 LYS 80 2584 2 0.069 HG2 LYS 80 2601 2 -0.140 HD2 PRO 37 2601 3 -0.816 CD PRO 37 2615 1 0.030 H THR 64 2615 3 -0.345 CB ASP 62 2623 3 -0.394 CD2 LEU 79 2625 3 -0.350 CB PRO 46 2626 3 -0.350 CB PRO 46 2680 2 -0.055 HD3 LYS 76 2682 2 -0.055 HD3 LYS 76 2683 2 -0.055 HD3 LYS 76 132 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267_dimer - peakcheck: read prot bc019267_dimer unknown=skip Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - peakcheck: read peaks c13noar format= *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. - peakcheck: peaks fit Deviations from chemical shift list: Dim Peaks Median Average Maximum RMSD Number Tolerance 1 137 0.000 -0.003 0.044 0.014 8 0.030 2 157 0.000 -0.001 0.009 0.003 0 0.030 3 157 0.000 0.002 0.045 0.007 0 0.300 - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA ALA 39 4.304 4.272 0.043 3 QD2 LEU 45 0.640 0.601 0.044 2 HB2 CYS 56 2.638 2.677 0.039 1 HB3 CYS 56 3.245 3.212 0.033 1 HB2 TYR 59 2.955 2.921 0.034 1 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 51 1 -0.033 HB3 CYS 56 88 1 -0.034 HB2 TYR 59 93 1 -0.044 QD2 LEU 45 119 1 -0.032 HA ALA 39 127 1 -0.043 HA ALA 39 142 1 -0.032 HA ALA 39 228 1 -0.035 QD2 LEU 45 269 1 0.039 HB2 CYS 56 8 deviations larger than tolerance. - noeassign: cisprocheck CB CG CB-CG Ptrans Pcis Result PRO 37: 32.13 27.06 5.07 0.998 0.002 trans PRO 43: 32.46 27.41 5.05 0.999 0.001 trans PRO 46: 32.18 27.95 4.23 1.000 0.000 trans PRO 86: 32.17 27.81 4.37 1.000 0.000 trans PRO 237: 32.13 27.06 5.07 0.998 0.002 trans PRO 243: 32.46 27.41 5.05 0.999 0.001 trans PRO 246: 32.18 27.95 4.23 1.000 0.000 trans PRO 286: 32.17 27.81 4.37 1.000 0.000 trans - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq bc019267_dimer.seq Sequence file "bc019267_dimer.seq" read, 167 residues. - init: molecules define 36..102 236..302 Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 - noeassign: calc_all 100 vtfmin 100 structures selected. 100 random structures created (seed 3771). Structure minimized in 5 s, f = 2.82120. Structure minimized in 4 s, f = 3.44077. Structure minimized in 4 s, f = 2.93195. Structure minimized in 4 s, f = 1.30865. Structure minimized in 4 s, f = 2.43756. Structure minimized in 7 s, f = 2.27308. Structure minimized in 4 s, f = 2.67132. Structure minimized in 4 s, f = 1.19643. Structure minimized in 4 s, f = 2.71517. Structure minimized in 5 s, f = 3.30438. Structure minimized in 4 s, f = 2.33443. Structure minimized in 3 s, f = 1.32452. Structure minimized in 5 s, f = 3.59536. Structure minimized in 4 s, f = 2.83489. Structure minimized in 6 s, f = 2.47411. Structure minimized in 4 s, f = 3.06431. Structure minimized in 4 s, f = 4.03191. Structure minimized in 5 s, f = 2.60311. Structure minimized in 5 s, f = 2.85927. Structure minimized in 4 s, f = 2.12143. Structure minimized in 4 s, f = 3.49562. Structure minimized in 5 s, f = 3.00996. Structure minimized in 4 s, f = 1.97125. Structure minimized in 5 s, f = 1.32357. Structure minimized in 4 s, f = 2.85646. Structure minimized in 5 s, f = 3.38494. Structure minimized in 4 s, f = 2.85867. Structure minimized in 4 s, f = 2.35552. Structure minimized in 4 s, f = 2.88373. Structure minimized in 3 s, f = 0.913675. Structure minimized in 4 s, f = 1.98690. Structure minimized in 5 s, f = 3.11559. Structure minimized in 4 s, f = 4.06794. Structure minimized in 4 s, f = 1.88037. Structure minimized in 5 s, f = 0.921002. Structure minimized in 3 s, f = 1.35033. Structure minimized in 7 s, f = 2.05479. Structure minimized in 4 s, f = 2.74201. Structure minimized in 4 s, f = 2.87523. Structure minimized in 4 s, f = 4.05987. Structure minimized in 5 s, f = 2.82937. Structure minimized in 8 s, f = 3.62596. Structure minimized in 5 s, f = 2.10924. Structure minimized in 5 s, f = 2.65189. Structure minimized in 4 s, f = 2.66064. Structure minimized in 5 s, f = 2.86685. Structure minimized in 4 s, f = 1.38645. Structure minimized in 4 s, f = 2.81200. Structure minimized in 4 s, f = 2.77084. Structure minimized in 5 s, f = 2.85815. Structure minimized in 6 s, f = 2.00215. Structure minimized in 5 s, f = 2.58161. Structure minimized in 7 s, f = 2.98096. Structure minimized in 4 s, f = 2.05410. Structure minimized in 4 s, f = 2.17805. Structure minimized in 4 s, f = 3.31121. Structure minimized in 5 s, f = 2.30439. Structure minimized in 4 s, f = 1.95548. Structure minimized in 4 s, f = 1.95957. Structure minimized in 5 s, f = 1.46507. Structure minimized in 4 s, f = 2.06811. Structure minimized in 4 s, f = 3.71514. Structure minimized in 3 s, f = 3.35925. Structure minimized in 4 s, f = 4.08579. Structure minimized in 4 s, f = 2.51355. Structure minimized in 4 s, f = 2.87303. Structure minimized in 5 s, f = 2.91107. Structure minimized in 4 s, f = 1.67268. Structure minimized in 5 s, f = 2.43396. Structure minimized in 8 s, f = 2.37612. Structure minimized in 6 s, f = 2.73772. Structure minimized in 4 s, f = 3.27611. Structure minimized in 4 s, f = 2.42110. Structure minimized in 4 s, f = 2.57104. Structure minimized in 4 s, f = 1.82202. Structure minimized in 4 s, f = 3.37009. Structure minimized in 4 s, f = 1.86182. Structure minimized in 5 s, f = 1.55618. Structure minimized in 4 s, f = 3.03417. Structure minimized in 4 s, f = 2.49368. Structure minimized in 4 s, f = 2.55334. Structure minimized in 4 s, f = 4.03132. Structure minimized in 4 s, f = 1.69885. Structure minimized in 4 s, f = 3.21900. Structure minimized in 5 s, f = 2.92630. Structure minimized in 5 s, f = 1.37238. Structure minimized in 5 s, f = 1.67655. Structure minimized in 4 s, f = 2.47558. Structure minimized in 7 s, f = 2.91915. Structure minimized in 5 s, f = 1.70730. Structure minimized in 5 s, f = 2.96349. Structure minimized in 5 s, f = 1.78465. Structure minimized in 5 s, f = 3.74372. Structure minimized in 6 s, f = 2.10501. Structure minimized in 5 s, f = 3.29865. Structure minimized in 4 s, f = 2.93119. Structure minimized in 5 s, f = 2.19053. Structure minimized in 4 s, f = 2.13702. Structure minimized in 5 s, f = 2.43159. Structure minimized in 4 s, f = 2.95938. 100 structures finished in 37 s (0 s/structure). - noeassign: structure sort - noeassign: structure select 1..20 20 structures selected. - noeassign: distance short "H* Q*" structure 20765 distance constraints added. - noeassign: write upl cycle0.upl Distance constraint file "cycle0.upl" written, 20765 upper limits, 20765 assignments. =================== NOE assignment cycle 1 =================== - noeassign: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq bc019267_dimer.seq Sequence file "bc019267_dimer.seq" read, 167 residues. - init: molecules define 36..102 236..302 Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 - noeassign: calibration prot=bc019267_dimer peaks=n15no,c13no,c13noar format= co nstant= dref=4.0 - calibration: read prot bc019267_dimer unknown=warn Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - calibration: read peaks n15no format= Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. - calibration: peaks select "** list=1" 1012 of 1012 peaks, 1012 of 1012 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1012 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% - calibration: read prot bc019267_dimer unknown=warn append Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - calibration: read peaks c13no format= append Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. - calibration: peaks select "** list=2" 1891 of 2903 peaks, 1891 of 2903 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 1891 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% - calibration: read prot bc019267_dimer unknown=warn append Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. - calibration: read peaks c13noar format= append *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. - calibration: peaks select "** list=3" 251 of 3154 peaks, 251 of 3154 assignments selected. - calibration: peaks set volume=abs(volume) Volume of 251 peaks set. - calibration: peaks simplecal dref=4.0 Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. - calibration: caltab peaks Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% - calibration: peaks select ** 3154 of 3154 peaks, 3154 of 3154 assignments selected. - noeassign: peaks select none 0 of 3154 peaks, 0 of 3154 assignments selected. - noeassign: peak unassign "! / **" Assignment of 3154 peaks deleted. - noeassign: peaks select "! *, *" 3154 of 3154 peaks, 3154 of 3154 assignments selected. - noeassign: read upl cycle0.upl append Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. - noeassign: assign probability=p quality=0.45 violation=v elasticity=1.0..1.0 ma tchfactor=matchfactor alignfactor=alignfactor confidence=0.5 - noeassign: peaks calibrate ** simple 1771 upper limits added, 12/10 at lower/upper bound, average 3.99 A. - noeassign: distance unique 30 duplicate distance constraints deleted. - noeassign: distance select "*, * levels=2.. multiple=ifall" 361 of 1741 distance constraints, 1316 of 5255 assignments selected. - noeassign: distance combine sort=individual equal 361 constraints: 1 unchanged, 360 combined, 0 deleted. - noeassign: distance select "*, *" 1741 of 1741 distance constraints, 6567 of 6567 assignments selected. - noeassign: distance multiple 557 distance constraints deleted. - noeassign: molecules symmetrize 5175 symmetric dimer distance constraints added. - noeassign: distance multiple 0 distance constraints deleted. - noeassign: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2368 upper limits, 10350 assignments. - noeassign: caltab Distance bounds: -2.99 A: 64 2.7% 3.00-3.99 A: 1294 54.6% 4.00-4.99 A: 942 39.8% 5.00-5.99 A: 64 2.7% 6.00- A: 0 0.0% All: 2368 100.0% - noeassign: structcalc constraints=cycle1.upl,bc019267_dimer.aco prefix=cycle1 - structcalc: ./init - init: read lib /s/src/cyana-2.0/lib/cyana.lib Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. - init: read seq bc019267_dimer.seq Sequence file "bc019267_dimer.seq" read, 167 residues. - init: molecules define 36..102 236..302 Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 - structcalc: readdata cycle1.upl Distance constraint file "cycle1.upl" read, 2368 upper limits, 10350 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 72 s, f = 75.0099. Structure annealed in 77 s, f = 138.009. Structure annealed in 75 s, f = 78.7519. Structure annealed in 72 s, f = 64.0868. Structure annealed in 74 s, f = 74.7428. Structure annealed in 77 s, f = 52.3976. Structure annealed in 82 s, f = 128.940. Structure annealed in 74 s, f = 87.1976. Structure annealed in 73 s, f = 103.758. Structure annealed in 72 s, f = 83.9505. Structure annealed in 78 s, f = 78.4994. Structure annealed in 80 s, f = 123.485. Structure annealed in 77 s, f = 47.0133. Structure annealed in 75 s, f = 105.996. Structure annealed in 78 s, f = 147.256. Structure annealed in 77 s, f = 161.972. Structure annealed in 77 s, f = 120.209. Structure annealed in 71 s, f = 111.674. Structure annealed in 74 s, f = 67.5743. Structure annealed in 75 s, f = 95.1961. Structure annealed in 75 s, f = 98.8129. Structure annealed in 73 s, f = 88.0851. Structure annealed in 72 s, f = 72.9406. Structure annealed in 76 s, f = 162.583. Structure annealed in 78 s, f = 103.077. Structure annealed in 75 s, f = 107.715. Structure annealed in 78 s, f = 88.6198. Structure annealed in 72 s, f = 84.2204. Structure annealed in 78 s, f = 140.767. Structure annealed in 77 s, f = 147.344. Structure annealed in 73 s, f = 88.7727. Structure annealed in 79 s, f = 71.2668. Structure annealed in 72 s, f = 84.2604. Structure annealed in 76 s, f = 159.776. Structure annealed in 76 s, f = 89.6618. Structure annealed in 78 s, f = 188.193. Structure annealed in 76 s, f = 72.3723. Structure annealed in 79 s, f = 78.7314. Structure annealed in 74 s, f = 85.3907. Structure annealed in 76 s, f = 89.4493. Structure annealed in 76 s, f = 112.831. Structure annealed in 74 s, f = 93.0986. Structure annealed in 76 s, f = 90.8061. Structure annealed in 74 s, f = 84.6966. Structure annealed in 76 s, f = 115.093. Structure annealed in 72 s, f = 112.432. Structure annealed in 73 s, f = 83.5549. Structure annealed in 83 s, f = 134.217. Structure annealed in 77 s, f = 80.2600. Structure annealed in 72 s, f = 121.922. Structure annealed in 76 s, f = 150.529. Structure annealed in 75 s, f = 84.3631. Structure annealed in 76 s, f = 74.0179. Structure annealed in 75 s, f = 69.1327. Structure annealed in 72 s, f = 97.7551. Structure annealed in 73 s, f = 73.0783. Structure annealed in 75 s, f = 43.6888. Structure annealed in 78 s, f = 110.072. Structure annealed in 73 s, f = 81.2527. Structure annealed in 75 s, f = 115.334. Structure annealed in 75 s, f = 77.6372. Structure annealed in 75 s, f = 52.8649. Structure annealed in 80 s, f = 165.441. Structure annealed in 73 s, f = 46.5772. Structure annealed in 72 s, f = 102.660. Structure annealed in 74 s, f = 96.9351. Structure annealed in 75 s, f = 75.2803. Structure annealed in 73 s, f = 58.3164. Structure annealed in 76 s, f = 71.5988. Structure annealed in 71 s, f = 120.941. Structure annealed in 76 s, f = 81.2766. Structure annealed in 76 s, f = 111.396. Structure annealed in 74 s, f = 79.2257. Structure annealed in 75 s, f = 96.8396. Structure annealed in 75 s, f = 117.723. Structure annealed in 75 s, f = 118.900. Structure annealed in 75 s, f = 130.427. Structure annealed in 73 s, f = 76.2268. Structure annealed in 76 s, f = 78.5930. Structure annealed in 70 s, f = 65.0330. Structure annealed in 78 s, f = 122.833. Structure annealed in 75 s, f = 114.632. Structure annealed in 76 s, f = 107.419. Structure annealed in 69 s, f = 111.374. Structure annealed in 79 s, f = 116.363. Structure annealed in 78 s, f = 131.724. Structure annealed in 73 s, f = 123.177. Structure annealed in 80 s, f = 82.5051. Structure annealed in 75 s, f = 105.105. Structure annealed in 75 s, f = 110.216. Structure annealed in 77 s, f = 166.349. Structure annealed in 77 s, f = 44.4563. Structure annealed in 76 s, f = 84.8910. Structure annealed in 74 s, f = 93.6491. Structure annealed in 81 s, f = 145.631. Structure annealed in 69 s, f = 119.792. Structure annealed in 71 s, f = 79.2696. Structure annealed in 67 s, f = 77.0825. Structure annealed in 60 s, f = 42.6962. Structure annealed in 60 s, f = 96.3560. 100 structures finished in 518 s (5 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 42.70 0 0.0423 1.27 43 40.2 0.48 8 3.2257 13.37 2 43.69 0 0.0432 1.34 45 40.1 0.46 9 2.8821 10.88 3 44.46 0 0.0436 1.36 39 38.0 0.37 13 3.6022 13.74 4 46.58 0 0.0435 1.29 45 43.7 0.43 10 3.1378 10.59 5 47.01 0 0.0443 1.22 44 43.4 0.42 11 3.1912 10.95 6 52.40 0 0.0456 1.31 51 49.2 0.44 17 4.4231 15.53 7 52.87 0 0.0458 1.44 44 48.9 0.46 18 4.1340 14.26 8 58.32 0 0.0485 1.34 56 46.4 0.44 15 5.4897 25.08 9 64.09 2 0.0536 2.06 48 44.7 0.46 9 3.6343 13.43 10 65.03 3 0.0550 2.26 43 40.0 0.41 15 4.0681 14.85 11 67.57 2 0.0516 1.69 71 58.6 0.72 16 3.9039 12.84 12 69.13 3 0.0579 2.93 39 38.2 0.57 13 3.2444 12.05 13 71.27 2 0.0574 1.68 55 47.2 0.46 10 3.0729 10.61 14 71.60 2 0.0574 2.12 55 45.0 0.49 12 3.5375 13.42 15 72.37 2 0.0574 2.03 53 44.2 0.49 15 3.9352 13.38 16 72.94 1 0.0569 1.98 68 51.1 0.48 10 3.2031 11.20 17 73.08 2 0.0570 2.47 52 44.9 0.59 19 5.0420 23.97 18 74.02 3 0.0579 2.15 59 46.8 0.51 12 3.5507 13.72 19 74.74 3 0.0576 2.05 68 49.6 0.62 15 3.6354 12.91 20 75.01 3 0.0569 2.51 46 43.6 0.95 14 3.1278 10.49 Ave 61.94 1 0.0517 1.83 51 45.2 0.51 13 3.7021 13.86 +/- 11.76 1 0.0061 0.49 9 4.8 0.13 3 0.6580 3.84 Min 42.70 0 0.0423 1.22 39 38.0 0.37 8 2.8821 10.49 Max 75.01 3 0.0579 2.93 71 58.6 0.95 19 5.4897 25.08 Cut 1.50 0.20 5.00 Overview file "cycle1.ovw" written. PDB coordinate file "cycle1.pdb" written, 20 conformers. Computation time for cycle 1: 563 s =================== NOE assignment cycle 2 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. 1012 of 1012 peaks, 1012 of 1012 assignments selected. Volume of 1012 peaks set. Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. 1891 of 2903 peaks, 1891 of 2903 assignments selected. Volume of 1891 peaks set. Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. 251 of 3154 peaks, 251 of 3154 assignments selected. Volume of 251 peaks set. Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% 3154 of 3154 peaks, 3154 of 3154 assignments selected. 0 of 3154 peaks, 0 of 3154 assignments selected. Assignment of 3154 peaks deleted. 3154 of 3154 peaks, 3154 of 3154 assignments selected. Distance constraint file "cycle1.upl" read, 2368 upper limits, 10350 assignments. PDB coordinate file "cycle1.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. 1779 upper limits added, 13/10 at lower/upper bound, average 3.98 A. 407 duplicate distance constraints deleted. 309 of 1372 distance constraints, 379 of 1881 assignments selected. 309 constraints: 1 unchanged, 308 combined, 0 deleted. 1372 of 1372 distance constraints, 2259 of 2259 assignments selected. 405 distance constraints deleted. 1726 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle2.upl" written, 1934 upper limits, 3452 assignments. Distance bounds: -2.99 A: 68 3.5% 3.00-3.99 A: 1086 56.2% 4.00-4.99 A: 718 37.1% 5.00-5.99 A: 60 3.1% 6.00- A: 0 0.0% All: 1934 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Distance constraint file "cycle2.upl" read, 1934 upper limits, 3452 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 42 s, f = 33.2033. Structure annealed in 44 s, f = 34.5975. Structure annealed in 41 s, f = 42.0165. Structure annealed in 43 s, f = 34.2288. Structure annealed in 42 s, f = 30.7133. Structure annealed in 41 s, f = 37.9736. Structure annealed in 43 s, f = 29.8900. Structure annealed in 45 s, f = 29.8793. Structure annealed in 41 s, f = 32.4686. Structure annealed in 42 s, f = 32.8111. Structure annealed in 44 s, f = 41.5880. Structure annealed in 42 s, f = 36.8180. Structure annealed in 43 s, f = 58.5571. Structure annealed in 41 s, f = 34.6949. Structure annealed in 41 s, f = 30.0554. Structure annealed in 43 s, f = 50.9484. Structure annealed in 43 s, f = 31.6592. Structure annealed in 42 s, f = 29.4408. Structure annealed in 42 s, f = 33.3157. Structure annealed in 42 s, f = 29.8316. Structure annealed in 42 s, f = 29.6570. Structure annealed in 42 s, f = 31.4034. Structure annealed in 43 s, f = 29.5315. Structure annealed in 43 s, f = 33.3932. Structure annealed in 43 s, f = 73.5287. Structure annealed in 42 s, f = 68.4770. Structure annealed in 43 s, f = 28.3094. Structure annealed in 41 s, f = 26.3243. Structure annealed in 43 s, f = 27.6741. Structure annealed in 41 s, f = 34.4793. Structure annealed in 44 s, f = 35.0736. Structure annealed in 43 s, f = 30.8078. Structure annealed in 42 s, f = 49.7360. Structure annealed in 43 s, f = 44.0471. Structure annealed in 43 s, f = 32.1609. Structure annealed in 44 s, f = 69.6706. Structure annealed in 42 s, f = 30.3908. Structure annealed in 42 s, f = 36.6083. Structure annealed in 42 s, f = 30.8307. Structure annealed in 41 s, f = 29.6293. Structure annealed in 44 s, f = 32.9854. Structure annealed in 41 s, f = 30.9098. Structure annealed in 43 s, f = 28.5567. Structure annealed in 43 s, f = 37.3315. Structure annealed in 44 s, f = 29.6464. Structure annealed in 45 s, f = 29.2421. Structure annealed in 43 s, f = 42.6466. Structure annealed in 42 s, f = 44.2590. Structure annealed in 43 s, f = 36.3400. Structure annealed in 43 s, f = 24.5944. Structure annealed in 41 s, f = 27.2094. Structure annealed in 43 s, f = 28.9991. Structure annealed in 42 s, f = 24.7025. Structure annealed in 43 s, f = 34.5840. Structure annealed in 43 s, f = 33.7099. Structure annealed in 44 s, f = 33.8531. Structure annealed in 43 s, f = 29.0966. Structure annealed in 42 s, f = 41.8301. Structure annealed in 41 s, f = 35.8048. Structure annealed in 42 s, f = 28.2608. Structure annealed in 45 s, f = 42.8008. Structure annealed in 41 s, f = 45.3214. Structure annealed in 44 s, f = 37.6091. Structure annealed in 45 s, f = 34.5700. Structure annealed in 42 s, f = 27.7887. Structure annealed in 41 s, f = 59.9959. Structure annealed in 42 s, f = 27.7593. Structure annealed in 42 s, f = 30.3864. Structure annealed in 43 s, f = 68.5170. Structure annealed in 41 s, f = 25.2869. Structure annealed in 42 s, f = 34.5294. Structure annealed in 43 s, f = 33.8867. Structure annealed in 42 s, f = 32.4547. Structure annealed in 43 s, f = 36.0448. Structure annealed in 43 s, f = 29.2711. Structure annealed in 42 s, f = 35.7495. Structure annealed in 42 s, f = 50.1899. Structure annealed in 43 s, f = 33.4181. Structure annealed in 43 s, f = 28.7118. Structure annealed in 43 s, f = 32.2361. Structure annealed in 42 s, f = 31.8368. Structure annealed in 42 s, f = 52.1800. Structure annealed in 42 s, f = 37.4908. Structure annealed in 42 s, f = 29.6462. Structure annealed in 43 s, f = 34.8712. Structure annealed in 43 s, f = 38.5537. Structure annealed in 41 s, f = 33.6162. Structure annealed in 42 s, f = 53.7630. Structure annealed in 42 s, f = 29.4205. Structure annealed in 45 s, f = 53.7694. Structure annealed in 41 s, f = 32.5037. Structure annealed in 44 s, f = 32.9868. Structure annealed in 44 s, f = 131.794. Structure annealed in 44 s, f = 30.6408. Structure annealed in 42 s, f = 24.6542. Structure annealed in 42 s, f = 26.9953. Structure annealed in 42 s, f = 44.1879. Structure annealed in 36 s, f = 107.551. Structure annealed in 35 s, f = 38.9356. Structure annealed in 42 s, f = 27.3988. 100 structures finished in 300 s (3 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 24.59 2 0.0578 0.99 12 22.5 0.38 5 2.1734 6.80 2 24.65 2 0.0578 1.05 13 19.9 0.45 4 2.0078 7.36 3 24.70 2 0.0594 1.00 14 21.1 0.37 1 1.6981 8.22 4 25.29 2 0.0577 0.97 18 24.5 0.39 4 2.0949 7.47 5 26.32 2 0.0587 0.98 14 27.7 0.44 4 1.8774 6.50 6 27.00 2 0.0604 1.05 20 24.4 0.39 5 1.9635 6.93 7 27.21 2 0.0601 1.07 23 23.9 0.35 6 2.3307 11.10 8 27.40 1 0.0612 1.02 19 25.0 0.34 7 1.9545 8.82 9 27.67 4 0.0599 1.04 20 25.7 0.41 8 2.5180 8.54 10 27.76 1 0.0617 0.93 21 24.7 0.40 3 1.9907 10.89 11 27.79 1 0.0608 0.94 19 25.4 0.38 3 2.1619 8.13 12 28.26 0 0.0607 0.88 22 26.0 0.35 8 2.6349 9.33 13 28.31 3 0.0615 0.98 22 24.8 0.41 5 2.2363 9.69 14 28.56 3 0.0569 1.01 29 27.2 0.43 8 4.1637 31.69 15 28.71 2 0.0611 0.94 20 26.2 0.48 5 2.2704 11.67 16 29.00 2 0.0619 0.91 24 26.1 0.33 9 2.6114 9.58 17 29.10 2 0.0616 1.05 26 27.6 0.38 4 2.0342 7.50 18 29.24 2 0.0640 0.99 15 22.9 0.38 8 2.2292 8.93 19 29.27 1 0.0608 0.93 20 27.3 0.51 5 2.3961 10.38 20 29.42 1 0.0633 0.98 21 23.0 0.46 4 2.2890 8.31 Ave 27.51 2 0.0604 0.99 20 24.8 0.40 5 2.2818 9.89 +/- 1.58 1 0.0018 0.05 4 2.1 0.05 2 0.4922 5.20 Min 24.59 0 0.0569 0.88 12 19.9 0.33 1 1.6981 6.50 Max 29.42 4 0.0640 1.07 29 27.7 0.51 9 4.1637 31.69 Cut 0.90 0.20 5.00 Overview file "cycle2.ovw" written. PDB coordinate file "cycle2.pdb" written, 20 conformers. Computation time for cycle 2: 336 s =================== NOE assignment cycle 3 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. 1012 of 1012 peaks, 1012 of 1012 assignments selected. Volume of 1012 peaks set. Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. 1891 of 2903 peaks, 1891 of 2903 assignments selected. Volume of 1891 peaks set. Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. 251 of 3154 peaks, 251 of 3154 assignments selected. Volume of 251 peaks set. Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% 3154 of 3154 peaks, 3154 of 3154 assignments selected. 0 of 3154 peaks, 0 of 3154 assignments selected. Assignment of 3154 peaks deleted. 3154 of 3154 peaks, 3154 of 3154 assignments selected. Distance constraint file "cycle2.upl" read, 1934 upper limits, 3452 assignments. PDB coordinate file "cycle2.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. 1753 upper limits added, 13/10 at lower/upper bound, average 3.98 A. 462 duplicate distance constraints deleted. 386 distance constraints deleted. 1152 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle3.upl" written, 1810 upper limits, 2304 assignments. Distance bounds: -2.99 A: 66 3.6% 3.00-3.99 A: 728 40.2% 4.00-4.99 A: 908 50.2% 5.00-5.99 A: 104 5.7% 6.00- A: 0 0.0% All: 1810 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Distance constraint file "cycle3.upl" read, 1810 upper limits, 2304 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 37 s, f = 39.8514. Structure annealed in 39 s, f = 39.3591. Structure annealed in 39 s, f = 43.5184. Structure annealed in 38 s, f = 45.2387. Structure annealed in 36 s, f = 41.2559. Structure annealed in 40 s, f = 255.939. Structure annealed in 40 s, f = 47.7819. Structure annealed in 39 s, f = 46.6181. Structure annealed in 37 s, f = 38.4621. Structure annealed in 39 s, f = 42.5479. Structure annealed in 41 s, f = 49.1002. Structure annealed in 40 s, f = 141.708. Structure annealed in 38 s, f = 36.8510. Structure annealed in 39 s, f = 36.5981. Structure annealed in 37 s, f = 41.4926. Structure annealed in 39 s, f = 40.2486. Structure annealed in 38 s, f = 39.3158. Structure annealed in 38 s, f = 46.6904. Structure annealed in 39 s, f = 38.2170. Structure annealed in 37 s, f = 42.4690. Structure annealed in 38 s, f = 38.4408. Structure annealed in 39 s, f = 47.5670. Structure annealed in 41 s, f = 53.7565. Structure annealed in 40 s, f = 65.9939. Structure annealed in 37 s, f = 39.4657. Structure annealed in 38 s, f = 37.5262. Structure annealed in 38 s, f = 46.8089. Structure annealed in 37 s, f = 45.2677. Structure annealed in 39 s, f = 51.5904. Structure annealed in 41 s, f = 80.2672. Structure annealed in 41 s, f = 48.7495. Structure annealed in 38 s, f = 37.3944. Structure annealed in 39 s, f = 50.6624. Structure annealed in 38 s, f = 39.6676. Structure annealed in 36 s, f = 37.9311. Structure annealed in 37 s, f = 49.5811. Structure annealed in 40 s, f = 44.4351. Structure annealed in 38 s, f = 38.5983. Structure annealed in 39 s, f = 39.3096. Structure annealed in 37 s, f = 46.0275. Structure annealed in 40 s, f = 38.6815. Structure annealed in 38 s, f = 39.3098. Structure annealed in 38 s, f = 40.3955. Structure annealed in 40 s, f = 33.9406. Structure annealed in 38 s, f = 37.8178. Structure annealed in 39 s, f = 41.5975. Structure annealed in 39 s, f = 41.3628. Structure annealed in 38 s, f = 37.8870. Structure annealed in 37 s, f = 41.2559. Structure annealed in 37 s, f = 40.5400. Structure annealed in 37 s, f = 37.5222. Structure annealed in 37 s, f = 41.6176. Structure annealed in 38 s, f = 38.0864. Structure annealed in 37 s, f = 38.5620. Structure annealed in 38 s, f = 44.0104. Structure annealed in 39 s, f = 51.9842. Structure annealed in 39 s, f = 37.1897. Structure annealed in 39 s, f = 57.5170. Structure annealed in 38 s, f = 42.6302. Structure annealed in 40 s, f = 41.5178. Structure annealed in 40 s, f = 36.8670. Structure annealed in 40 s, f = 44.3906. Structure annealed in 40 s, f = 59.6129. Structure annealed in 39 s, f = 56.6345. Structure annealed in 37 s, f = 45.6569. Structure annealed in 39 s, f = 44.2825. Structure annealed in 38 s, f = 39.8997. Structure annealed in 38 s, f = 43.5370. Structure annealed in 39 s, f = 57.3249. Structure annealed in 39 s, f = 35.8616. Structure annealed in 40 s, f = 64.0902. Structure annealed in 37 s, f = 37.1315. Structure annealed in 39 s, f = 40.5503. Structure annealed in 38 s, f = 50.0002. Structure annealed in 37 s, f = 43.6360. Structure annealed in 40 s, f = 38.2519. Structure annealed in 39 s, f = 42.8969. Structure annealed in 39 s, f = 57.7468. Structure annealed in 41 s, f = 150.463. Structure annealed in 40 s, f = 37.6957. Structure annealed in 38 s, f = 47.6092. Structure annealed in 38 s, f = 39.9351. Structure annealed in 38 s, f = 50.3189. Structure annealed in 38 s, f = 36.7500. Structure annealed in 38 s, f = 37.7814. Structure annealed in 38 s, f = 50.9777. Structure annealed in 39 s, f = 43.3796. Structure annealed in 38 s, f = 33.8993. Structure annealed in 37 s, f = 44.1498. Structure annealed in 38 s, f = 40.7432. Structure annealed in 38 s, f = 38.0793. Structure annealed in 40 s, f = 36.2962. Structure annealed in 37 s, f = 40.4548. Structure annealed in 40 s, f = 43.7178. Structure annealed in 39 s, f = 37.4135. Structure annealed in 40 s, f = 137.413. Structure annealed in 32 s, f = 53.9511. Structure annealed in 32 s, f = 36.8709. Structure annealed in 31 s, f = 52.2480. Structure annealed in 31 s, f = 42.8228. 100 structures finished in 263 s (2 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 33.90 20 0.0865 0.98 26 28.2 0.38 5 2.3605 8.65 2 33.94 17 0.0841 0.95 34 32.0 0.38 7 2.2993 8.71 3 35.86 21 0.0894 0.99 25 28.1 0.37 10 2.6261 9.68 4 36.30 20 0.0888 1.04 32 30.9 0.35 9 2.6568 11.37 5 36.60 17 0.0885 1.04 36 29.7 0.47 8 2.6073 10.59 6 36.75 23 0.0909 0.97 30 27.7 0.36 7 2.4533 9.78 7 36.85 19 0.0888 1.07 33 33.1 0.36 7 2.3936 8.16 8 36.87 21 0.0883 1.01 31 33.1 0.38 7 2.5203 10.51 9 36.87 17 0.0880 1.00 28 33.9 0.44 9 2.5161 8.56 10 37.13 18 0.0910 1.08 23 30.8 0.38 6 2.4266 8.97 11 37.19 20 0.0883 1.04 32 34.1 0.38 7 2.6191 9.92 12 37.39 19 0.0910 0.98 29 30.5 0.38 9 2.6147 11.29 13 37.41 19 0.0889 0.99 31 33.4 0.43 8 2.6678 9.67 14 37.52 21 0.0890 1.07 36 33.9 0.35 8 2.6125 11.34 15 37.53 20 0.0898 1.03 33 32.9 0.37 8 2.3954 9.08 16 37.70 16 0.0880 0.95 39 34.9 0.43 6 2.2932 8.31 17 37.78 19 0.0887 1.01 37 34.2 0.40 9 2.6799 11.40 18 37.82 19 0.0880 0.96 38 35.5 0.42 6 2.4200 9.19 19 37.89 22 0.0894 1.02 39 33.4 0.38 8 2.7198 11.61 20 37.93 20 0.0912 1.00 26 31.4 0.42 5 2.4121 9.12 Ave 36.86 19 0.0888 1.01 32 32.1 0.39 7 2.5147 9.80 +/- 1.12 2 0.0016 0.04 5 2.3 0.03 1 0.1311 1.12 Min 33.90 16 0.0841 0.95 23 27.7 0.35 5 2.2932 8.16 Max 37.93 23 0.0912 1.08 39 35.5 0.47 10 2.7198 11.61 Cut 0.60 0.20 5.00 Overview file "cycle3.ovw" written. PDB coordinate file "cycle3.pdb" written, 20 conformers. Computation time for cycle 3: 293 s =================== NOE assignment cycle 4 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. 1012 of 1012 peaks, 1012 of 1012 assignments selected. Volume of 1012 peaks set. Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. 1891 of 2903 peaks, 1891 of 2903 assignments selected. Volume of 1891 peaks set. Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. 251 of 3154 peaks, 251 of 3154 assignments selected. Volume of 251 peaks set. Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% 3154 of 3154 peaks, 3154 of 3154 assignments selected. 0 of 3154 peaks, 0 of 3154 assignments selected. Assignment of 3154 peaks deleted. 3154 of 3154 peaks, 3154 of 3154 assignments selected. Distance constraint file "cycle3.upl" read, 1810 upper limits, 2304 assignments. PDB coordinate file "cycle3.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. 1759 upper limits added, 10/27 at lower/upper bound, average 4.05 A. 487 duplicate distance constraints deleted. 390 distance constraints deleted. 1101 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle4.upl" written, 1764 upper limits, 2202 assignments. Distance bounds: -2.99 A: 38 2.2% 3.00-3.99 A: 640 36.3% 4.00-4.99 A: 876 49.7% 5.00-5.99 A: 208 11.8% 6.00- A: 0 0.0% All: 1764 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Distance constraint file "cycle4.upl" read, 1764 upper limits, 2202 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 36 s, f = 4.86143. Structure annealed in 37 s, f = 8.91113. Structure annealed in 36 s, f = 5.58664. Structure annealed in 35 s, f = 4.39635. Structure annealed in 36 s, f = 8.42043. Structure annealed in 35 s, f = 6.91466. Structure annealed in 37 s, f = 4.92648. Structure annealed in 38 s, f = 7.31979. Structure annealed in 36 s, f = 5.52538. Structure annealed in 36 s, f = 9.07976. Structure annealed in 36 s, f = 5.62084. Structure annealed in 39 s, f = 11.5783. Structure annealed in 35 s, f = 5.34898. Structure annealed in 36 s, f = 10.7540. Structure annealed in 36 s, f = 6.93162. Structure annealed in 38 s, f = 9.69892. Structure annealed in 36 s, f = 4.48315. Structure annealed in 35 s, f = 7.34999. Structure annealed in 37 s, f = 3.40593. Structure annealed in 35 s, f = 5.39860. Structure annealed in 37 s, f = 3.92168. Structure annealed in 37 s, f = 7.18051. Structure annealed in 37 s, f = 7.05600. Structure annealed in 36 s, f = 5.65312. Structure annealed in 37 s, f = 16.7701. Structure annealed in 36 s, f = 14.8145. Structure annealed in 37 s, f = 4.42717. Structure annealed in 36 s, f = 5.82758. Structure annealed in 38 s, f = 4.72593. Structure annealed in 37 s, f = 5.99843. Structure annealed in 37 s, f = 5.22414. Structure annealed in 39 s, f = 7.11361. Structure annealed in 35 s, f = 10.2328. Structure annealed in 35 s, f = 5.49718. Structure annealed in 37 s, f = 6.50350. Structure annealed in 37 s, f = 6.85798. Structure annealed in 35 s, f = 3.04214. Structure annealed in 37 s, f = 5.87997. Structure annealed in 36 s, f = 7.33154. Structure annealed in 37 s, f = 8.26228. Structure annealed in 36 s, f = 4.00918. Structure annealed in 37 s, f = 5.13785. Structure annealed in 36 s, f = 6.85604. Structure annealed in 38 s, f = 3.53292. Structure annealed in 37 s, f = 8.68382. Structure annealed in 37 s, f = 7.15248. Structure annealed in 38 s, f = 3.32603. Structure annealed in 38 s, f = 23.9003. Structure annealed in 35 s, f = 9.04211. Structure annealed in 35 s, f = 5.25960. Structure annealed in 37 s, f = 7.30111. Structure annealed in 35 s, f = 7.83840. Structure annealed in 37 s, f = 4.46038. Structure annealed in 37 s, f = 6.98452. Structure annealed in 35 s, f = 6.53528. Structure annealed in 35 s, f = 6.95158. Structure annealed in 36 s, f = 6.38898. Structure annealed in 37 s, f = 5.54225. Structure annealed in 36 s, f = 5.03042. Structure annealed in 36 s, f = 4.27518. Structure annealed in 37 s, f = 5.10269. Structure annealed in 37 s, f = 4.83220. Structure annealed in 38 s, f = 7.08862. Structure annealed in 39 s, f = 78.5059. Structure annealed in 35 s, f = 10.5757. Structure annealed in 35 s, f = 5.83176. Structure annealed in 35 s, f = 4.98431. Structure annealed in 37 s, f = 13.8881. Structure annealed in 37 s, f = 8.76627. Structure annealed in 36 s, f = 5.72217. Structure annealed in 38 s, f = 98.5275. Structure annealed in 36 s, f = 11.2904. Structure annealed in 37 s, f = 4.57934. Structure annealed in 36 s, f = 3.96526. Structure annealed in 36 s, f = 6.15463. Structure annealed in 37 s, f = 8.04306. Structure annealed in 36 s, f = 6.34667. Structure annealed in 38 s, f = 6.55176. Structure annealed in 37 s, f = 9.46928. Structure annealed in 37 s, f = 5.28697. Structure annealed in 36 s, f = 15.1581. Structure annealed in 35 s, f = 4.53557. Structure annealed in 36 s, f = 7.19388. Structure annealed in 39 s, f = 43.6615. Structure annealed in 35 s, f = 4.77713. Structure annealed in 36 s, f = 5.26923. Structure annealed in 36 s, f = 4.66217. Structure annealed in 37 s, f = 9.82791. Structure annealed in 37 s, f = 5.10059. Structure annealed in 36 s, f = 5.62649. Structure annealed in 38 s, f = 9.02318. Structure annealed in 37 s, f = 5.40386. Structure annealed in 37 s, f = 5.76448. Structure annealed in 35 s, f = 4.38158. Structure annealed in 35 s, f = 6.63484. Structure annealed in 35 s, f = 8.09989. Structure annealed in 30 s, f = 5.55399. Structure annealed in 30 s, f = 7.76598. Structure annealed in 36 s, f = 12.2428. Structure annealed in 35 s, f = 5.30130. 100 structures finished in 255 s (2 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 3.04 4 0.0208 0.39 3 9.4 0.30 0 0.7951 3.35 2 3.33 3 0.0217 0.38 4 9.9 0.30 0 0.7217 3.36 3 3.41 7 0.0246 0.43 2 9.0 0.29 0 0.6858 2.74 4 3.53 5 0.0230 0.46 3 10.8 0.31 0 0.7709 3.38 5 3.92 8 0.0266 0.45 2 9.9 0.31 0 0.6655 2.91 6 3.97 6 0.0245 0.46 5 10.2 0.32 0 0.8009 4.13 7 4.01 6 0.0273 0.63 3 8.5 0.32 0 0.8193 2.82 8 4.28 6 0.0262 0.49 3 11.9 0.29 0 0.7547 3.37 9 4.38 9 0.0275 0.49 2 10.8 0.30 0 0.8488 3.34 10 4.40 7 0.0250 0.43 6 12.2 0.32 0 0.7625 2.62 11 4.43 5 0.0265 0.58 4 11.4 0.35 0 0.7555 3.43 12 4.46 7 0.0261 0.45 4 11.6 0.34 0 0.9192 4.13 13 4.48 6 0.0252 0.43 4 12.0 0.30 0 0.9603 3.66 14 4.54 8 0.0250 0.46 8 11.8 0.31 0 0.7062 3.39 15 4.58 8 0.0270 0.46 5 12.1 0.31 0 0.9361 3.83 16 4.66 5 0.0268 0.43 3 12.0 0.31 2 1.2941 6.19 17 4.73 7 0.0277 0.43 3 11.5 0.30 0 1.1956 4.51 18 4.78 6 0.0276 0.42 4 11.8 0.30 1 1.0361 5.14 19 4.83 10 0.0292 0.43 3 11.2 0.30 1 1.1457 5.39 20 4.86 6 0.0244 0.50 8 13.0 0.30 2 1.9455 15.16 Ave 4.23 6 0.0256 0.46 4 11.0 0.31 0 0.9260 4.34 +/- 0.53 2 0.0021 0.06 2 1.2 0.02 1 0.2902 2.64 Min 3.04 3 0.0208 0.38 2 8.5 0.29 0 0.6655 2.62 Max 4.86 10 0.0292 0.63 8 13.0 0.35 2 1.9455 15.16 Cut 0.30 0.20 5.00 Overview file "cycle4.ovw" written. PDB coordinate file "cycle4.pdb" written, 20 conformers. Computation time for cycle 4: 286 s =================== NOE assignment cycle 5 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. 1012 of 1012 peaks, 1012 of 1012 assignments selected. Volume of 1012 peaks set. Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. 1891 of 2903 peaks, 1891 of 2903 assignments selected. Volume of 1891 peaks set. Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. 251 of 3154 peaks, 251 of 3154 assignments selected. Volume of 251 peaks set. Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% 3154 of 3154 peaks, 3154 of 3154 assignments selected. 0 of 3154 peaks, 0 of 3154 assignments selected. Assignment of 3154 peaks deleted. 3154 of 3154 peaks, 3154 of 3154 assignments selected. Distance constraint file "cycle4.upl" read, 1764 upper limits, 2202 assignments. PDB coordinate file "cycle4.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. 1755 upper limits added, 10/35 at lower/upper bound, average 4.07 A. 511 duplicate distance constraints deleted. 380 distance constraints deleted. 1035 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle5.upl" written, 1728 upper limits, 2070 assignments. Distance bounds: -2.99 A: 42 2.4% 3.00-3.99 A: 626 36.2% 4.00-4.99 A: 816 47.2% 5.00-5.99 A: 242 14.0% 6.00- A: 0 0.0% All: 1728 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Distance constraint file "cycle5.upl" read, 1728 upper limits, 2070 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 35 s, f = 12.4905. Structure annealed in 37 s, f = 3.26718. Structure annealed in 36 s, f = 4.65558. Structure annealed in 34 s, f = 2.96853. Structure annealed in 36 s, f = 3.65553. Structure annealed in 35 s, f = 2.57761. Structure annealed in 36 s, f = 3.06221. Structure annealed in 36 s, f = 3.24901. Structure annealed in 35 s, f = 5.82913. Structure annealed in 35 s, f = 2.76009. Structure annealed in 35 s, f = 4.83944. Structure annealed in 38 s, f = 7.02802. Structure annealed in 34 s, f = 6.25273. Structure annealed in 36 s, f = 3.03234. Structure annealed in 37 s, f = 69.6657. Structure annealed in 35 s, f = 2.76382. Structure annealed in 35 s, f = 102.137. Structure annealed in 35 s, f = 6.26844. Structure annealed in 36 s, f = 75.9580. Structure annealed in 35 s, f = 3.16998. Structure annealed in 35 s, f = 6.66942. Structure annealed in 36 s, f = 8.79006. Structure annealed in 36 s, f = 7.34494. Structure annealed in 38 s, f = 130.063. Structure annealed in 37 s, f = 5.60602. Structure annealed in 36 s, f = 2.57270. Structure annealed in 35 s, f = 3.91468. Structure annealed in 36 s, f = 4.47604. Structure annealed in 37 s, f = 69.5332. Structure annealed in 35 s, f = 2.95917. Structure annealed in 36 s, f = 5.31294. Structure annealed in 36 s, f = 7.04217. Structure annealed in 35 s, f = 3.84702. Structure annealed in 36 s, f = 7.76444. Structure annealed in 34 s, f = 2.18043. Structure annealed in 36 s, f = 1.71648. Structure annealed in 35 s, f = 2.84651. Structure annealed in 35 s, f = 4.30791. Structure annealed in 36 s, f = 1.97313. Structure annealed in 36 s, f = 2.81703. Structure annealed in 36 s, f = 5.26539. Structure annealed in 36 s, f = 3.80891. Structure annealed in 35 s, f = 4.77359. Structure annealed in 36 s, f = 3.49575. Structure annealed in 38 s, f = 4.16176. Structure annealed in 35 s, f = 2.96039. Structure annealed in 37 s, f = 1.97802. Structure annealed in 35 s, f = 4.88156. Structure annealed in 35 s, f = 3.22805. Structure annealed in 34 s, f = 4.92169. Structure annealed in 36 s, f = 4.70105. Structure annealed in 35 s, f = 30.5177. Structure annealed in 35 s, f = 3.25140. Structure annealed in 36 s, f = 6.10600. Structure annealed in 36 s, f = 2.93785. Structure annealed in 35 s, f = 3.62111. Structure annealed in 36 s, f = 3.91860. Structure annealed in 37 s, f = 5.75679. Structure annealed in 35 s, f = 4.00985. Structure annealed in 36 s, f = 6.48266. Structure annealed in 37 s, f = 4.60556. Structure annealed in 35 s, f = 2.69495. Structure annealed in 37 s, f = 2.37800. Structure annealed in 38 s, f = 2.80217. Structure annealed in 35 s, f = 4.15591. Structure annealed in 34 s, f = 1.55903. Structure annealed in 36 s, f = 3.23059. Structure annealed in 35 s, f = 2.27850. Structure annealed in 36 s, f = 3.44224. Structure annealed in 36 s, f = 3.50375. Structure annealed in 35 s, f = 3.28777. Structure annealed in 36 s, f = 1.49686. Structure annealed in 35 s, f = 9.00005. Structure annealed in 36 s, f = 9.73317. Structure annealed in 35 s, f = 3.84914. Structure annealed in 36 s, f = 75.0551. Structure annealed in 35 s, f = 67.9397. Structure annealed in 36 s, f = 7.55784. Structure annealed in 37 s, f = 4.50037. Structure annealed in 36 s, f = 1.93893. Structure annealed in 34 s, f = 3.41203. Structure annealed in 35 s, f = 5.49087. Structure annealed in 35 s, f = 17.9270. Structure annealed in 36 s, f = 2.09010. Structure annealed in 35 s, f = 1.51962. Structure annealed in 35 s, f = 6.84514. Structure annealed in 35 s, f = 2.36749. Structure annealed in 36 s, f = 2.60863. Structure annealed in 35 s, f = 3.12931. Structure annealed in 35 s, f = 5.00299. Structure annealed in 36 s, f = 16.6606. Structure annealed in 35 s, f = 2.24014. Structure annealed in 36 s, f = 8.18838. Structure annealed in 36 s, f = 4.73729. Structure annealed in 34 s, f = 1.63153. Structure annealed in 35 s, f = 8.88816. Structure annealed in 29 s, f = 3.21082. Structure annealed in 34 s, f = 1.81265. Structure annealed in 35 s, f = 4.49737. Structure annealed in 29 s, f = 6.88596. 100 structures finished in 251 s (2 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 1.50 16 0.0133 0.30 3 6.2 0.24 0 0.8654 3.80 2 1.52 13 0.0121 0.25 4 5.8 0.27 0 0.6634 3.76 3 1.56 17 0.0150 0.30 2 5.5 0.27 0 0.6771 3.77 4 1.63 12 0.0137 0.30 3 6.5 0.21 0 0.8323 4.01 5 1.72 19 0.0170 0.36 2 5.4 0.21 0 0.5673 2.48 6 1.81 19 0.0155 0.28 1 6.1 0.24 1 1.0049 7.91 7 1.94 21 0.0170 0.30 2 6.3 0.30 0 0.6588 2.88 8 1.97 22 0.0166 0.30 2 6.2 0.27 0 0.7266 3.82 9 1.98 16 0.0152 0.48 2 6.6 0.29 0 0.8951 4.17 10 2.09 20 0.0168 0.30 2 7.0 0.29 0 0.6369 3.84 11 2.18 21 0.0176 0.30 2 6.7 0.28 0 0.8421 4.25 12 2.24 19 0.0172 0.43 3 7.0 0.30 0 0.6965 3.82 13 2.28 22 0.0174 0.34 3 7.8 0.30 0 0.6769 3.85 14 2.37 23 0.0171 0.27 3 8.1 0.29 0 0.8920 4.04 15 2.38 11 0.0135 0.46 4 7.9 0.36 0 0.7200 3.78 16 2.57 21 0.0168 0.30 4 8.5 0.28 0 0.8188 4.09 17 2.58 17 0.0166 0.32 4 8.6 0.28 0 0.8613 3.95 18 2.61 18 0.0163 0.35 4 8.3 0.32 0 0.8552 4.01 19 2.69 22 0.0183 0.40 5 8.8 0.28 0 0.8927 3.81 20 2.76 25 0.0167 0.29 6 9.4 0.35 0 0.8339 3.81 Ave 2.12 19 0.0160 0.33 3 7.1 0.28 0 0.7809 3.99 +/- 0.40 4 0.0016 0.06 1 1.2 0.04 0 0.1114 0.98 Min 1.50 11 0.0121 0.25 1 5.4 0.21 0 0.5673 2.48 Max 2.76 25 0.0183 0.48 6 9.4 0.36 1 1.0049 7.91 Cut 0.10 0.20 5.00 Overview file "cycle5.ovw" written. PDB coordinate file "cycle5.pdb" written, 20 conformers. Computation time for cycle 5: 281 s =================== NOE assignment cycle 6 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. 1012 of 1012 peaks, 1012 of 1012 assignments selected. Volume of 1012 peaks set. Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. 1891 of 2903 peaks, 1891 of 2903 assignments selected. Volume of 1891 peaks set. Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. 251 of 3154 peaks, 251 of 3154 assignments selected. Volume of 251 peaks set. Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% 3154 of 3154 peaks, 3154 of 3154 assignments selected. 0 of 3154 peaks, 0 of 3154 assignments selected. Assignment of 3154 peaks deleted. 3154 of 3154 peaks, 3154 of 3154 assignments selected. Distance constraint file "cycle5.upl" read, 1728 upper limits, 2070 assignments. PDB coordinate file "cycle5.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. 1752 upper limits added, 9/36 at lower/upper bound, average 4.08 A. 526 duplicate distance constraints deleted. 377 distance constraints deleted. 979 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle6.upl" written, 1698 upper limits, 1958 assignments. Distance bounds: -2.99 A: 38 2.2% 3.00-3.99 A: 610 35.9% 4.00-4.99 A: 782 46.1% 5.00-5.99 A: 266 15.7% 6.00- A: 0 0.0% All: 1698 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Distance constraint file "cycle6.upl" read, 1698 upper limits, 1958 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 37 s, f = 59.0049. Structure annealed in 34 s, f = 2.57598. Structure annealed in 35 s, f = 2.30770. Structure annealed in 35 s, f = 8.62922. Structure annealed in 34 s, f = 1.46852. Structure annealed in 36 s, f = 1.65433. Structure annealed in 38 s, f = 3.66108. Structure annealed in 38 s, f = 10.7194. Structure annealed in 36 s, f = 3.07230. Structure annealed in 36 s, f = 11.5993. Structure annealed in 35 s, f = 1.11042. Structure annealed in 37 s, f = 2.06287. Structure annealed in 35 s, f = 1.21212. Structure annealed in 34 s, f = 3.37709. Structure annealed in 35 s, f = 3.90766. Structure annealed in 36 s, f = 2.17573. Structure annealed in 36 s, f = 3.24307. Structure annealed in 34 s, f = 1.51683. Structure annealed in 35 s, f = 1.27581. Structure annealed in 36 s, f = 4.93722. Structure annealed in 36 s, f = 1.75146. Structure annealed in 36 s, f = 3.11402. Structure annealed in 35 s, f = 1.88181. Structure annealed in 35 s, f = 5.66510. Structure annealed in 36 s, f = 1.00421. Structure annealed in 35 s, f = 2.26160. Structure annealed in 34 s, f = 2.95194. Structure annealed in 37 s, f = 2.00097. Structure annealed in 35 s, f = 3.77561. Structure annealed in 35 s, f = 2.62488. Structure annealed in 37 s, f = 2.44208. Structure annealed in 37 s, f = 5.91791. Structure annealed in 36 s, f = 3.37595. Structure annealed in 36 s, f = 2.06841. Structure annealed in 34 s, f = 1.69062. Structure annealed in 35 s, f = 1.65441. Structure annealed in 36 s, f = 1.73205. Structure annealed in 36 s, f = 1.94089. Structure annealed in 35 s, f = 1.58271. Structure annealed in 35 s, f = 2.21549. Structure annealed in 35 s, f = 10.6195. Structure annealed in 35 s, f = 3.16089. Structure annealed in 35 s, f = 21.3002. Structure annealed in 35 s, f = 1.31999. Structure annealed in 36 s, f = 2.07152. Structure annealed in 36 s, f = 3.19588. Structure annealed in 35 s, f = 0.902187. Structure annealed in 36 s, f = 2.79875. Structure annealed in 35 s, f = 1.51920. Structure annealed in 35 s, f = 1.39158. Structure annealed in 35 s, f = 4.18515. Structure annealed in 36 s, f = 56.3875. Structure annealed in 34 s, f = 9.68432. Structure annealed in 34 s, f = 3.83528. Structure annealed in 35 s, f = 1.18793. Structure annealed in 36 s, f = 47.9928. Structure annealed in 34 s, f = 2.92967. Structure annealed in 36 s, f = 2.07667. Structure annealed in 36 s, f = 1.34757. Structure annealed in 35 s, f = 1.84040. Structure annealed in 37 s, f = 2.12293. Structure annealed in 37 s, f = 4.20661. Structure annealed in 37 s, f = 2.70778. Structure annealed in 36 s, f = 3.64148. Structure annealed in 36 s, f = 2.75984. Structure annealed in 34 s, f = 1.03215. Structure annealed in 35 s, f = 2.19586. Structure annealed in 36 s, f = 9.84706. Structure annealed in 34 s, f = 0.996293. Structure annealed in 35 s, f = 1.87832. Structure annealed in 35 s, f = 0.674701. Structure annealed in 36 s, f = 2.32005. Structure annealed in 35 s, f = 3.40115. Structure annealed in 35 s, f = 1.02097. Structure annealed in 36 s, f = 1.89629. Structure annealed in 36 s, f = 2.43299. Structure annealed in 38 s, f = 70.6862. Structure annealed in 36 s, f = 3.85379. Structure annealed in 36 s, f = 9.18520. Structure annealed in 36 s, f = 1.21023. Structure annealed in 36 s, f = 2.45405. Structure annealed in 35 s, f = 2.70938. Structure annealed in 35 s, f = 81.8739. Structure annealed in 36 s, f = 41.6952. Structure annealed in 36 s, f = 2.20896. Structure annealed in 34 s, f = 1.25157. Structure annealed in 35 s, f = 4.48425. Structure annealed in 35 s, f = 2.53505. Structure annealed in 36 s, f = 1.21906. Structure annealed in 34 s, f = 3.96696. Structure annealed in 35 s, f = 2.73378. Structure annealed in 36 s, f = 2.05348. Structure annealed in 37 s, f = 0.902523. Structure annealed in 38 s, f = 0.812104. Structure annealed in 34 s, f = 0.749050. Structure annealed in 33 s, f = 2.73202. Structure annealed in 34 s, f = 2.76354. Structure annealed in 34 s, f = 1.37307. Structure annealed in 29 s, f = 3.42296. Structure annealed in 28 s, f = 14.8832. 100 structures finished in 249 s (2 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.67 1 0.0050 0.11 0 4.1 0.19 0 0.4411 2.01 2 0.75 7 0.0099 0.36 0 3.3 0.18 0 0.2515 1.14 3 0.81 3 0.0094 0.32 0 3.8 0.19 0 0.2511 1.22 4 0.90 4 0.0093 0.35 0 4.4 0.20 0 0.3818 2.11 5 0.90 9 0.0089 0.15 1 4.6 0.21 0 0.4183 2.10 6 1.00 4 0.0107 0.38 2 4.2 0.21 0 0.4213 2.32 7 1.00 2 0.0057 0.20 2 4.6 0.27 0 0.3538 2.01 8 1.02 4 0.0078 0.23 2 4.1 0.32 0 0.4610 2.00 9 1.03 4 0.0102 0.35 1 4.9 0.22 0 0.3839 1.94 10 1.11 6 0.0079 0.21 4 4.6 0.27 0 0.3744 2.01 11 1.19 5 0.0077 0.24 3 5.9 0.27 0 0.5277 2.48 12 1.21 9 0.0099 0.22 3 5.8 0.21 0 0.5185 2.15 13 1.21 5 0.0082 0.20 1 5.8 0.30 0 0.5237 2.34 14 1.22 8 0.0091 0.21 2 5.2 0.25 0 0.3095 1.85 15 1.25 4 0.0092 0.30 1 5.2 0.32 0 0.5578 2.25 16 1.28 7 0.0106 0.36 2 5.0 0.27 0 0.4630 2.37 17 1.32 11 0.0134 0.36 2 5.3 0.21 0 0.5397 3.12 18 1.35 7 0.0111 0.34 2 5.1 0.32 0 0.6431 3.71 19 1.37 5 0.0099 0.36 5 5.1 0.29 0 0.5343 2.18 20 1.39 10 0.0119 0.33 3 5.3 0.32 0 0.4370 2.03 Ave 1.10 6 0.0093 0.28 2 4.8 0.25 0 0.4396 2.17 +/- 0.21 3 0.0019 0.08 1 0.7 0.05 0 0.1008 0.54 Min 0.67 1 0.0050 0.11 0 3.3 0.18 0 0.2511 1.14 Max 1.39 11 0.0134 0.38 5 5.9 0.32 0 0.6431 3.71 Cut 0.10 0.20 5.00 Overview file "cycle6.ovw" written. PDB coordinate file "cycle6.pdb" written, 20 conformers. Computation time for cycle 6: 278 s =================== NOE assignment cycle 7 =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. 1012 of 1012 peaks, 1012 of 1012 assignments selected. Volume of 1012 peaks set. Calibration constant for peak list 1: 1.03E+07 Upper limit set for 1012 peaks. Distance bounds: -2.99 A: 151 14.9% 3.00-3.99 A: 420 41.5% 4.00-4.99 A: 418 41.3% 5.00-5.99 A: 22 2.2% 6.00- A: 0 0.0% All: 1012 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "c13no.peaks" read, 1891 peaks, 1241 assignments. 1891 of 2903 peaks, 1891 of 2903 assignments selected. Volume of 1891 peaks set. Calibration constant for peak list 2: 6.58E+06 Upper limit set for 1891 peaks. Distance bounds: -2.99 A: 395 20.9% 3.00-3.99 A: 693 36.6% 4.00-4.99 A: 662 35.0% 5.00-5.99 A: 138 7.3% 6.00- A: 0 0.0% All: 1891 100.0% Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. *** WARNING: Assignment of peak 322 not found in chemical shift list. Peak list "c13noar.peaks" read, 251 peaks, 133 assignments. 251 of 3154 peaks, 251 of 3154 assignments selected. Volume of 251 peaks set. Calibration constant for peak list 3: 5.54E+06 Upper limit set for 251 peaks. Distance bounds: -2.99 A: 48 19.1% 3.00-3.99 A: 94 37.5% 4.00-4.99 A: 103 41.0% 5.00-5.99 A: 5 2.0% 6.00- A: 0 0.0% All: 251 100.0% 3154 of 3154 peaks, 3154 of 3154 assignments selected. 0 of 3154 peaks, 0 of 3154 assignments selected. Assignment of 3154 peaks deleted. 3154 of 3154 peaks, 3154 of 3154 assignments selected. Distance constraint file "cycle6.upl" read, 1698 upper limits, 1958 assignments. PDB coordinate file "cycle6.pdb" read, 20 conformers. Distance constraint file "cycle0.upl" read, 20765 upper limits, 20765 assignments. 1012 of 3154 peaks, 1104 of 3672 assignments selected. Peak list "n15no-cycle7.peaks" written, 1012 peaks, 722 assignments. Peak list "n15no-cycle7-ref.peaks" written, 1012 peaks, 573 assignments. 1891 of 3154 peaks, 2263 of 3672 assignments selected. Peak list "c13no-cycle7.peaks" written, 1891 peaks, 1637 assignments. Peak list "c13no-cycle7-ref.peaks" written, 1891 peaks, 1241 assignments. 251 of 3154 peaks, 305 of 3672 assignments selected. Peak list "c13noar-cycle7.peaks" written, 251 peaks, 207 assignments. Peak list "c13noar-cycle7-ref.peaks" written, 251 peaks, 132 assignments. 1746 upper limits added, 9/37 at lower/upper bound, average 4.08 A. 519 duplicate distance constraints deleted. 171 ambiguous distance constraints replaced by 275 unambiguous ones. 475 distance constraints deleted. 856 symmetric dimer distance constraints added. 0 distance constraints deleted. Distance constraint file "cycle7.upl" written, 1712 upper limits, 1712 assignments. Distance bounds: -2.99 A: 32 1.9% 3.00-3.99 A: 578 33.8% 4.00-4.99 A: 740 43.2% 5.00-5.99 A: 362 21.1% 6.00- A: 0 0.0% All: 1712 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 Distance constraint file "cycle7.upl" read, 1712 upper limits, 1712 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 35 s, f = 1.13163. Structure annealed in 34 s, f = 3.29561. Structure annealed in 35 s, f = 1.11333. Structure annealed in 34 s, f = 3.80550. Structure annealed in 35 s, f = 1.76550. Structure annealed in 33 s, f = 5.74700. Structure annealed in 36 s, f = 4.26518. Structure annealed in 36 s, f = 2.15078. Structure annealed in 33 s, f = 2.78281. Structure annealed in 35 s, f = 1.33829. Structure annealed in 35 s, f = 9.84445. Structure annealed in 38 s, f = 67.1693. Structure annealed in 35 s, f = 4.13049. Structure annealed in 33 s, f = 1.53806. Structure annealed in 34 s, f = 7.80938. Structure annealed in 35 s, f = 10.2634. Structure annealed in 32 s, f = 3.56272. Structure annealed in 35 s, f = 1.36773. Structure annealed in 35 s, f = 2.50149. Structure annealed in 34 s, f = 3.71353. Structure annealed in 35 s, f = 5.82208. Structure annealed in 33 s, f = 1.42229. Structure annealed in 35 s, f = 1.81136. Structure annealed in 34 s, f = 0.773980. Structure annealed in 36 s, f = 1.48212. Structure annealed in 37 s, f = 72.5457. Structure annealed in 35 s, f = 39.8973. Structure annealed in 35 s, f = 3.92612. Structure annealed in 33 s, f = 1.60759. Structure annealed in 35 s, f = 1.94741. Structure annealed in 35 s, f = 0.697659. Structure annealed in 36 s, f = 2.00813. Structure annealed in 33 s, f = 4.05129. Structure annealed in 34 s, f = 2.21779. Structure annealed in 34 s, f = 8.67144. Structure annealed in 35 s, f = 3.56996. Structure annealed in 34 s, f = 2.83166. Structure annealed in 33 s, f = 3.11636. Structure annealed in 34 s, f = 3.58750. Structure annealed in 33 s, f = 1.93036. Structure annealed in 35 s, f = 1.36565. Structure annealed in 33 s, f = 2.65407. Structure annealed in 35 s, f = 11.4102. Structure annealed in 36 s, f = 4.51679. Structure annealed in 35 s, f = 2.27495. Structure annealed in 36 s, f = 2.17501. Structure annealed in 35 s, f = 1.34014. Structure annealed in 36 s, f = 1.10136. Structure annealed in 33 s, f = 1.27257. Structure annealed in 34 s, f = 1.40736. Structure annealed in 33 s, f = 2.04269. Structure annealed in 34 s, f = 1.13291. Structure annealed in 35 s, f = 3.88071. Structure annealed in 34 s, f = 2.12700. Structure annealed in 33 s, f = 1.04923. Structure annealed in 36 s, f = 87.4051. Structure annealed in 34 s, f = 2.33746. Structure annealed in 33 s, f = 0.976398. Structure annealed in 35 s, f = 2.67217. Structure annealed in 36 s, f = 1.85723. Structure annealed in 37 s, f = 76.4009. Structure annealed in 34 s, f = 1.84702. Structure annealed in 35 s, f = 9.98583. Structure annealed in 37 s, f = 6.34384. Structure annealed in 33 s, f = 2.72760. Structure annealed in 33 s, f = 1.98638. Structure annealed in 35 s, f = 2.53637. Structure annealed in 35 s, f = 2.97031. Structure annealed in 35 s, f = 1.86063. Structure annealed in 35 s, f = 4.98988. Structure annealed in 34 s, f = 4.16679. Structure annealed in 36 s, f = 74.3796. Structure annealed in 33 s, f = 1.41519. Structure annealed in 36 s, f = 16.0433. Structure annealed in 36 s, f = 3.58900. Structure annealed in 35 s, f = 2.54352. Structure annealed in 35 s, f = 3.22484. Structure annealed in 35 s, f = 1.90749. Structure annealed in 37 s, f = 3.08724. Structure annealed in 35 s, f = 10.6898. Structure annealed in 33 s, f = 4.15853. Structure annealed in 34 s, f = 0.831010. Structure annealed in 34 s, f = 1.37716. Structure annealed in 36 s, f = 43.0263. Structure annealed in 36 s, f = 10.1435. Structure annealed in 34 s, f = 5.50339. Structure annealed in 34 s, f = 7.05829. Structure annealed in 34 s, f = 6.69711. Structure annealed in 33 s, f = 3.14154. Structure annealed in 34 s, f = 2.88389. Structure annealed in 35 s, f = 4.02545. Structure annealed in 34 s, f = 16.4421. Structure annealed in 36 s, f = 2.81892. Structure annealed in 34 s, f = 1.65094. Structure annealed in 34 s, f = 0.849712. Structure annealed in 35 s, f = 4.22513. Structure annealed in 29 s, f = 11.5175. Structure annealed in 33 s, f = 4.24169. Structure annealed in 29 s, f = 2.24125. Structure annealed in 33 s, f = 7.74458. 100 structures finished in 245 s (2 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.70 4 0.0076 0.25 0 3.6 0.19 0 0.5820 4.48 2 0.77 2 0.0074 0.24 0 4.0 0.18 0 0.2547 1.44 3 0.83 4 0.0070 0.20 0 4.3 0.18 0 0.2956 1.80 4 0.85 6 0.0080 0.14 1 4.1 0.27 0 0.4639 2.43 5 0.98 4 0.0074 0.23 1 4.6 0.32 0 0.4839 3.81 6 1.05 7 0.0092 0.18 2 4.5 0.27 0 0.4583 2.71 7 1.10 3 0.0070 0.23 2 4.4 0.31 0 0.2510 1.36 8 1.11 13 0.0127 0.22 0 4.9 0.19 0 0.5077 2.65 9 1.13 6 0.0113 0.31 1 4.9 0.21 0 0.3220 2.29 10 1.13 11 0.0113 0.22 0 5.1 0.20 0 0.4904 3.72 11 1.27 9 0.0123 0.30 2 4.9 0.29 0 0.3601 1.77 12 1.34 11 0.0129 0.43 1 4.9 0.27 0 0.4546 2.51 13 1.34 6 0.0119 0.36 3 5.2 0.29 0 0.3958 2.64 14 1.37 7 0.0112 0.28 3 5.7 0.29 0 0.4915 2.59 15 1.37 8 0.0151 0.42 1 4.7 0.21 0 0.3785 1.74 16 1.38 5 0.0129 0.42 2 5.1 0.27 0 0.5786 4.43 17 1.41 7 0.0117 0.43 4 5.3 0.28 0 0.2645 1.66 18 1.42 9 0.0126 0.29 2 5.3 0.27 0 0.3510 2.44 19 1.42 5 0.0088 0.19 4 5.7 0.32 0 0.3317 1.65 20 1.48 14 0.0120 0.23 1 6.5 0.27 0 0.4778 2.16 Ave 1.17 7 0.0105 0.28 2 4.9 0.25 0 0.4097 2.51 +/- 0.24 3 0.0024 0.09 1 0.6 0.05 0 0.1006 0.91 Min 0.70 2 0.0070 0.14 0 3.6 0.18 0 0.2510 1.36 Max 1.48 14 0.0151 0.43 4 6.5 0.32 0 0.5820 4.48 Cut 0.10 0.20 5.00 Overview file "cycle7.ovw" written. PDB coordinate file "cycle7.pdb" written, 20 conformers. Computation time for cycle 7: 275 s =================== Final structure calculation =================== Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 PDB coordinate file "cycle7.pdb" read, 20 conformers. Distance constraint file "cycle7.upl" read, 1712 upper limits, 1712 assignments. Chemical shift list "bc019267_dimer.prot" read, 1384 chemical shifts. Peak list "n15no.peaks" read, 1012 peaks, 573 assignments. Atoms with consistent swapping in 20 or more structures: TF gap # 1 5 10 15 20 37 PRO HD2 HD3 0.2892 20 -------------------- as input 41 PHE HB2 HB3 1.8428 20 -------------------- as input 45 LEU HB2 HB3 0.7683 20 ******************** swapped 52 ARG HD2 HD3 0.2718 20 -------------------- as input 54 LEU HB2 HB3 0.4741 20 ******************** swapped 56 CYS HB2 HB3 0.3544 20 -------------------- as input 58 ARG HB2 HB3 0.2800 20 -------------------- as input 60 PHE HB2 HB3 1.6385 20 -------------------- as input 61 ILE HG12 HG13 0.3729 20 ******************** swapped 65 ASN HB2 HB3 1.0533 20 ******************** swapped 67 LYS HB2 HB3 4.0369 20 -------------------- as input 67 LYS HG2 HG3 0.2079 20 -------------------- as input 69 HIS HB2 HB3 2.1102 20 -------------------- as input 70 PHE HB2 HB3 2.7200 20 ******************** swapped 76 LYS HB2 HB3 0.3719 20 ******************** swapped 77 LYS HG2 HG3 0.8313 20 -------------------- as input 237 PRO HD2 HD3 0.2795 20 -------------------- as input 241 PHE HB2 HB3 1.9110 20 -------------------- as input 242 ASP HB2 HB3 1.1610 20 -------------------- as input 245 LEU HB2 HB3 0.7973 20 ******************** swapped 254 LEU HB2 HB3 0.4852 20 ******************** swapped 256 CYS HB2 HB3 0.4823 20 -------------------- as input 258 ARG HB2 HB3 0.3174 20 -------------------- as input 260 PHE HB2 HB3 1.8301 20 -------------------- as input 261 ILE HG12 HG13 0.3530 20 ******************** swapped 265 ASN HB2 HB3 1.2480 20 ******************** swapped 266 LEU QD1 QD2 6.7790 20 ******************** swapped 267 LYS HB2 HB3 4.0062 20 -------------------- as input 267 LYS HG2 HG3 0.2033 20 -------------------- as input 269 HIS HB2 HB3 2.0042 20 -------------------- as input 270 PHE HB2 HB3 3.1891 20 ******************** swapped 276 LYS HB2 HB3 0.3722 20 ******************** swapped 277 LYS HG2 HG3 1.8331 20 -------------------- as input 279 LEU HB2 HB3 0.3188 20 ******************** swapped 279 LEU QD1 QD2 0.7789 20 ******************** swapped 35 stereo pairs assigned. Chemical shift list "bc019267_dimer-final.prot" written, 1384 chemical shifts. Macro file "finalstereo.cya" written, 35 stereospecific assignments. Too restrictive distance constraints: limit dmin dmax Upper QD PHE 70 - HZ PHE 70 3.85 4.26 4.26 Upper QD PHE 270 - HZ PHE 270 3.85 4.26 4.26 Number of modified constraints: 1823 Distance constraint file "final.upl" written, 1823 upper limits, 1823 assignments. Distance bounds: -2.99 A: 39 2.1% 3.00-3.99 A: 655 35.9% 4.00-4.99 A: 801 43.9% 5.00-5.99 A: 328 18.0% 6.00- A: 0 0.0% All: 1823 100.0% Library file "/s/src/cyana-2.0/lib/cyana.lib" read, 37 residue types. Sequence file "bc019267_dimer.seq" read, 167 residues. Symmetric dimer: Molecule 1: residues 36..102 Molecule 2: residues 236..302 35 stereospecific assignments defined. Distance constraint file "final.upl" read, 1823 upper limits, 1823 assignments. Angle constraint file "bc019267_dimer.aco" read, 92 constraints for 92 angles. 100 structures selected. 100 random structures created (seed 434726). Structure annealed in 37 s, f = 1.45906. Structure annealed in 38 s, f = 17.2466. Structure annealed in 37 s, f = 0.433814. Structure annealed in 35 s, f = 16.2041. Structure annealed in 37 s, f = 5.56098. Structure annealed in 36 s, f = 3.61515. Structure annealed in 36 s, f = 1.61824. Structure annealed in 37 s, f = 0.444602. Structure annealed in 35 s, f = 2.58434. Structure annealed in 35 s, f = 6.17446. Structure annealed in 36 s, f = 0.728664. Structure annealed in 37 s, f = 2.67331. Structure annealed in 36 s, f = 1.51995. Structure annealed in 35 s, f = 0.506417. Structure annealed in 36 s, f = 7.30141. Structure annealed in 35 s, f = 1.12047. Structure annealed in 34 s, f = 0.413406. Structure annealed in 36 s, f = 0.762248. Structure annealed in 37 s, f = 59.2720. Structure annealed in 35 s, f = 0.480901. Structure annealed in 36 s, f = 0.959377. Structure annealed in 37 s, f = 53.4616. Structure annealed in 37 s, f = 0.741343. Structure annealed in 35 s, f = 1.10135. Structure annealed in 37 s, f = 0.886253. Structure annealed in 37 s, f = 2.98785. Structure annealed in 36 s, f = 1.73943. Structure annealed in 36 s, f = 1.15674. Structure annealed in 35 s, f = 1.26481. Structure annealed in 35 s, f = 1.06485. Structure annealed in 37 s, f = 2.22572. Structure annealed in 35 s, f = 0.553789. Structure annealed in 35 s, f = 0.522939. Structure annealed in 35 s, f = 2.86995. Structure annealed in 36 s, f = 0.849675. Structure annealed in 36 s, f = 1.09885. Structure annealed in 35 s, f = 1.37399. Structure annealed in 36 s, f = 1.63111. Structure annealed in 36 s, f = 2.05975. Structure annealed in 38 s, f = 2.70992. Structure annealed in 35 s, f = 0.885923. Structure annealed in 37 s, f = 1.80504. Structure annealed in 35 s, f = 0.897999. Structure annealed in 35 s, f = 1.11299. Structure annealed in 37 s, f = 2.07973. Structure annealed in 36 s, f = 2.07876. Structure annealed in 37 s, f = 1.27071. Structure annealed in 37 s, f = 0.837274. Structure annealed in 35 s, f = 0.844379. Structure annealed in 35 s, f = 1.11332. Structure annealed in 37 s, f = 1.00748. Structure annealed in 34 s, f = 1.79886. Structure annealed in 35 s, f = 1.23012. Structure annealed in 36 s, f = 1.63264. Structure annealed in 37 s, f = 0.924212. Structure annealed in 36 s, f = 0.840682. Structure annealed in 36 s, f = 14.2724. Structure annealed in 37 s, f = 4.66746. Structure annealed in 37 s, f = 0.949777. Structure annealed in 35 s, f = 0.648632. Structure annealed in 37 s, f = 2.65389. Structure annealed in 36 s, f = 0.830354. Structure annealed in 37 s, f = 2.04695. Structure annealed in 37 s, f = 2.52545. Structure annealed in 35 s, f = 1.32102. Structure annealed in 36 s, f = 0.733994. Structure annealed in 36 s, f = 1.19856. Structure annealed in 35 s, f = 1.86638. Structure annealed in 37 s, f = 1.17048. Structure annealed in 37 s, f = 0.841787. Structure annealed in 37 s, f = 1.03080. Structure annealed in 36 s, f = 1.41612. Structure annealed in 37 s, f = 1.12384. Structure annealed in 36 s, f = 3.69819. Structure annealed in 36 s, f = 1.92293. Structure annealed in 36 s, f = 1.50894. Structure annealed in 36 s, f = 2.34303. Structure annealed in 37 s, f = 0.746899. Structure annealed in 36 s, f = 4.74598. Structure annealed in 38 s, f = 2.41048. Structure annealed in 35 s, f = 1.80534. Structure annealed in 35 s, f = 0.880799. Structure annealed in 35 s, f = 2.38927. Structure annealed in 38 s, f = 85.2369. Structure annealed in 35 s, f = 1.00394. Structure annealed in 37 s, f = 0.720075. Structure annealed in 37 s, f = 4.87741. Structure annealed in 37 s, f = 55.8519. Structure annealed in 36 s, f = 0.845221. Structure annealed in 35 s, f = 0.763086. Structure annealed in 36 s, f = 3.51963. Structure annealed in 37 s, f = 2.46731. Structure annealed in 37 s, f = 3.18642. Structure annealed in 36 s, f = 1.20545. Structure annealed in 35 s, f = 2.54945. Structure annealed in 36 s, f = 1.43545. Structure annealed in 31 s, f = 0.718377. Structure annealed in 30 s, f = 0.901713. Structure annealed in 29 s, f = 0.638619. Structure annealed in 30 s, f = 84.1368. 100 structures finished in 251 s (2 s/structure). Structural statistics: str target upper limits van der Waals torsion angles function # rms max # sum max # rms max 1 0.41 2 0.0040 0.14 0 2.9 0.18 0 0.2648 1.73 2 0.43 1 0.0052 0.27 0 2.5 0.18 0 0.2541 1.48 3 0.44 1 0.0043 0.17 0 3.1 0.18 0 0.3513 2.57 4 0.48 3 0.0050 0.20 0 3.2 0.17 0 0.2593 1.82 5 0.51 1 0.0044 0.18 1 2.7 0.30 0 0.2310 1.37 6 0.52 2 0.0044 0.17 0 3.8 0.18 0 0.2941 1.76 7 0.55 3 0.0050 0.19 0 3.2 0.18 0 0.2849 1.81 8 0.64 2 0.0042 0.11 0 4.1 0.19 0 0.2494 1.82 9 0.65 4 0.0062 0.19 0 3.9 0.18 0 0.3507 1.68 10 0.72 1 0.0035 0.14 1 4.1 0.22 0 0.2622 1.45 11 0.72 3 0.0059 0.23 1 3.5 0.29 0 0.2957 1.76 12 0.73 2 0.0066 0.36 1 3.4 0.24 0 0.2759 1.79 13 0.73 1 0.0035 0.12 2 3.7 0.32 0 0.2467 1.39 14 0.74 3 0.0096 0.37 0 2.8 0.18 0 0.3072 1.99 15 0.75 3 0.0092 0.37 0 3.2 0.18 0 0.3482 2.01 16 0.76 7 0.0077 0.22 1 3.9 0.20 0 0.4682 2.44 17 0.76 3 0.0049 0.14 0 4.4 0.19 0 0.2952 1.77 18 0.83 5 0.0101 0.37 0 3.3 0.18 0 0.3821 2.29 19 0.84 5 0.0101 0.37 0 3.4 0.19 0 0.3765 2.14 20 0.84 4 0.0058 0.18 1 4.2 0.23 0 0.3003 1.89 Ave 0.65 3 0.0060 0.23 0 3.5 0.21 0 0.3049 1.85 +/- 0.14 2 0.0021 0.09 1 0.5 0.04 0 0.0572 0.32 Min 0.41 1 0.0035 0.11 0 2.5 0.17 0 0.2310 1.37 Max 0.84 7 0.0101 0.37 2 4.4 0.32 0 0.4682 2.57 Cut 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 82 22 7 1 (ALA 92) 2 78 25 7 2 (ALA 92, TYR 101) 3 84 21 6 1 (ALA 92) 4 79 29 3 1 (ALA 292) 5 83 25 4 0 6 77 28 5 2 (VAL 84, ALA 295) 7 79 25 7 1 (GLU 93) 8 75 29 7 1 (GLU 293) 9 83 22 6 1 (VAL 84) 10 79 27 5 1 (ALA 95) 11 82 23 6 1 (SER 288) 12 80 23 8 1 (ALA 92) 13 83 26 2 1 (VAL 284) 14 82 23 5 2 (SER 88, VAL 284) 15 83 21 7 1 (ALA 292) 16 76 26 8 2 (LEU 50, GLN 89) 17 84 19 5 4 (ALA 92, GLU 93, GLU 290, GLU 293) 18 81 23 6 2 (GLU 85, GLU 93) 19 83 22 7 0 20 81 28 1 2 (GLU 85, VAL 284) all 72.1% 21.7% 5.0% 1.2% Postscript file "rama.ps" written. Computation time for final structure calculation: 277 s Total computation time: 2651 s cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 06-Apr-2005 12:58:23