06-Jan-2005 08:56:53 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "bc019267.seq" read, 89 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID: candid peaks=n15no,c13no,c13noar prot=bc019267 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 HG3 PRO 104 2.923 -0.290 2.550 NE ARG+ 105 111.462 78.960 89.300 NE ARG+ 106 115.919 78.960 89.300 HD3 PRO 110 4.885 1.670 4.610 HG3 GLU- 116 3.135 1.480 2.790 11 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA TYR 59 4.717 4.709 0.047 3 HB2 PHE 60 2.879 2.912 0.200 7 HB2 LEU 66 1.023 0.978 0.045 1 QG2 THR 68 1.218 1.188 0.037 6 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 242 1 -0.033 QG2 THR 68 314 1 0.033 HB2 PHE 60 326 1 0.192 HB2 PHE 60 421 1 -0.037 QG2 THR 68 464 1 -0.116 HB2 PHE 60 466 1 0.036 HB2 PHE 60 567 1 -0.045 HB2 LEU 66 818 1 -0.047 HA TYR 59 879 1 0.200 HB2 PHE 60 880 1 -0.159 HB2 PHE 60 1049 1 -0.034 QG2 THR 68 11 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.816 5 CA ALA 39 53.729 52.869 0.860 1 HA ASP- 44 4.629 4.589 0.043 4 HB3 ASP- 44 2.554 2.718 0.174 4 HB2 PRO 46 1.655 1.610 0.048 7 HG3 PRO 46 2.045 1.985 0.067 6 HA2 GLY 47 4.149 4.196 0.049 6 HB3 LEU 50 1.265 1.315 0.050 14 HB3 ARG+ 52 1.473 1.440 0.033 20 HB3 LEU 54 1.660 1.857 0.788 10 HB3 TYR 59 2.567 2.678 0.136 3 CA PHE 60 56.870 57.405 0.535 1 CB PHE 60 42.549 43.162 0.613 22 HB2 PHE 60 2.879 2.562 0.317 12 CG2 ILE 61 18.763 18.253 0.510 14 QG2 THR 64 1.178 1.225 0.048 3 HA THR 68 3.808 3.845 0.037 12 CB THR 68 68.847 68.544 0.417 9 QG2 THR 68 1.218 1.190 0.036 5 CG2 THR 68 22.338 21.852 0.486 2 CD ARG+ 71 43.731 44.133 0.402 6 CB LYS+ 77 32.072 32.506 0.434 2 HB3 LYS+ 77 1.895 1.926 0.032 4 HB3 ARG+ 78 1.959 2.022 0.065 8 HA LEU 82 4.289 4.317 0.037 6 CG LEU 82 26.086 25.682 0.404 4 QD2 LEU 82 0.931 0.925 0.049 6 CD2 LEU 82 24.627 25.030 1.211 3 CA PRO 86 63.987 63.593 0.425 2 CA TYR 87 57.902 58.350 0.448 1 HB3 TYR 87 3.043 3.056 0.152 3 CB GLN 89 29.452 28.994 0.458 3 CB GLU- 93 30.307 29.895 0.414 2 HB3 GLU- 93 2.060 2.735 0.676 3 CG ARG+ 94 27.552 26.334 1.218 1 HA ALA 96 4.307 3.807 0.500 3 CD PRO 104 51.119 51.614 0.495 3 CG ARG+ 105 27.424 31.204 3.781 7 CD ARG+ 105 43.672 51.149 7.477 1 HB3 ARG+ 106 1.815 1.846 0.038 8 CD2 LEU 107 24.195 23.111 1.084 1 CB PRO 110 33.173 32.177 0.996 1 HA THR 111 4.289 4.325 0.036 1 CB VAL 113 32.691 33.114 0.423 2 CD PRO 118 52.014 50.965 1.052 3 CB PRO 118 32.789 32.358 0.465 4 HA GLU- 119 4.268 4.290 0.032 7 HB3 GLU- 119 2.020 2.046 0.036 5 CB MET 120 32.413 33.489 1.076 1 CG MET 120 27.466 32.174 4.717 2 CB SER 123 61.787 64.485 2.698 1 51 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 37 3 -0.425 CA PRO 86 39 1 -0.034 HB2 PRO 46 68 3 -977.189 CG ARG+ 58 74 3 -0.486 CG2 THR 68 106 2 0.036 HA THR 111 146 1 0.048 QG2 THR 64 146 2 0.045 QG2 THR 64 187 1 0.032 HB3 LYS+ 77 191 3 -0.486 CG2 ILE 61 192 3 -0.510 CG2 ILE 61 195 3 -0.479 CG2 ILE 61 196 3 -0.462 CG2 ILE 61 230 3 0.448 CA TYR 87 277 1 0.036 HB3 GLU- 119 277 2 0.032 HA GLU- 119 316 1 0.050 HB3 LEU 50 335 1 0.174 HB3 ASP- 44 335 2 -0.040 HA ASP- 44 373 3 -0.860 CA ALA 39 389 3 0.495 CD PRO 104 391 3 -0.575 CD PRO 37 392 3 -0.657 CD PRO 37 393 3 7.477 CD ARG+ 105 398 3 -0.779 CD PRO 37 401 3 -0.797 CD PRO 37 408 3 -0.816 CD PRO 37 409 3 -1.043 CD PRO 118 410 3 -1.052 CD PRO 118 411 3 -1.049 CD PRO 118 420 2 0.047 HA2 GLY 47 455 1 0.033 HB3 ARG+ 106 491 2 0.050 HB3 LEU 50 539 1 0.173 HB3 ASP- 44 539 2 0.155 HB3 ASP- 44 540 1 0.111 HB3 TYR 59 540 2 0.136 HB3 TYR 59 582 1 -0.033 HB3 ARG+ 52 582 2 -0.033 HB3 ARG+ 52 603 3 1.076 CB MET 120 613 3 0.423 CB VAL 113 637 3 -0.436 CB PRO 118 638 3 -0.427 CB PRO 118 639 3 0.434 CB LYS+ 77 641 3 -0.465 CB PRO 118 648 3 -0.996 CB PRO 110 649 3 4.698 CG MET 120 650 3 4.717 CG MET 120 661 3 3.780 CG ARG+ 105 662 3 3.774 CG ARG+ 105 663 3 3.759 CG ARG+ 105 667 3 3.781 CG ARG+ 105 668 3 3.767 CG ARG+ 105 682 1 0.038 HB3 ARG+ 106 682 2 0.033 HB3 ARG+ 106 703 2 0.676 HB3 GLU- 93 703 3 -0.414 CB GLU- 93 704 1 0.645 HB3 GLU- 93 704 2 0.675 HB3 GLU- 93 704 3 -0.410 CB GLU- 93 739 3 -0.458 CB GLN 89 768 2 -0.067 HG3 PRO 46 787 1 0.047 QG2 THR 64 793 1 0.033 HB3 ARG+ 106 811 1 -0.036 QG2 THR 68 811 3 -0.417 CB THR 68 822 3 -1.218 CG ARG+ 94 835 2 0.037 HA THR 68 837 2 0.037 HA THR 68 881 1 -0.788 HB3 LEU 54 926 3 2.698 CB SER 123 943 3 -1.084 CD2 LEU 107 950 3 0.495 CD PRO 104 954 3 0.495 CD PRO 104 955 1 -0.048 HB2 PRO 46 956 1 -0.048 HB2 PRO 46 982 2 -0.500 HA ALA 96 1018 2 0.050 HB3 LEU 50 1058 1 -0.043 HA ASP- 44 1058 2 0.155 HB3 ASP- 44 1090 2 -0.152 HB3 TYR 87 1109 2 0.197 HB3 LEU 54 1110 2 0.197 HB3 LEU 54 1130 1 -0.044 QD2 LEU 82 1201 1 -0.033 HB3 ARG+ 52 1202 2 -0.033 HB3 ARG+ 52 1203 1 -0.033 HB3 ARG+ 52 1203 2 -0.033 HB3 ARG+ 52 1204 2 -0.033 HB3 ARG+ 52 1205 2 -0.033 HB3 ARG+ 52 1206 2 -0.033 HB3 ARG+ 52 1207 2 -0.033 HB3 ARG+ 52 1208 2 -0.033 HB3 ARG+ 52 1210 1 -0.033 HB3 ARG+ 52 1251 1 -0.497 HA ALA 96 1251 2 -0.500 HA ALA 96 1256 1 0.050 HB3 LEU 50 1256 2 0.050 HB3 LEU 50 1257 2 0.050 HB3 LEU 50 1258 2 0.050 HB3 LEU 50 1260 1 0.050 HB3 LEU 50 1267 2 0.050 HB3 LEU 50 1272 1 0.050 HB3 LEU 50 1283 3 0.423 CB VAL 113 1309 1 -0.035 HA ASP- 44 1309 2 -0.040 HA ASP- 44 1321 1 -0.045 HB2 PRO 46 1321 2 -0.044 HB2 PRO 46 1322 2 -0.044 HB2 PRO 46 1323 1 -0.045 HB2 PRO 46 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1334 1 0.047 HA2 GLY 47 1334 2 0.049 HA2 GLY 47 1345 1 0.202 HB3 LEU 54 1345 2 0.197 HB3 LEU 54 1346 2 0.197 HB3 LEU 54 1349 1 0.205 HB3 LEU 54 1360 1 0.030 HA LEU 82 1365 1 0.036 QD2 LEU 82 1365 2 0.033 QD2 LEU 82 1365 3 0.403 CD2 LEU 82 1366 1 0.037 HA LEU 82 1366 2 0.033 QD2 LEU 82 1366 3 0.403 CD2 LEU 82 1367 3 -0.404 CG LEU 82 1368 3 -0.404 CG LEU 82 1371 1 -0.044 QD2 LEU 82 1371 2 -0.049 QD2 LEU 82 1371 3 -1.211 CD2 LEU 82 1397 3 0.613 CB PHE 60 1398 3 0.613 CB PHE 60 1399 1 -0.315 HB2 PHE 60 1399 2 -0.317 HB2 PHE 60 1399 3 0.613 CB PHE 60 1400 3 0.535 CA PHE 60 1416 2 0.037 HA THR 68 1417 3 -0.486 CG2 THR 68 1422 3 0.402 CD ARG+ 71 1423 3 0.402 CD ARG+ 71 1424 3 0.402 CD ARG+ 71 1425 3 0.402 CD ARG+ 71 1452 1 0.032 HB3 LYS+ 77 1452 2 0.030 HB3 LYS+ 77 1452 3 0.434 CB LYS+ 77 1456 1 0.065 HB3 ARG+ 78 1456 2 0.063 HB3 ARG+ 78 1457 2 0.062 HB3 ARG+ 78 1462 1 0.065 HB3 ARG+ 78 1463 2 0.063 HB3 ARG+ 78 1464 2 0.063 HB3 ARG+ 78 1499 3 -0.458 CB GLN 89 1502 3 -0.458 CB GLN 89 1567 3 -0.510 CG2 ILE 61 1568 3 -0.510 CG2 ILE 61 1569 3 -0.510 CG2 ILE 61 1570 3 -0.510 CG2 ILE 61 1571 3 -0.510 CG2 ILE 61 1572 3 -0.510 CG2 ILE 61 1573 3 -0.510 CG2 ILE 61 1574 3 -0.510 CG2 ILE 61 1575 3 -0.510 CG2 ILE 61 1576 3 -0.510 CG2 ILE 61 1606 3 0.402 CD ARG+ 71 1607 3 0.402 CD ARG+ 71 1638 2 0.197 HB3 LEU 54 1639 2 0.197 HB3 LEU 54 1665 2 0.050 HB3 LEU 50 1666 2 0.050 HB3 LEU 50 1680 3 -0.404 CG LEU 82 1686 3 -0.404 CG LEU 82 1697 3 0.613 CB PHE 60 1698 2 -0.317 HB2 PHE 60 1698 3 0.613 CB PHE 60 1699 3 0.613 CB PHE 60 1700 2 -0.317 HB2 PHE 60 1700 3 0.613 CB PHE 60 1721 2 0.197 HB3 LEU 54 1741 3 0.613 CB PHE 60 1742 3 0.613 CB PHE 60 1743 3 0.613 CB PHE 60 1744 2 -0.317 HB2 PHE 60 1744 3 0.613 CB PHE 60 1745 2 -0.317 HB2 PHE 60 1745 3 0.613 CB PHE 60 1746 2 -0.317 HB2 PHE 60 1746 3 0.613 CB PHE 60 1747 3 0.613 CB PHE 60 1748 3 0.613 CB PHE 60 1749 2 -0.317 HB2 PHE 60 1749 3 0.613 CB PHE 60 1750 2 -0.317 HB2 PHE 60 1750 3 0.613 CB PHE 60 1751 3 0.613 CB PHE 60 1752 2 -0.317 HB2 PHE 60 1752 3 0.613 CB PHE 60 1867 2 -0.033 HB3 ARG+ 52 1868 2 -0.033 HB3 ARG+ 52 1870 2 -0.033 HB3 ARG+ 52 1871 2 -0.033 HB3 ARG+ 52 1876 2 -0.317 HB2 PHE 60 1876 3 0.613 CB PHE 60 1877 2 -0.317 HB2 PHE 60 1877 3 0.613 CB PHE 60 1878 3 0.613 CB PHE 60 1880 2 0.037 HA THR 68 1881 2 0.037 HA THR 68 1882 2 0.037 HA THR 68 1883 2 0.037 HA THR 68 1893 2 0.037 HA THR 68 2033 2 0.037 HA THR 68 2070 2 0.047 HA2 GLY 47 2073 2 0.047 HA2 GLY 47 2076 2 0.047 HA2 GLY 47 2100 2 0.050 HB3 LEU 50 2102 2 0.050 HB3 LEU 50 2117 2 -0.033 HB3 ARG+ 52 2118 2 -0.033 HB3 ARG+ 52 2119 2 -0.033 HB3 ARG+ 52 2120 2 -0.033 HB3 ARG+ 52 2191 2 0.063 HB3 ARG+ 78 2192 2 0.063 HB3 ARG+ 78 2254 3 3.780 CG ARG+ 105 2255 3 3.780 CG ARG+ 105 226 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HB2 PHE 60 2.879 2.915 0.202 4 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 98 1 -0.072 HG3 PRO 46 108 1 -0.158 HB2 PHE 60 171 1 0.202 HB2 PHE 60 179 1 0.052 HB2 PHE 60 4 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 2595 of 7347 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.42E+06 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 623 upper limits added, 0/1 at lower/upper bound, average 3.93 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 623 upper limits, 2168 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.9% 3.00-3.99 A: 324 52.0% 4.00-4.99 A: 274 44.0% 5.00-5.99 A: 7 1.1% 6.00- A: 0 0.0% All: 623 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 4283 of 7347 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 5.10E+06 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 1043 upper limits added, 25/8 at lower/upper bound, average 3.78 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 1043 upper limits, 3406 assignments. - candid: caltab Distance constraints: -2.99 A: 130 12.5% 3.00-3.99 A: 509 48.8% 4.00-4.99 A: 376 36.0% 5.00-5.99 A: 28 2.7% 6.00- A: 0 0.0% All: 1043 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 469 of 7347 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 3.12E+06 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 102 upper limits added, 3/0 at lower/upper bound, average 3.54 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 102 upper limits, 343 assignments. - candid: caltab Distance constraints: -2.99 A: 13 12.7% 3.00-3.99 A: 73 71.6% 4.00-4.99 A: 16 15.7% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 102 100.0% - candid: distance delete 343 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 623 upper limits, 2168 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 1043 upper limits, 3406 assignments. - candid: distance unique 68 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 102 upper limits, 343 assignments. - candid: distance unique 6 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 259 of 1694 distance constraints, 840 of 5767 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 259 constraints: 3 unchanged, 256 combined, 0 deleted. - candid: distance select "*, *" 1694 of 1694 distance constraints, 6660 of 6660 assignments selected. - candid: distance multiple 464 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1230 upper limits, 5337 assignments. - candid: caltab Distance constraints: -2.99 A: 96 7.8% 3.00-3.99 A: 685 55.7% 4.00-4.99 A: 427 34.7% 5.00-5.99 A: 22 1.8% 6.00- A: 0 0.0% All: 1230 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1230 upper limits, 5337 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 36 s, f = 322.782. Structure annealed in 36 s, f = 254.878. Structure annealed in 37 s, f = 244.378. Structure annealed in 37 s, f = 273.852. Structure annealed in 37 s, f = 272.172. Structure annealed in 37 s, f = 250.754. Structure annealed in 35 s, f = 286.847. Structure annealed in 35 s, f = 256.863. Structure annealed in 37 s, f = 250.160. Structure annealed in 37 s, f = 281.378. Structure annealed in 37 s, f = 271.095. Structure annealed in 37 s, f = 238.350. Structure annealed in 37 s, f = 212.361. Structure annealed in 37 s, f = 272.720. Structure annealed in 37 s, f = 261.607. Structure annealed in 36 s, f = 244.410. Structure annealed in 37 s, f = 239.865. Structure annealed in 37 s, f = 284.204. Structure annealed in 37 s, f = 203.734. Structure annealed in 37 s, f = 302.108. Structure annealed in 37 s, f = 226.743. Structure annealed in 37 s, f = 225.557. Structure annealed in 37 s, f = 292.708. Structure annealed in 37 s, f = 249.509. Structure annealed in 35 s, f = 221.112. Structure annealed in 36 s, f = 280.075. Structure annealed in 37 s, f = 226.805. Structure annealed in 35 s, f = 247.211. Structure annealed in 37 s, f = 227.207. Structure annealed in 37 s, f = 288.433. Structure annealed in 36 s, f = 305.976. Structure annealed in 37 s, f = 217.271. Structure annealed in 37 s, f = 264.158. Structure annealed in 37 s, f = 284.541. Structure annealed in 37 s, f = 237.416. Structure annealed in 37 s, f = 273.869. Structure annealed in 37 s, f = 280.099. Structure annealed in 37 s, f = 228.365. Structure annealed in 36 s, f = 271.078. Structure annealed in 37 s, f = 318.517. Structure annealed in 37 s, f = 342.615. Structure annealed in 36 s, f = 273.334. Structure annealed in 37 s, f = 297.127. Structure annealed in 37 s, f = 244.574. Structure annealed in 37 s, f = 254.618. Structure annealed in 37 s, f = 205.998. Structure annealed in 37 s, f = 264.719. Structure annealed in 37 s, f = 240.221. Structure annealed in 35 s, f = 296.523. Structure annealed in 35 s, f = 265.892. Structure annealed in 36 s, f = 264.736. Structure annealed in 37 s, f = 296.859. Structure annealed in 37 s, f = 329.311. Structure annealed in 37 s, f = 250.144. Structure annealed in 37 s, f = 256.489. Structure annealed in 37 s, f = 223.198. Structure annealed in 37 s, f = 229.767. Structure annealed in 37 s, f = 271.943. Structure annealed in 37 s, f = 269.386. Structure annealed in 37 s, f = 226.797. Structure annealed in 37 s, f = 273.321. Structure annealed in 37 s, f = 255.463. Structure annealed in 36 s, f = 228.767. Structure annealed in 37 s, f = 249.944. Structure annealed in 37 s, f = 217.300. Structure annealed in 37 s, f = 256.220. Structure annealed in 37 s, f = 269.608. Structure annealed in 37 s, f = 250.396. Structure annealed in 37 s, f = 213.286. Structure annealed in 37 s, f = 237.671. Structure annealed in 37 s, f = 197.623. Structure annealed in 37 s, f = 239.790. Structure annealed in 35 s, f = 236.850. Structure annealed in 35 s, f = 246.752. Structure annealed in 36 s, f = 231.431. Structure annealed in 37 s, f = 307.520. Structure annealed in 37 s, f = 265.208. Structure annealed in 37 s, f = 264.545. Structure annealed in 37 s, f = 241.769. Structure annealed in 37 s, f = 264.919. Structure annealed in 37 s, f = 231.313. Structure annealed in 37 s, f = 209.939. Structure annealed in 37 s, f = 289.016. Structure annealed in 37 s, f = 233.894. Structure annealed in 37 s, f = 205.135. Structure annealed in 37 s, f = 269.294. Structure annealed in 37 s, f = 243.723. Structure annealed in 36 s, f = 289.472. Structure annealed in 37 s, f = 247.127. Structure annealed in 37 s, f = 218.044. Structure annealed in 37 s, f = 242.433. Structure annealed in 37 s, f = 244.527. Structure annealed in 37 s, f = 257.616. Structure annealed in 37 s, f = 241.361. Structure annealed in 37 s, f = 278.331. Structure annealed in 37 s, f = 228.653. Structure annealed in 35 s, f = 294.414. Structure annealed in 35 s, f = 246.920. Structure annealed in 36 s, f = 247.779. Structure annealed in 36 s, f = 306.755. 100 structures finished in 184 s (1 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 197.62 12 157.6 2.47 161 89.1 0.77 32 512.4 46.11 2 203.73 14 158.0 2.73 138 79.8 0.75 32 443.5 40.36 3 205.14 9 162.0 2.80 142 83.5 0.78 35 575.7 62.06 4 206.00 11 158.3 2.81 172 96.7 0.93 32 482.8 50.05 5 209.94 11 157.2 2.91 154 84.7 0.91 30 634.2 49.93 6 212.35 15 154.2 2.64 152 86.4 0.91 34 610.2 43.35 7 213.29 14 165.8 2.51 158 94.2 0.93 32 476.1 37.07 8 217.27 9 160.5 2.52 183 99.8 1.03 30 524.0 40.08 9 217.30 17 161.5 2.05 156 87.2 0.87 29 566.9 42.60 10 218.04 14 164.9 2.14 174 101.5 0.96 31 431.1 29.18 11 221.11 9 157.6 3.02 158 85.7 0.90 30 656.1 94.04 12 223.20 17 160.8 2.77 175 95.7 0.87 32 531.6 44.89 13 225.56 16 164.2 2.68 167 96.0 0.72 33 557.2 42.16 14 226.74 11 166.8 3.04 160 89.7 0.78 30 682.6 53.19 15 226.80 21 166.9 2.55 163 93.6 1.09 29 427.3 57.73 16 226.81 20 171.6 2.43 165 87.7 0.86 27 507.3 36.54 17 227.21 15 174.7 2.81 158 91.9 0.89 30 477.2 42.64 18 228.37 17 161.3 2.32 164 94.9 0.97 32 525.3 51.02 19 228.65 11 159.3 2.27 209 113.6 1.06 30 543.4 51.02 20 228.77 14 169.4 2.58 188 99.3 0.85 29 522.8 37.87 Ave 218.19 14 162.6 2.60 165 92.6 0.89 31 534.4 47.59 +/- 9.47 3 5.2 0.27 16 7.5 0.10 2 69.7 13.07 Min 197.62 9 154.2 2.05 138 79.8 0.72 27 427.3 29.18 Max 228.77 21 174.7 3.04 209 113.6 1.09 35 682.6 94.04 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1230 upper limits, 5337 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 99 without assignment possibility : 202 with one assignment possibility : 48 with multiple assignment possibilities : 688 with given assignment possibilities : 0 with unique volume contribution : 213 with multiple volume contributions : 523 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 308 with assignment : 729 with unique assignment : 285 with multiple assignment : 444 with reference assignment : 467 with identical reference assignment : 171 with compatible reference assignment : 288 with incompatible reference assignment : 5 with additional reference assignment : 3 with additional assignment : 265 Atoms with eliminated volume contribution > 2.5: HN ASN 38 3.0 HA ASN 38 3.0 HN PHE 41 4.6 HN LEU 45 3.6 HN ARG+ 52 3.0 HN ALA 55 3.0 HN ARG+ 58 3.0 HB3 GLN 81 3.6 HN GLU- 85 5.0 HN GLN 89 3.0 HN ALA 95 3.6 HN ALA 96 4.0 HN GLY 97 5.0 HN ARG+ 106 5.0 HN LEU 107 4.0 HN ALA 108 2.7 HN VAL 109 5.0 HN VAL 113 6.0 HN SER 123 3.0 Peaks: selected : 1799 with diagonal assignment : 221 without assignment possibility : 422 with one assignment possibility : 73 with multiple assignment possibilities : 1083 with given assignment possibilities : 0 with unique volume contribution : 357 with multiple volume contributions : 799 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 517 with assignment : 1282 with unique assignment : 500 with multiple assignment : 782 with reference assignment : 647 with identical reference assignment : 243 with compatible reference assignment : 285 with incompatible reference assignment : 51 with additional reference assignment : 68 with additional assignment : 703 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.0 HD3 PRO 43 4.9 HB2 ASP- 44 3.0 HB3 PRO 46 2.5 HG3 PRO 46 3.3 QD1 LEU 50 3.6 QD2 LEU 54 4.7 QB ALA 55 4.7 HA ARG+ 94 2.8 HA ARG+ 106 3.3 HB3 ARG+ 106 3.1 HG3 ARG+ 106 4.4 HG3 GLU- 112 3.2 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 19 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 32 with multiple volume contributions : 79 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 116 with assignment : 111 with unique assignment : 40 with multiple assignment : 71 with reference assignment : 79 with identical reference assignment : 33 with compatible reference assignment : 46 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3063 peaks, 2063 of 6216 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.18E+07 set for 1594 atoms. - candid: peaks select " ** list=2" 1799 of 3063 peaks, 3745 of 6216 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 1594 atoms. - candid: peaks select " ** list=3" 227 of 3063 peaks, 408 of 6216 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.05E+07 set for 1594 atoms. - candid: peaks unassign ** Assignment of 6216 peaks deleted. - candid: peaks select ** 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1804 of 5602 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.47E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 597 upper limits added, 0/1 at lower/upper bound, average 4.21 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 597 upper limits, 1351 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 225 37.7% 4.00-4.99 A: 322 53.9% 5.00-5.99 A: 45 7.5% 6.00- A: 0 0.0% All: 597 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 3410 of 5602 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.83E+06 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 1012 upper limits added, 11/29 at lower/upper bound, average 4.14 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1012 upper limits, 2502 assignments. - candid: caltab Distance constraints: -2.99 A: 63 6.2% 3.00-3.99 A: 339 33.5% 4.00-4.99 A: 485 47.9% 5.00-5.99 A: 125 12.4% 6.00- A: 0 0.0% All: 1012 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 388 of 5602 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 96 upper limits added, 0/0 at lower/upper bound, average 4.39 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 96 upper limits, 256 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.1% 3.00-3.99 A: 16 16.7% 4.00-4.99 A: 62 64.6% 5.00-5.99 A: 15 15.6% 6.00- A: 0 0.0% All: 96 100.0% - candid: distance delete 256 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 597 upper limits, 1351 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1012 upper limits, 2502 assignments. - candid: distance unique 161 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 96 upper limits, 256 assignments. - candid: distance unique 12 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 173 of 1532 distance constraints, 516 of 3890 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 173 constraints: 1 unchanged, 172 combined, 0 deleted. - candid: distance select "*, *" 1532 of 1532 distance constraints, 4404 of 4404 assignments selected. - candid: distance multiple 503 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1029 upper limits, 3367 assignments. - candid: caltab Distance constraints: -2.99 A: 28 2.7% 3.00-3.99 A: 338 32.8% 4.00-4.99 A: 546 53.1% 5.00-5.99 A: 117 11.4% 6.00- A: 0 0.0% All: 1029 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1029 upper limits, 3367 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 27 s, f = 139.500. Structure annealed in 27 s, f = 111.648. Structure annealed in 28 s, f = 67.2928. Structure annealed in 28 s, f = 68.4828. Structure annealed in 28 s, f = 70.1985. Structure annealed in 28 s, f = 103.357. Structure annealed in 28 s, f = 83.5534. Structure annealed in 28 s, f = 61.7589. Structure annealed in 26 s, f = 56.7400. Structure annealed in 27 s, f = 82.7565. Structure annealed in 28 s, f = 73.1860. Structure annealed in 28 s, f = 113.133. Structure annealed in 28 s, f = 100.419. Structure annealed in 28 s, f = 88.3861. Structure annealed in 28 s, f = 112.189. Structure annealed in 28 s, f = 98.7576. Structure annealed in 28 s, f = 93.6210. Structure annealed in 27 s, f = 69.8772. Structure annealed in 28 s, f = 89.3030. Structure annealed in 27 s, f = 89.5447. Structure annealed in 28 s, f = 101.945. Structure annealed in 27 s, f = 71.7218. Structure annealed in 28 s, f = 78.7992. Structure annealed in 28 s, f = 72.7186. Structure annealed in 27 s, f = 108.824. Structure annealed in 27 s, f = 75.3603. Structure annealed in 28 s, f = 109.669. Structure annealed in 28 s, f = 110.703. Structure annealed in 28 s, f = 53.0485. Structure annealed in 28 s, f = 93.8722. Structure annealed in 27 s, f = 58.5894. Structure annealed in 28 s, f = 83.7371. Structure annealed in 27 s, f = 74.2978. Structure annealed in 28 s, f = 77.2275. Structure annealed in 28 s, f = 81.2637. Structure annealed in 28 s, f = 112.464. Structure annealed in 28 s, f = 107.284. Structure annealed in 28 s, f = 91.4524. Structure annealed in 28 s, f = 70.2310. Structure annealed in 28 s, f = 79.5128. Structure annealed in 28 s, f = 84.2473. Structure annealed in 28 s, f = 98.5161. Structure annealed in 28 s, f = 83.0336. Structure annealed in 28 s, f = 91.2698. Structure annealed in 27 s, f = 80.1811. Structure annealed in 28 s, f = 79.1004. Structure annealed in 28 s, f = 76.8252. Structure annealed in 28 s, f = 70.7447. Structure annealed in 27 s, f = 77.3186. Structure annealed in 27 s, f = 92.7404. Structure annealed in 27 s, f = 137.170. Structure annealed in 27 s, f = 77.1973. Structure annealed in 28 s, f = 105.655. Structure annealed in 27 s, f = 112.713. Structure annealed in 28 s, f = 76.7165. Structure annealed in 28 s, f = 75.8545. Structure annealed in 28 s, f = 96.8685. Structure annealed in 28 s, f = 65.9585. Structure annealed in 28 s, f = 68.7723. Structure annealed in 28 s, f = 119.934. Structure annealed in 28 s, f = 96.8244. Structure annealed in 28 s, f = 126.071. Structure annealed in 28 s, f = 75.9554. Structure annealed in 28 s, f = 86.2676. Structure annealed in 28 s, f = 69.2826. Structure annealed in 28 s, f = 59.0128. Structure annealed in 27 s, f = 104.466. Structure annealed in 28 s, f = 79.8112. Structure annealed in 28 s, f = 94.4237. Structure annealed in 28 s, f = 127.014. Structure annealed in 28 s, f = 72.4416. Structure annealed in 28 s, f = 101.044. Structure annealed in 27 s, f = 93.1126. Structure annealed in 27 s, f = 129.929. Structure annealed in 26 s, f = 97.3538. Structure annealed in 27 s, f = 102.417. Structure annealed in 28 s, f = 84.6089. Structure annealed in 28 s, f = 57.3979. Structure annealed in 28 s, f = 123.968. Structure annealed in 28 s, f = 85.6532. Structure annealed in 28 s, f = 122.129. Structure annealed in 28 s, f = 60.1815. Structure annealed in 28 s, f = 80.5102. Structure annealed in 28 s, f = 60.7621. Structure annealed in 28 s, f = 87.3601. Structure annealed in 28 s, f = 75.3172. Structure annealed in 28 s, f = 97.5722. Structure annealed in 28 s, f = 87.0889. Structure annealed in 28 s, f = 79.9120. Structure annealed in 27 s, f = 90.8375. Structure annealed in 28 s, f = 83.9229. Structure annealed in 27 s, f = 66.1417. Structure annealed in 27 s, f = 101.093. Structure annealed in 28 s, f = 95.1607. Structure annealed in 28 s, f = 88.1580. Structure annealed in 28 s, f = 105.452. Structure annealed in 27 s, f = 81.8015. Structure annealed in 27 s, f = 73.7788. Structure annealed in 27 s, f = 52.2940. Structure annealed in 27 s, f = 66.0442. 100 structures finished in 138 s (1 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 52.29 13 61.4 1.28 42 30.5 0.56 20 286.8 33.46 2 53.05 6 63.4 1.47 51 37.6 0.43 16 244.7 33.51 3 56.74 13 62.3 1.98 50 33.6 0.46 23 287.6 26.95 4 57.40 9 63.1 1.29 43 36.0 0.85 19 259.6 35.94 5 58.59 12 64.6 2.08 50 35.1 0.68 21 289.8 28.57 6 59.01 9 64.9 1.34 51 38.7 0.58 22 313.3 33.28 7 60.18 10 73.0 1.37 43 37.2 0.55 21 281.9 31.07 8 60.76 11 68.6 1.31 49 35.8 0.50 22 316.7 33.70 9 61.76 13 63.6 1.35 53 37.6 0.58 21 342.7 42.35 10 65.96 14 70.0 1.74 53 38.7 0.54 22 312.6 24.28 11 66.04 12 66.4 1.44 59 39.8 0.83 20 308.8 29.17 12 66.14 16 64.1 1.78 60 39.2 0.67 23 334.3 23.57 13 67.29 15 72.8 1.50 57 40.8 0.52 26 317.2 40.30 14 68.48 17 69.7 2.29 53 37.0 0.63 22 305.6 22.53 15 68.77 16 64.7 2.04 60 39.2 0.55 15 270.8 30.51 16 69.28 13 74.2 1.34 67 44.5 0.71 18 293.4 38.76 17 69.88 13 71.9 1.35 71 45.7 0.85 24 330.8 33.06 18 70.20 16 64.5 1.93 73 44.7 0.67 26 301.2 25.50 19 70.23 15 68.4 1.30 65 42.1 0.64 22 365.1 44.25 20 70.74 11 69.0 2.03 60 38.8 0.81 20 322.0 27.32 Ave 63.64 13 67.0 1.61 56 38.6 0.63 21 304.3 31.90 +/- 5.86 3 3.8 0.33 9 3.7 0.12 3 28.0 6.04 Min 52.29 6 61.4 1.28 42 30.5 0.43 15 244.7 22.53 Max 70.74 17 74.2 2.29 73 45.7 0.85 26 365.1 44.25 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1029 upper limits, 3367 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 99 without assignment possibility : 202 with one assignment possibility : 48 with multiple assignment possibilities : 688 with given assignment possibilities : 0 with unique volume contribution : 395 with multiple volume contributions : 341 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 305 with assignment : 732 with unique assignment : 461 with multiple assignment : 271 with reference assignment : 467 with identical reference assignment : 295 with compatible reference assignment : 160 with incompatible reference assignment : 9 with additional reference assignment : 3 with additional assignment : 268 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.7 HN PHE 41 4.5 HA ASP- 44 2.6 HN LEU 45 4.2 HN ARG+ 52 3.0 HN ALA 55 3.0 HB2 PHE 60 4.7 HN HIS 75 3.0 HN LYS+ 80 3.0 HB3 GLN 81 5.4 HN GLU- 85 4.5 HN TYR 87 2.5 HN GLU- 90 2.7 HN ALA 95 2.6 HN ALA 96 5.0 HN GLY 97 5.0 HN ARG+ 106 5.0 HN LEU 107 3.0 HN VAL 109 4.0 HN VAL 113 6.0 HN SER 123 3.0 Peaks: selected : 1799 with diagonal assignment : 221 without assignment possibility : 422 with one assignment possibility : 73 with multiple assignment possibilities : 1083 with given assignment possibilities : 0 with unique volume contribution : 657 with multiple volume contributions : 499 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 512 with assignment : 1287 with unique assignment : 794 with multiple assignment : 493 with reference assignment : 647 with identical reference assignment : 340 with compatible reference assignment : 187 with incompatible reference assignment : 55 with additional reference assignment : 65 with additional assignment : 705 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.3 HA ASN 38 3.0 HB2 ASN 38 2.5 HD3 PRO 43 3.9 HB2 ASP- 44 3.0 HG3 PRO 46 3.5 QD1 LEU 50 3.7 QB ALA 55 4.0 HB2 PHE 60 2.9 HA ARG+ 94 2.8 HG3 ARG+ 106 3.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 19 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 44 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 116 with assignment : 111 with unique assignment : 51 with multiple assignment : 60 with reference assignment : 79 with identical reference assignment : 42 with compatible reference assignment : 37 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1452 of 4387 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.68E+07 set for 1594 atoms. - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2609 of 4387 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.42E+07 set for 1594 atoms. - candid: peaks select " ** list=3" 227 of 3063 peaks, 326 of 4387 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.30E+07 set for 1594 atoms. - candid: peaks unassign ** Assignment of 4387 peaks deleted. - candid: peaks select ** 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1345 of 4159 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.60E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 589 upper limits added, 0/3 at lower/upper bound, average 4.27 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 589 upper limits, 884 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.8% 3.00-3.99 A: 201 34.1% 4.00-4.99 A: 321 54.5% 5.00-5.99 A: 62 10.5% 6.00- A: 0 0.0% All: 589 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2496 of 4159 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.76E+06 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 1003 upper limits added, 9/37 at lower/upper bound, average 4.21 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1003 upper limits, 1579 assignments. - candid: caltab Distance constraints: -2.99 A: 56 5.6% 3.00-3.99 A: 308 30.7% 4.00-4.99 A: 487 48.6% 5.00-5.99 A: 152 15.2% 6.00- A: 0 0.0% All: 1003 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 318 of 4159 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.28E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 96 upper limits added, 0/19 at lower/upper bound, average 4.84 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 96 upper limits, 186 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 10 10.4% 4.00-4.99 A: 39 40.6% 5.00-5.99 A: 46 47.9% 6.00- A: 0 0.0% All: 96 100.0% - candid: distance delete 186 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 589 upper limits, 884 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1003 upper limits, 1579 assignments. - candid: distance unique 298 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 96 upper limits, 186 assignments. - candid: distance unique 17 duplicate distance constraints deleted. - candid: distance multiple 454 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 919 upper limits, 1634 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.1% 3.00-3.99 A: 226 24.6% 4.00-4.99 A: 481 52.3% 5.00-5.99 A: 193 21.0% 6.00- A: 0 0.0% All: 919 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 919 upper limits, 1634 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 22 s, f = 86.4792. Structure annealed in 22 s, f = 76.8574. Structure annealed in 23 s, f = 143.056. Structure annealed in 23 s, f = 87.7643. Structure annealed in 23 s, f = 112.863. Structure annealed in 23 s, f = 100.243. Structure annealed in 23 s, f = 101.036. Structure annealed in 23 s, f = 104.017. Structure annealed in 22 s, f = 69.9498. Structure annealed in 22 s, f = 101.856. Structure annealed in 23 s, f = 128.819. Structure annealed in 23 s, f = 78.2705. Structure annealed in 23 s, f = 90.3835. Structure annealed in 22 s, f = 91.0634. Structure annealed in 23 s, f = 140.897. Structure annealed in 23 s, f = 111.433. Structure annealed in 23 s, f = 120.408. Structure annealed in 22 s, f = 110.582. Structure annealed in 22 s, f = 74.1859. Structure annealed in 22 s, f = 72.6778. Structure annealed in 23 s, f = 133.566. Structure annealed in 23 s, f = 121.716. Structure annealed in 23 s, f = 96.5660. Structure annealed in 23 s, f = 69.9612. Structure annealed in 22 s, f = 119.032. Structure annealed in 22 s, f = 104.423. Structure annealed in 23 s, f = 102.491. Structure annealed in 23 s, f = 96.4608. Structure annealed in 23 s, f = 84.2036. Structure annealed in 23 s, f = 127.304. Structure annealed in 22 s, f = 87.4942. Structure annealed in 22 s, f = 128.845. Structure annealed in 23 s, f = 118.815. Structure annealed in 22 s, f = 80.7300. Structure annealed in 23 s, f = 113.555. Structure annealed in 23 s, f = 77.4789. Structure annealed in 23 s, f = 85.5497. Structure annealed in 23 s, f = 91.8955. Structure annealed in 23 s, f = 76.5743. Structure annealed in 23 s, f = 122.548. Structure annealed in 22 s, f = 112.766. Structure annealed in 23 s, f = 82.3602. Structure annealed in 23 s, f = 129.784. Structure annealed in 23 s, f = 76.3663. Structure annealed in 23 s, f = 98.0779. Structure annealed in 22 s, f = 87.2093. Structure annealed in 22 s, f = 100.334. Structure annealed in 22 s, f = 106.916. Structure annealed in 22 s, f = 83.1497. Structure annealed in 22 s, f = 142.329. Structure annealed in 22 s, f = 91.2821. Structure annealed in 23 s, f = 79.0973. Structure annealed in 23 s, f = 94.2601. Structure annealed in 23 s, f = 120.191. Structure annealed in 23 s, f = 102.665. Structure annealed in 23 s, f = 85.2688. Structure annealed in 22 s, f = 110.780. Structure annealed in 23 s, f = 94.2462. Structure annealed in 23 s, f = 82.3593. Structure annealed in 23 s, f = 93.9602. Structure annealed in 23 s, f = 110.984. Structure annealed in 23 s, f = 90.2884. Structure annealed in 23 s, f = 82.9832. Structure annealed in 23 s, f = 109.316. Structure annealed in 22 s, f = 80.6190. Structure annealed in 23 s, f = 82.5584. Structure annealed in 23 s, f = 123.851. Structure annealed in 23 s, f = 78.4180. Structure annealed in 23 s, f = 78.3300. Structure annealed in 22 s, f = 108.082. Structure annealed in 23 s, f = 84.9412. Structure annealed in 23 s, f = 92.1165. Structure annealed in 22 s, f = 113.784. Structure annealed in 22 s, f = 88.2683. Structure annealed in 22 s, f = 89.3644. Structure annealed in 23 s, f = 83.9538. Structure annealed in 23 s, f = 101.345. Structure annealed in 23 s, f = 104.451. Structure annealed in 23 s, f = 84.2720. Structure annealed in 22 s, f = 112.612. Structure annealed in 23 s, f = 81.6367. Structure annealed in 22 s, f = 69.7540. Structure annealed in 23 s, f = 83.3585. Structure annealed in 22 s, f = 84.5794. Structure annealed in 22 s, f = 92.2085. Structure annealed in 23 s, f = 95.3433. Structure annealed in 23 s, f = 110.342. Structure annealed in 23 s, f = 85.1652. Structure annealed in 23 s, f = 91.9861. Structure annealed in 22 s, f = 117.370. Structure annealed in 23 s, f = 88.7459. Structure annealed in 23 s, f = 86.4361. Structure annealed in 23 s, f = 96.8523. Structure annealed in 23 s, f = 80.6586. Structure annealed in 23 s, f = 140.897. Structure annealed in 22 s, f = 84.7007. Structure annealed in 22 s, f = 82.0534. Structure annealed in 22 s, f = 125.221. Structure annealed in 22 s, f = 85.6742. Structure annealed in 22 s, f = 82.3564. 100 structures finished in 114 s (1 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 69.75 37 62.6 2.10 60 38.9 0.85 22 308.8 28.42 2 69.95 39 64.7 1.49 70 44.5 0.61 24 333.1 28.51 3 69.96 41 66.5 1.54 59 44.3 0.72 22 295.0 26.87 4 72.68 38 68.7 2.32 61 41.3 0.70 21 315.5 28.02 5 74.19 34 65.5 2.10 66 43.8 0.83 27 377.3 30.59 6 76.37 39 70.7 2.27 66 47.3 0.64 23 305.9 27.57 7 76.57 37 72.2 2.42 61 41.3 0.71 22 314.3 22.99 8 76.86 37 71.9 1.81 54 38.7 0.61 23 371.6 48.94 9 77.48 33 69.0 2.40 73 46.7 0.66 18 277.6 28.14 10 78.27 38 71.6 2.12 68 42.9 0.78 24 312.7 26.51 11 78.33 41 70.9 2.65 74 44.0 0.66 24 329.1 30.55 12 78.42 43 72.1 2.60 59 39.1 0.67 22 289.3 28.06 13 79.10 38 71.2 1.88 75 44.3 0.67 24 368.8 33.75 14 80.62 38 65.2 2.53 72 47.4 0.87 24 327.2 31.11 15 80.66 38 71.9 2.08 73 47.2 0.73 30 376.9 29.73 16 80.73 39 70.2 2.04 76 48.3 0.50 25 367.7 26.67 17 81.64 40 71.7 2.35 76 50.0 0.67 24 325.0 28.99 18 82.05 42 71.5 2.19 65 47.2 0.62 23 312.4 30.99 19 82.36 42 69.2 2.36 78 48.1 0.85 25 331.8 23.51 20 82.36 42 72.7 2.28 91 50.4 0.59 22 324.5 32.13 Ave 77.42 39 69.5 2.18 69 44.8 0.70 23 328.2 29.60 +/- 4.06 3 2.9 0.31 8 3.5 0.10 2 29.0 5.12 Min 69.75 33 62.6 1.49 54 38.7 0.50 18 277.6 22.99 Max 82.36 43 72.7 2.65 91 50.4 0.87 30 377.3 48.94 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 919 upper limits, 1634 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1037 with diagonal assignment : 99 without assignment possibility : 202 with one assignment possibility : 48 with multiple assignment possibilities : 688 with given assignment possibilities : 0 with unique volume contribution : 418 with multiple volume contributions : 318 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 308 with assignment : 729 with unique assignment : 480 with multiple assignment : 249 with reference assignment : 467 with identical reference assignment : 306 with compatible reference assignment : 148 with incompatible reference assignment : 10 with additional reference assignment : 3 with additional assignment : 265 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.0 HN PHE 41 4.8 HA ASP- 44 2.7 HN LEU 45 4.1 HN ARG+ 52 3.0 HN ALA 55 3.0 HB2 PHE 60 3.1 HN LYS+ 67 2.5 HB3 GLN 81 5.5 HN GLU- 85 5.0 HN ALA 92 2.8 HN ALA 96 6.0 HN GLY 97 5.0 HN ARG+ 106 6.0 HN LEU 107 2.9 HN VAL 109 4.0 HN VAL 113 9.8 HN SER 123 3.0 Peaks: selected : 1799 with diagonal assignment : 221 without assignment possibility : 422 with one assignment possibility : 73 with multiple assignment possibilities : 1083 with given assignment possibilities : 0 with unique volume contribution : 704 with multiple volume contributions : 452 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 516 with assignment : 1283 with unique assignment : 837 with multiple assignment : 446 with reference assignment : 647 with identical reference assignment : 353 with compatible reference assignment : 174 with incompatible reference assignment : 56 with additional reference assignment : 64 with additional assignment : 700 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.2 HA ASN 38 3.0 HB2 ASN 38 2.9 HA GLU- 40 3.4 HD3 PRO 43 4.1 HB2 ASP- 44 3.0 HG3 PRO 46 3.0 HG3 ARG+ 71 2.5 HB2 LEU 82 3.9 HN GLU- 90 2.6 HA ARG+ 94 2.6 HG3 ARG+ 106 4.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 19 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 46 with multiple volume contributions : 65 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 116 with assignment : 111 with unique assignment : 53 with multiple assignment : 58 with reference assignment : 79 with identical reference assignment : 43 with compatible reference assignment : 36 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1361 of 4151 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.10E+07 set for 1594 atoms. - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2485 of 4151 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 1594 atoms. - candid: peaks select " ** list=3" 227 of 3063 peaks, 305 of 4151 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.28E+07 set for 1594 atoms. - candid: peaks unassign ** Assignment of 4151 peaks deleted. - candid: peaks select ** 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1297 of 3973 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.49E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 579 upper limits added, 0/1 at lower/upper bound, average 4.22 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 579 upper limits, 826 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 218 37.7% 4.00-4.99 A: 305 52.7% 5.00-5.99 A: 51 8.8% 6.00- A: 0 0.0% All: 579 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2380 of 3973 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.46E+06 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 986 upper limits added, 11/22 at lower/upper bound, average 4.11 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 986 upper limits, 1446 assignments. - candid: caltab Distance constraints: -2.99 A: 66 6.7% 3.00-3.99 A: 342 34.7% 4.00-4.99 A: 471 47.8% 5.00-5.99 A: 107 10.9% 6.00- A: 0 0.0% All: 986 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 296 of 3973 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 93 upper limits added, 0/0 at lower/upper bound, average 4.43 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 93 upper limits, 161 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.2% 3.00-3.99 A: 14 15.1% 4.00-4.99 A: 58 62.4% 5.00-5.99 A: 18 19.4% 6.00- A: 0 0.0% All: 93 100.0% - candid: distance delete 161 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 579 upper limits, 826 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 986 upper limits, 1446 assignments. - candid: distance unique 321 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 93 upper limits, 161 assignments. - candid: distance unique 16 duplicate distance constraints deleted. - candid: distance multiple 424 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 897 upper limits, 1444 assignments. - candid: caltab Distance constraints: -2.99 A: 24 2.7% 3.00-3.99 A: 246 27.4% 4.00-4.99 A: 494 55.1% 5.00-5.99 A: 133 14.8% 6.00- A: 0 0.0% All: 897 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 897 upper limits, 1444 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 21 s, f = 61.2677. Structure annealed in 21 s, f = 72.5463. Structure annealed in 22 s, f = 44.7586. Structure annealed in 21 s, f = 50.2782. Structure annealed in 21 s, f = 53.8317. Structure annealed in 22 s, f = 120.314. Structure annealed in 21 s, f = 52.0850. Structure annealed in 21 s, f = 60.5038. Structure annealed in 22 s, f = 65.8906. Structure annealed in 21 s, f = 45.4962. Structure annealed in 21 s, f = 65.4655. Structure annealed in 22 s, f = 40.1303. Structure annealed in 22 s, f = 54.2317. Structure annealed in 21 s, f = 42.3133. Structure annealed in 22 s, f = 60.3901. Structure annealed in 22 s, f = 41.0138. Structure annealed in 22 s, f = 51.3082. Structure annealed in 22 s, f = 45.0437. Structure annealed in 21 s, f = 47.3825. Structure annealed in 21 s, f = 72.4272. Structure annealed in 22 s, f = 78.5701. Structure annealed in 21 s, f = 40.4666. Structure annealed in 21 s, f = 41.8422. Structure annealed in 21 s, f = 46.9530. Structure annealed in 21 s, f = 60.3999. Structure annealed in 21 s, f = 46.2110. Structure annealed in 21 s, f = 45.2691. Structure annealed in 21 s, f = 55.2047. Structure annealed in 21 s, f = 67.9998. Structure annealed in 22 s, f = 43.6782. Structure annealed in 21 s, f = 47.6486. Structure annealed in 21 s, f = 55.3217. Structure annealed in 21 s, f = 48.9352. Structure annealed in 22 s, f = 46.3705. Structure annealed in 22 s, f = 40.4526. Structure annealed in 21 s, f = 40.0484. Structure annealed in 21 s, f = 41.9128. Structure annealed in 21 s, f = 49.2725. Structure annealed in 22 s, f = 48.9752. Structure annealed in 22 s, f = 54.3515. Structure annealed in 22 s, f = 102.538. Structure annealed in 21 s, f = 43.7269. Structure annealed in 21 s, f = 50.3550. Structure annealed in 21 s, f = 47.2180. Structure annealed in 22 s, f = 54.7860. Structure annealed in 22 s, f = 44.7244. Structure annealed in 21 s, f = 42.5711. Structure annealed in 21 s, f = 45.5752. Structure annealed in 21 s, f = 65.1513. Structure annealed in 21 s, f = 127.595. Structure annealed in 21 s, f = 48.3103. Structure annealed in 22 s, f = 86.8591. Structure annealed in 21 s, f = 38.4893. Structure annealed in 21 s, f = 54.7206. Structure annealed in 22 s, f = 65.4344. Structure annealed in 21 s, f = 41.7979. Structure annealed in 21 s, f = 40.7826. Structure annealed in 22 s, f = 45.5459. Structure annealed in 21 s, f = 39.0342. Structure annealed in 21 s, f = 49.3162. Structure annealed in 22 s, f = 47.1139. Structure annealed in 22 s, f = 104.526. Structure annealed in 22 s, f = 125.568. Structure annealed in 22 s, f = 44.3774. Structure annealed in 22 s, f = 84.0150. Structure annealed in 21 s, f = 44.6498. Structure annealed in 22 s, f = 47.1672. Structure annealed in 21 s, f = 42.0125. Structure annealed in 21 s, f = 40.2531. Structure annealed in 21 s, f = 59.8820. Structure annealed in 22 s, f = 48.1727. Structure annealed in 22 s, f = 62.7844. Structure annealed in 21 s, f = 58.3313. Structure annealed in 21 s, f = 69.4183. Structure annealed in 21 s, f = 42.3658. Structure annealed in 21 s, f = 47.6936. Structure annealed in 21 s, f = 43.6299. Structure annealed in 21 s, f = 48.4979. Structure annealed in 21 s, f = 53.1080. Structure annealed in 22 s, f = 65.9051. Structure annealed in 21 s, f = 41.8045. Structure annealed in 21 s, f = 40.5897. Structure annealed in 22 s, f = 82.8499. Structure annealed in 21 s, f = 46.2141. Structure annealed in 22 s, f = 49.3562. Structure annealed in 21 s, f = 56.0599. Structure annealed in 22 s, f = 42.0603. Structure annealed in 21 s, f = 54.0921. Structure annealed in 22 s, f = 103.183. Structure annealed in 21 s, f = 53.9623. Structure annealed in 21 s, f = 63.2756. Structure annealed in 21 s, f = 64.7881. Structure annealed in 22 s, f = 132.531. Structure annealed in 21 s, f = 40.8410. Structure annealed in 21 s, f = 41.4721. Structure annealed in 22 s, f = 69.7736. Structure annealed in 21 s, f = 87.9013. Structure annealed in 21 s, f = 109.046. Structure annealed in 21 s, f = 40.9899. Structure annealed in 21 s, f = 52.0961. 100 structures finished in 107 s (1 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 38.49 57 48.5 1.06 34 25.7 0.53 18 267.4 41.10 2 39.03 55 47.8 1.14 34 27.7 0.51 18 232.8 26.58 3 40.05 62 47.8 1.05 37 29.8 0.57 19 275.9 37.12 4 40.13 65 47.9 1.27 33 28.1 0.58 14 214.7 28.88 5 40.25 72 51.0 1.18 30 27.2 0.50 16 239.7 38.30 6 40.45 60 48.9 1.50 31 26.8 0.50 22 302.5 31.13 7 40.47 54 45.2 1.82 42 27.2 0.60 21 261.8 31.80 8 40.59 63 46.0 1.67 27 27.8 0.62 18 275.3 29.52 9 40.78 60 49.1 1.29 36 27.7 0.57 19 254.7 27.89 10 40.84 62 47.0 1.12 36 30.3 0.64 15 238.1 26.75 11 40.99 73 51.6 1.09 36 31.0 0.55 16 211.0 24.91 12 41.01 60 47.4 1.67 37 27.8 0.68 19 259.3 27.96 13 41.47 66 48.8 1.27 45 30.2 0.64 18 252.8 28.70 14 41.80 70 49.9 1.22 35 29.1 0.55 21 264.5 29.48 15 41.80 67 49.4 1.08 41 29.8 0.44 21 290.0 39.68 16 41.84 62 50.1 1.13 42 30.4 0.57 18 246.0 34.82 17 41.91 59 47.2 1.54 37 30.6 0.63 22 288.7 29.65 18 42.01 65 50.4 1.12 39 30.4 0.48 23 287.8 33.13 19 42.06 63 50.8 1.17 36 25.8 0.57 14 221.7 30.67 20 42.31 70 52.2 1.03 31 30.1 0.54 17 239.5 31.07 Ave 40.92 63 48.8 1.27 36 28.7 0.56 18 256.2 31.46 +/- 1.00 5 1.8 0.23 4 1.6 0.06 3 25.3 4.44 Min 38.49 54 45.2 1.03 27 25.7 0.44 14 211.0 24.91 Max 42.31 73 52.2 1.82 45 31.0 0.68 23 302.5 41.10 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 897 upper limits, 1444 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1037 with diagonal assignment : 99 without assignment possibility : 202 with one assignment possibility : 48 with multiple assignment possibilities : 688 with given assignment possibilities : 0 with unique volume contribution : 489 with multiple volume contributions : 247 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 311 with assignment : 726 with unique assignment : 536 with multiple assignment : 190 with reference assignment : 467 with identical reference assignment : 342 with compatible reference assignment : 108 with incompatible reference assignment : 14 with additional reference assignment : 3 with additional assignment : 262 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 4.0 HN PHE 41 4.7 HN LEU 45 4.2 HN ARG+ 52 3.0 HN ALA 55 3.0 HB2 PHE 60 3.7 HN HIS 75 3.0 HB3 GLN 81 5.6 HN GLU- 85 5.9 HN ALA 92 3.5 HN ALA 96 6.0 HN GLY 97 5.1 HN ARG+ 106 4.9 HN LEU 107 3.0 HN VAL 109 3.9 HN VAL 113 8.1 HN SER 123 3.0 Peaks: selected : 1799 with diagonal assignment : 221 without assignment possibility : 422 with one assignment possibility : 73 with multiple assignment possibilities : 1083 with given assignment possibilities : 0 with unique volume contribution : 747 with multiple volume contributions : 409 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 523 with assignment : 1276 with unique assignment : 878 with multiple assignment : 398 with reference assignment : 647 with identical reference assignment : 359 with compatible reference assignment : 167 with incompatible reference assignment : 54 with additional reference assignment : 67 with additional assignment : 696 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.0 HB2 ASN 38 3.0 HA GLU- 40 3.4 HD3 PRO 43 3.4 HB2 ASP- 44 3.2 HB3 PRO 46 2.6 HG3 PRO 46 2.6 QD1 LEU 50 3.1 QB ALA 55 3.9 HB2 LEU 82 3.8 HB3 LEU 82 2.9 HA ARG+ 94 2.7 HA ALA 96 2.7 HG3 ARG+ 106 2.9 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 19 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 58 with multiple volume contributions : 53 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 117 with assignment : 110 with unique assignment : 63 with multiple assignment : 47 with reference assignment : 79 with identical reference assignment : 48 with compatible reference assignment : 31 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 31 Atoms with eliminated volume contribution > 2.5: QD PHE 60 3.0 HZ PHE 70 4.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1272 of 3917 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.37E+07 set for 1594 atoms. - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2356 of 3917 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 1594 atoms. - candid: peaks select " ** list=3" 227 of 3063 peaks, 289 of 3917 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.52E+07 set for 1594 atoms. - candid: peaks unassign ** Assignment of 3917 peaks deleted. - candid: peaks select ** 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1228 of 3790 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 576 upper limits added, 0/9 at lower/upper bound, average 4.35 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 576 upper limits, 754 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 169 29.3% 4.00-4.99 A: 324 56.2% 5.00-5.99 A: 78 13.5% 6.00- A: 0 0.0% All: 576 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2282 of 3790 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 979 upper limits added, 6/40 at lower/upper bound, average 4.25 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 979 upper limits, 1341 assignments. - candid: caltab Distance constraints: -2.99 A: 50 5.1% 3.00-3.99 A: 290 29.6% 4.00-4.99 A: 485 49.5% 5.00-5.99 A: 154 15.7% 6.00- A: 0 0.0% All: 979 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 280 of 3790 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.01E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 89 upper limits added, 0/10 at lower/upper bound, average 4.75 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 89 upper limits, 141 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 10 11.2% 4.00-4.99 A: 43 48.3% 5.00-5.99 A: 35 39.3% 6.00- A: 0 0.0% All: 89 100.0% - candid: distance delete 141 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 576 upper limits, 754 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 979 upper limits, 1341 assignments. - candid: distance unique 329 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 89 upper limits, 141 assignments. - candid: distance unique 18 duplicate distance constraints deleted. - candid: distance multiple 457 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 840 upper limits, 1216 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.9% 3.00-3.99 A: 193 23.0% 4.00-4.99 A: 440 52.4% 5.00-5.99 A: 191 22.7% 6.00- A: 0 0.0% All: 840 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 840 upper limits, 1216 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 20 s, f = 19.9839. Structure annealed in 20 s, f = 17.7853. Structure annealed in 20 s, f = 22.0882. Structure annealed in 20 s, f = 23.9325. Structure annealed in 21 s, f = 18.7099. Structure annealed in 20 s, f = 23.1753. Structure annealed in 20 s, f = 25.3528. Structure annealed in 20 s, f = 20.8824. Structure annealed in 20 s, f = 59.3899. Structure annealed in 20 s, f = 91.5752. Structure annealed in 21 s, f = 18.2080. Structure annealed in 21 s, f = 20.7148. Structure annealed in 20 s, f = 20.4576. Structure annealed in 21 s, f = 20.5243. Structure annealed in 20 s, f = 23.0289. Structure annealed in 20 s, f = 18.3697. Structure annealed in 21 s, f = 39.2259. Structure annealed in 20 s, f = 19.2718. Structure annealed in 21 s, f = 77.2626. Structure annealed in 20 s, f = 19.4800. Structure annealed in 20 s, f = 26.5280. Structure annealed in 20 s, f = 18.1815. Structure annealed in 20 s, f = 19.5535. Structure annealed in 20 s, f = 19.9088. Structure annealed in 19 s, f = 20.0215. Structure annealed in 20 s, f = 21.3831. Structure annealed in 20 s, f = 19.3889. Structure annealed in 20 s, f = 23.3677. Structure annealed in 20 s, f = 21.0324. Structure annealed in 21 s, f = 33.1621. Structure annealed in 20 s, f = 36.7414. Structure annealed in 20 s, f = 18.0814. Structure annealed in 20 s, f = 40.0696. Structure annealed in 19 s, f = 21.6511. Structure annealed in 20 s, f = 21.3267. Structure annealed in 20 s, f = 38.8415. Structure annealed in 20 s, f = 18.1594. Structure annealed in 20 s, f = 25.9557. Structure annealed in 21 s, f = 61.5913. Structure annealed in 20 s, f = 20.8823. Structure annealed in 20 s, f = 19.9021. Structure annealed in 20 s, f = 58.3895. Structure annealed in 20 s, f = 21.6725. Structure annealed in 20 s, f = 19.4375. Structure annealed in 20 s, f = 33.5821. Structure annealed in 20 s, f = 18.8929. Structure annealed in 20 s, f = 20.1705. Structure annealed in 20 s, f = 31.5359. Structure annealed in 20 s, f = 21.4078. Structure annealed in 20 s, f = 25.5377. Structure annealed in 20 s, f = 51.5165. Structure annealed in 21 s, f = 69.9253. Structure annealed in 20 s, f = 19.1503. Structure annealed in 20 s, f = 22.3244. Structure annealed in 20 s, f = 18.8892. Structure annealed in 20 s, f = 88.2890. Structure annealed in 21 s, f = 46.9597. Structure annealed in 20 s, f = 42.6882. Structure annealed in 20 s, f = 23.6442. Structure annealed in 20 s, f = 19.6519. Structure annealed in 20 s, f = 17.7636. Structure annealed in 20 s, f = 24.8996. Structure annealed in 20 s, f = 35.8893. Structure annealed in 20 s, f = 22.3985. Structure annealed in 20 s, f = 32.7579. Structure annealed in 20 s, f = 19.0355. Structure annealed in 20 s, f = 20.3082. Structure annealed in 20 s, f = 20.7105. Structure annealed in 20 s, f = 20.6649. Structure annealed in 20 s, f = 20.4929. Structure annealed in 20 s, f = 21.9735. Structure annealed in 20 s, f = 18.7586. Structure annealed in 20 s, f = 20.0098. Structure annealed in 20 s, f = 24.4793. Structure annealed in 20 s, f = 37.0249. Structure annealed in 20 s, f = 20.9987. Structure annealed in 19 s, f = 26.1160. Structure annealed in 20 s, f = 19.8810. Structure annealed in 20 s, f = 29.1406. Structure annealed in 20 s, f = 28.9945. Structure annealed in 20 s, f = 19.7999. Structure annealed in 21 s, f = 51.1188. Structure annealed in 20 s, f = 20.7103. Structure annealed in 20 s, f = 18.5977. Structure annealed in 20 s, f = 22.6812. Structure annealed in 20 s, f = 25.0432. Structure annealed in 20 s, f = 24.2409. Structure annealed in 20 s, f = 65.6183. Structure annealed in 20 s, f = 49.7206. Structure annealed in 20 s, f = 23.8461. Structure annealed in 20 s, f = 19.0180. Structure annealed in 20 s, f = 72.7972. Structure annealed in 20 s, f = 19.2693. Structure annealed in 20 s, f = 73.8044. Structure annealed in 20 s, f = 22.3343. Structure annealed in 20 s, f = 20.6587. Structure annealed in 20 s, f = 18.1072. Structure annealed in 20 s, f = 19.2959. Structure annealed in 17 s, f = 19.3204. Structure annealed in 17 s, f = 20.2098. 100 structures finished in 100 s (1 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 17.76 79 26.4 0.81 16 18.2 0.44 15 181.4 26.84 2 17.79 74 25.5 0.82 14 16.2 0.34 21 234.2 26.55 3 18.08 84 27.5 0.81 16 18.0 0.46 11 168.5 28.73 4 18.11 80 25.9 1.00 13 17.4 0.41 15 194.2 29.10 5 18.16 80 26.4 0.82 16 17.1 0.41 17 201.9 27.17 6 18.18 89 28.6 0.85 13 16.8 0.39 16 181.3 27.54 7 18.21 92 27.6 0.74 15 18.8 0.33 17 224.1 23.75 8 18.37 84 27.1 0.84 16 17.4 0.43 18 210.7 30.44 9 18.59 89 27.0 0.86 15 17.5 0.40 16 214.0 30.49 10 18.71 80 27.0 0.74 14 19.1 0.45 16 188.8 27.20 11 18.76 87 27.3 0.83 18 17.2 0.46 17 202.8 29.37 12 18.89 84 28.1 0.74 13 17.8 0.49 16 203.7 30.00 13 18.89 84 29.0 0.73 13 17.6 0.40 16 222.5 26.99 14 19.02 87 27.8 0.87 13 17.9 0.40 15 212.8 31.01 15 19.04 85 28.0 0.86 22 19.7 0.37 13 185.4 25.34 16 19.15 80 26.1 1.14 19 19.2 0.44 15 204.7 32.36 17 19.27 92 28.7 0.91 18 19.7 0.44 12 179.9 30.08 18 19.27 84 27.0 0.84 15 18.8 0.41 15 217.9 34.09 19 19.30 75 26.6 0.76 27 20.1 0.37 17 190.2 28.48 20 19.32 91 28.3 0.88 22 18.1 0.44 13 196.0 30.03 Ave 18.64 84 27.3 0.84 16 18.1 0.41 16 200.7 28.78 +/- 0.51 5 1.0 0.09 4 1.0 0.04 2 16.8 2.37 Min 17.76 74 25.5 0.73 13 16.2 0.33 11 168.5 23.75 Max 19.32 92 29.0 1.14 27 20.1 0.49 21 234.2 34.09 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 840 upper limits, 1216 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 99 without assignment possibility : 202 with one assignment possibility : 48 with multiple assignment possibilities : 688 with given assignment possibilities : 0 with unique volume contribution : 526 with multiple volume contributions : 210 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 311 with assignment : 726 with unique assignment : 567 with multiple assignment : 159 with reference assignment : 467 with identical reference assignment : 357 with compatible reference assignment : 90 with incompatible reference assignment : 17 with additional reference assignment : 3 with additional assignment : 262 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN ASN 38 3.1 HA ASN 38 4.0 HN PHE 41 4.6 HN LEU 45 4.3 HN ARG+ 52 3.0 HN ALA 55 3.0 HB2 PHE 60 3.7 HN HIS 75 3.0 HB3 ARG+ 78 2.7 HB3 GLN 81 5.7 HN GLU- 85 5.6 HN ALA 92 2.9 HN ALA 96 5.9 HN GLY 97 5.1 HN ARG+ 106 4.9 HN LEU 107 2.9 HN VAL 109 4.9 HN VAL 113 7.5 HN SER 123 3.0 Peaks: selected : 1799 with diagonal assignment : 221 without assignment possibility : 422 with one assignment possibility : 73 with multiple assignment possibilities : 1083 with given assignment possibilities : 0 with unique volume contribution : 805 with multiple volume contributions : 351 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 524 with assignment : 1275 with unique assignment : 925 with multiple assignment : 350 with reference assignment : 647 with identical reference assignment : 373 with compatible reference assignment : 150 with incompatible reference assignment : 58 with additional reference assignment : 66 with additional assignment : 694 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.0 HB2 ASN 38 2.9 HA GLU- 40 4.1 HD3 PRO 43 3.6 HB2 ASP- 44 3.6 QD1 LEU 50 3.3 QB ALA 55 3.9 HB2 LEU 82 3.6 HB3 LEU 82 2.9 HA GLN 89 2.5 HN GLU- 90 3.4 HG3 ARG+ 106 3.8 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 19 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 69 with multiple volume contributions : 42 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 118 with assignment : 109 with unique assignment : 73 with multiple assignment : 36 with reference assignment : 79 with identical reference assignment : 52 with compatible reference assignment : 26 with incompatible reference assignment : 1 with additional reference assignment : 0 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: QD PHE 60 3.0 HZ PHE 70 4.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1225 of 3767 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.39E+08 set for 1594 atoms. - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2270 of 3767 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.74E+08 set for 1594 atoms. - candid: peaks select " ** list=3" 227 of 3063 peaks, 272 of 3767 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.79E+07 set for 1594 atoms. - candid: peaks unassign ** Assignment of 3767 peaks deleted. - candid: peaks select ** 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1194 of 3682 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.87E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 573 upper limits added, 0/57 at lower/upper bound, average 4.67 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 573 upper limits, 717 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 68 11.9% 4.00-4.99 A: 322 56.2% 5.00-5.99 A: 183 31.9% 6.00- A: 0 0.0% All: 573 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 2222 of 3682 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.21E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 989 upper limits added, 0/200 at lower/upper bound, average 4.72 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 989 upper limits, 1291 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.7% 3.00-3.99 A: 154 15.6% 4.00-4.99 A: 396 40.0% 5.00-5.99 A: 422 42.7% 6.00- A: 0 0.0% All: 989 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 266 of 3682 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.58E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 89 upper limits added, 0/23 at lower/upper bound, average 4.91 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 89 upper limits, 127 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 9 10.1% 4.00-4.99 A: 32 36.0% 5.00-5.99 A: 47 52.8% 6.00- A: 0 0.0% All: 89 100.0% - candid: distance delete 127 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 573 upper limits, 717 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 989 upper limits, 1291 assignments. - candid: distance unique 351 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 89 upper limits, 127 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 524 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 755 upper limits, 1025 assignments. - candid: caltab Distance constraints: -2.99 A: 8 1.1% 3.00-3.99 A: 61 8.1% 4.00-4.99 A: 286 37.9% 5.00-5.99 A: 400 53.0% 6.00- A: 0 0.0% All: 755 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 755 upper limits, 1025 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 19 s, f = 52.6487. Structure annealed in 19 s, f = 10.2502. Structure annealed in 19 s, f = 44.0511. Structure annealed in 19 s, f = 11.4929. Structure annealed in 19 s, f = 9.15464. Structure annealed in 19 s, f = 27.4325. Structure annealed in 19 s, f = 42.0027. Structure annealed in 19 s, f = 9.86034. Structure annealed in 19 s, f = 11.2659. Structure annealed in 19 s, f = 42.6865. Structure annealed in 19 s, f = 34.1257. Structure annealed in 19 s, f = 30.6858. Structure annealed in 19 s, f = 31.4789. Structure annealed in 19 s, f = 23.6485. Structure annealed in 19 s, f = 18.1945. Structure annealed in 19 s, f = 7.85939. Structure annealed in 19 s, f = 8.26752. Structure annealed in 19 s, f = 30.4576. Structure annealed in 19 s, f = 10.5093. Structure annealed in 19 s, f = 8.15066. Structure annealed in 20 s, f = 25.3066. Structure annealed in 20 s, f = 22.6860. Structure annealed in 19 s, f = 11.9348. Structure annealed in 19 s, f = 15.3243. Structure annealed in 19 s, f = 9.14242. Structure annealed in 19 s, f = 32.5405. Structure annealed in 20 s, f = 68.9842. Structure annealed in 19 s, f = 10.1931. Structure annealed in 20 s, f = 11.1115. Structure annealed in 20 s, f = 12.0374. Structure annealed in 19 s, f = 46.7419. Structure annealed in 19 s, f = 26.7288. Structure annealed in 19 s, f = 39.7238. Structure annealed in 19 s, f = 49.4454. Structure annealed in 19 s, f = 9.14370. Structure annealed in 19 s, f = 9.42733. Structure annealed in 19 s, f = 11.1223. Structure annealed in 19 s, f = 9.79918. Structure annealed in 19 s, f = 17.8852. Structure annealed in 19 s, f = 11.2534. Structure annealed in 19 s, f = 9.88529. Structure annealed in 19 s, f = 9.60180. Structure annealed in 19 s, f = 8.84028. Structure annealed in 19 s, f = 40.9750. Structure annealed in 19 s, f = 9.64864. Structure annealed in 19 s, f = 15.7031. Structure annealed in 19 s, f = 21.8676. Structure annealed in 19 s, f = 25.9867. Structure annealed in 18 s, f = 16.5187. Structure annealed in 19 s, f = 20.2735. Structure annealed in 18 s, f = 14.0814. Structure annealed in 20 s, f = 65.6339. Structure annealed in 19 s, f = 8.38799. Structure annealed in 19 s, f = 21.2936. Structure annealed in 19 s, f = 7.91874. Structure annealed in 20 s, f = 18.6150. Structure annealed in 19 s, f = 8.99443. Structure annealed in 19 s, f = 45.2602. Structure annealed in 20 s, f = 18.0072. Structure annealed in 19 s, f = 15.2100. Structure annealed in 19 s, f = 42.7872. Structure annealed in 20 s, f = 10.5646. Structure annealed in 19 s, f = 21.9559. Structure annealed in 19 s, f = 9.75460. Structure annealed in 19 s, f = 17.6833. Structure annealed in 19 s, f = 11.4729. Structure annealed in 19 s, f = 11.0308. Structure annealed in 19 s, f = 16.4172. Structure annealed in 19 s, f = 42.1706. Structure annealed in 19 s, f = 20.7226. Structure annealed in 19 s, f = 10.0469. Structure annealed in 19 s, f = 43.8151. Structure annealed in 19 s, f = 36.9275. Structure annealed in 19 s, f = 33.6157. Structure annealed in 18 s, f = 10.4747. Structure annealed in 19 s, f = 44.3553. Structure annealed in 19 s, f = 7.96094. Structure annealed in 19 s, f = 8.50713. Structure annealed in 19 s, f = 11.0488. Structure annealed in 19 s, f = 21.3554. Structure annealed in 19 s, f = 20.3055. Structure annealed in 19 s, f = 19.0463. Structure annealed in 19 s, f = 38.4492. Structure annealed in 19 s, f = 19.7312. Structure annealed in 19 s, f = 16.0625. Structure annealed in 19 s, f = 10.1208. Structure annealed in 19 s, f = 47.0872. Structure annealed in 19 s, f = 13.2232. Structure annealed in 20 s, f = 46.7834. Structure annealed in 19 s, f = 11.4465. Structure annealed in 19 s, f = 9.76624. Structure annealed in 19 s, f = 36.6196. Structure annealed in 19 s, f = 17.2055. Structure annealed in 19 s, f = 8.99047. Structure annealed in 19 s, f = 10.0696. Structure annealed in 19 s, f = 38.0192. Structure annealed in 19 s, f = 41.6301. Structure annealed in 19 s, f = 9.22221. Structure annealed in 19 s, f = 55.3463. Structure annealed in 18 s, f = 24.3570. 100 structures finished in 97 s (0 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.86 43 13.5 0.69 2 10.1 0.24 15 138.2 21.16 2 7.92 44 13.1 0.71 6 11.0 0.34 9 136.1 21.42 3 7.96 43 12.5 0.63 4 9.4 0.26 13 142.9 26.66 4 8.15 44 13.5 0.73 4 9.5 0.27 9 132.3 24.49 5 8.27 45 14.0 0.56 1 9.4 0.28 14 150.6 25.72 6 8.39 45 13.3 0.79 2 10.7 0.22 10 155.6 26.32 7 8.51 40 13.9 0.70 5 9.8 0.33 9 135.1 22.34 8 8.84 48 13.8 0.65 9 11.6 0.31 9 135.7 25.47 9 8.99 45 14.1 0.70 6 10.7 0.32 10 157.5 23.95 10 8.99 56 14.8 0.68 2 11.3 0.33 12 159.7 24.77 11 9.14 39 13.4 0.64 5 13.4 0.28 13 164.0 23.40 12 9.14 54 15.8 0.60 6 12.0 0.36 12 147.9 21.46 13 9.15 46 13.8 0.74 8 11.8 0.32 14 141.7 27.56 14 9.22 50 14.2 0.70 9 11.9 0.47 10 131.7 26.81 15 9.43 50 14.7 0.68 8 11.2 0.29 9 142.8 21.68 16 9.60 43 14.2 0.81 7 11.8 0.37 8 129.8 23.55 17 9.65 50 14.8 0.69 10 12.3 0.32 10 144.7 24.90 18 9.75 51 14.9 0.58 11 13.2 0.42 10 130.1 25.94 19 9.77 50 15.5 0.73 9 12.4 0.36 9 130.6 22.41 20 9.80 45 14.2 0.75 11 12.5 0.29 10 144.3 28.30 Ave 8.93 47 14.1 0.69 6 11.3 0.32 11 142.6 24.42 +/- 0.64 4 0.8 0.06 3 1.2 0.06 2 10.2 2.13 Min 7.86 39 12.5 0.56 1 9.4 0.22 8 129.8 21.16 Max 9.80 56 15.8 0.81 11 13.4 0.47 15 164.0 28.30 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 755 upper limits, 1025 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 647 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. Chemical shift list "bc019267.prot" read, 860 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3063 peaks set. - candid:loadlists: peaks select none 0 of 3063 peaks, 0 of 3063 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3063 peaks deleted. - candid:loadlists: peaks select "! *, *" 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 99 without assignment possibility : 202 with one assignment possibility : 48 with multiple assignment possibilities : 688 with given assignment possibilities : 0 with unique volume contribution : 727 with multiple volume contributions : 0 eliminated by violation filter : 9 Peaks: selected : 1037 without assignment : 324 with assignment : 713 with unique assignment : 713 with multiple assignment : 0 with reference assignment : 467 with identical reference assignment : 420 with compatible reference assignment : 0 with incompatible reference assignment : 43 with additional reference assignment : 4 with additional assignment : 250 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 2.7 HN ASN 38 3.0 HA ASN 38 4.9 HA ALA 39 2.7 HN PHE 41 4.0 HN ASP- 42 3.5 HN LEU 45 3.8 HN ARG+ 52 3.0 HN ALA 55 2.8 HN ALA 57 3.0 HN ILE 61 4.0 HD22 ASN 65 2.5 HN LYS+ 67 3.6 HB3 GLN 81 4.9 HN GLU- 85 3.1 HN GLU- 90 3.0 HN ALA 95 2.7 HN ALA 96 4.9 HN GLY 97 3.4 HN ARG+ 106 4.9 HN LEU 107 3.1 HN VAL 113 5.9 HN SER 123 3.0 Peaks: selected : 1799 with diagonal assignment : 221 without assignment possibility : 422 with one assignment possibility : 73 with multiple assignment possibilities : 1083 with given assignment possibilities : 0 with unique volume contribution : 1141 with multiple volume contributions : 0 eliminated by violation filter : 15 Peaks: selected : 1799 without assignment : 541 with assignment : 1258 with unique assignment : 1258 with multiple assignment : 0 with reference assignment : 647 with identical reference assignment : 464 with compatible reference assignment : 0 with incompatible reference assignment : 117 with additional reference assignment : 66 with additional assignment : 677 Atoms with eliminated volume contribution > 2.5: HA ASN 38 2.9 HB2 ASN 38 2.7 HA GLU- 40 3.5 HA2 GLY 49 2.6 QD1 LEU 50 3.2 QB ALA 55 2.8 HB THR 68 3.7 HB2 LEU 82 4.2 HB3 LEU 82 3.6 QE TYR 87 2.8 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 19 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 111 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 119 with assignment : 108 with unique assignment : 108 with multiple assignment : 0 with reference assignment : 79 with identical reference assignment : 68 with compatible reference assignment : 0 with incompatible reference assignment : 10 with additional reference assignment : 1 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: QD PHE 60 3.0 HZ PHE 70 3.4 - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1037 of 3063 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.42E+08 set for 1594 atoms. - candid: peaks select " ** list=2" 1799 of 3063 peaks, 1799 of 3063 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.65E+07 set for 1594 atoms. - candid: peaks select " ** list=3" 227 of 3063 peaks, 227 of 3063 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.82E+07 set for 1594 atoms. - candid: peaks unassign ** Assignment of 3063 peaks deleted. - candid: peaks select ** 3063 of 3063 peaks, 3063 of 3063 assignments selected. - candid: peaks select " ** list=1" 1037 of 3063 peaks, 1037 of 3063 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1037 peaks, 655 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1037 peaks, 467 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.06E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=1" 556 upper limits added, 0/60 at lower/upper bound, average 4.70 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 556 upper limits, 556 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 61 11.0% 4.00-4.99 A: 301 54.1% 5.00-5.99 A: 194 34.9% 6.00- A: 0 0.0% All: 556 100.0% - candid: peaks select " ** list=2" 1799 of 3063 peaks, 1799 of 3063 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1799 peaks, 1177 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1799 peaks, 647 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.41E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=2" 956 upper limits added, 0/215 at lower/upper bound, average 4.75 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 956 upper limits, 956 assignments. - candid: caltab Distance constraints: -2.99 A: 15 1.6% 3.00-3.99 A: 145 15.2% 4.00-4.99 A: 371 38.8% 5.00-5.99 A: 425 44.5% 6.00- A: 0 0.0% All: 956 100.0% - candid: peaks select " ** list=3" 227 of 3063 peaks, 227 of 3063 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 97 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 227 peaks, 79 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.75E+07 set for 1594 atoms. - candid: peaks calibrate " ** list=3" 85 upper limits added, 0/21 at lower/upper bound, average 4.92 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 85 upper limits, 85 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.2% 3.00-3.99 A: 8 9.4% 4.00-4.99 A: 31 36.5% 5.00-5.99 A: 45 52.9% 6.00- A: 0 0.0% All: 85 100.0% - candid: distance delete 85 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 556 upper limits, 556 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 956 upper limits, 956 assignments. - candid: distance unique 445 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 85 upper limits, 85 assignments. - candid: distance unique 31 duplicate distance constraints deleted. - candid: distance multiple 455 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 666 upper limits, 666 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.1% 3.00-3.99 A: 53 8.0% 4.00-4.99 A: 251 37.7% 5.00-5.99 A: 355 53.3% 6.00- A: 0 0.0% All: 666 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 89 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 666 upper limits, 666 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 17 s, f = 35.9460. Structure annealed in 17 s, f = 9.57048. Structure annealed in 18 s, f = 32.2096. Structure annealed in 18 s, f = 38.8535. Structure annealed in 18 s, f = 15.8263. Structure annealed in 18 s, f = 14.4154. Structure annealed in 17 s, f = 12.5210. Structure annealed in 17 s, f = 14.4829. Structure annealed in 17 s, f = 11.3772. Structure annealed in 17 s, f = 38.5459. Structure annealed in 18 s, f = 16.8889. Structure annealed in 18 s, f = 10.5035. Structure annealed in 18 s, f = 7.27243. Structure annealed in 17 s, f = 10.0370. Structure annealed in 17 s, f = 12.6024. Structure annealed in 17 s, f = 8.34215. Structure annealed in 17 s, f = 9.50173. Structure annealed in 17 s, f = 10.1663. Structure annealed in 18 s, f = 22.2565. Structure annealed in 18 s, f = 8.55881. Structure annealed in 18 s, f = 10.9818. Structure annealed in 18 s, f = 39.5051. Structure annealed in 18 s, f = 10.7976. Structure annealed in 17 s, f = 9.63054. Structure annealed in 17 s, f = 20.0173. Structure annealed in 17 s, f = 18.5521. Structure annealed in 17 s, f = 11.1894. Structure annealed in 18 s, f = 18.3521. Structure annealed in 17 s, f = 10.4933. Structure annealed in 18 s, f = 12.2823. Structure annealed in 17 s, f = 9.75195. Structure annealed in 17 s, f = 8.86782. Structure annealed in 17 s, f = 10.9613. Structure annealed in 17 s, f = 9.82429. Structure annealed in 18 s, f = 19.7340. Structure annealed in 18 s, f = 61.2067. Structure annealed in 18 s, f = 10.4607. Structure annealed in 18 s, f = 33.1972. Structure annealed in 18 s, f = 9.77040. Structure annealed in 18 s, f = 44.6017. Structure annealed in 17 s, f = 13.5332. Structure annealed in 17 s, f = 17.0458. Structure annealed in 18 s, f = 10.3204. Structure annealed in 18 s, f = 10.3160. Structure annealed in 18 s, f = 8.76847. Structure annealed in 17 s, f = 10.0211. Structure annealed in 18 s, f = 21.0350. Structure annealed in 18 s, f = 22.5047. Structure annealed in 17 s, f = 8.40557. Structure annealed in 17 s, f = 8.96783. Structure annealed in 17 s, f = 8.54551. Structure annealed in 17 s, f = 10.1190. Structure annealed in 18 s, f = 8.99287. Structure annealed in 18 s, f = 10.2934. Structure annealed in 17 s, f = 32.3258. Structure annealed in 18 s, f = 9.03210. Structure annealed in 18 s, f = 9.87283. Structure annealed in 17 s, f = 9.42743. Structure annealed in 18 s, f = 8.34080. Structure annealed in 18 s, f = 12.4295. Structure annealed in 18 s, f = 9.79844. Structure annealed in 18 s, f = 20.6322. Structure annealed in 18 s, f = 44.6694. Structure annealed in 18 s, f = 11.4390. Structure annealed in 18 s, f = 31.9425. Structure annealed in 17 s, f = 8.61516. Structure annealed in 18 s, f = 9.26583. Structure annealed in 18 s, f = 11.0588. Structure annealed in 18 s, f = 9.51857. Structure annealed in 17 s, f = 10.7565. Structure annealed in 18 s, f = 22.0239. Structure annealed in 18 s, f = 8.87759. Structure annealed in 17 s, f = 9.57635. Structure annealed in 17 s, f = 11.5261. Structure annealed in 18 s, f = 8.95194. Structure annealed in 18 s, f = 57.5345. Structure annealed in 17 s, f = 12.3784. Structure annealed in 18 s, f = 35.3511. Structure annealed in 18 s, f = 8.93183. Structure annealed in 17 s, f = 11.0169. Structure annealed in 17 s, f = 8.99440. Structure annealed in 18 s, f = 11.0494. Structure annealed in 18 s, f = 33.6042. Structure annealed in 18 s, f = 14.8431. Structure annealed in 18 s, f = 12.2493. Structure annealed in 17 s, f = 11.4878. Structure annealed in 17 s, f = 12.2651. Structure annealed in 18 s, f = 9.81399. Structure annealed in 18 s, f = 8.87295. Structure annealed in 18 s, f = 13.0682. Structure annealed in 18 s, f = 8.28309. Structure annealed in 17 s, f = 9.78377. Structure annealed in 17 s, f = 11.6628. Structure annealed in 18 s, f = 23.1746. Structure annealed in 18 s, f = 51.4900. Structure annealed in 18 s, f = 8.45595. Structure annealed in 17 s, f = 8.81425. Structure annealed in 17 s, f = 9.49851. Structure annealed in 15 s, f = 27.1112. Structure annealed in 15 s, f = 10.0570. 100 structures finished in 87 s (0 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.27 33 11.7 0.82 3 6.7 0.29 9 129.5 21.72 2 8.28 38 12.6 0.86 4 9.1 0.31 8 122.1 23.45 3 8.34 46 13.8 0.86 6 9.8 0.32 8 128.0 18.17 4 8.34 37 12.9 0.95 3 9.2 0.23 6 128.0 20.93 5 8.41 35 12.5 0.88 8 9.3 0.30 7 128.7 22.06 6 8.46 36 12.8 0.96 6 9.4 0.29 7 135.6 21.19 7 8.55 41 13.6 1.01 3 8.9 0.31 8 127.8 23.56 8 8.56 45 14.2 0.93 5 9.2 0.29 7 116.4 21.40 9 8.62 37 12.0 1.00 10 10.7 0.41 5 118.0 21.95 10 8.77 42 13.4 0.85 6 9.5 0.26 10 128.8 20.50 11 8.81 39 12.4 1.13 7 11.3 0.32 9 140.4 19.54 12 8.87 44 13.8 1.23 4 10.9 0.24 9 132.1 20.91 13 8.87 36 12.0 1.16 7 10.1 0.27 9 121.1 22.98 14 8.88 41 13.2 0.98 9 9.6 0.30 11 134.9 21.92 15 8.93 44 13.2 1.00 6 10.5 0.39 9 142.9 20.95 16 8.95 39 12.8 1.10 10 9.6 0.33 9 131.8 21.68 17 8.97 35 13.0 1.20 9 10.2 0.29 6 115.6 20.24 18 8.99 41 12.4 0.73 7 8.8 0.41 6 128.9 25.31 19 8.99 43 13.4 0.99 5 9.9 0.33 12 156.6 22.98 20 9.03 45 14.0 1.21 4 9.4 0.28 10 137.1 21.69 Ave 8.64 40 13.0 0.99 6 9.6 0.31 8 130.2 21.66 +/- 0.40 4 0.7 0.14 2 0.9 0.05 2 9.5 1.51 Min 7.27 33 11.7 0.73 3 6.7 0.23 5 115.6 18.17 Max 9.03 46 14.2 1.23 10 11.3 0.41 12 156.6 25.31 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 06-Jan-2005 09:14:10