06-Jan-2005 18:18:41 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, 67 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, 67 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 6 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 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 326 1 0.192 HB2 PHE 60 464 1 -0.116 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 6 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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 LEU 54 1.660 1.857 0.788 10 CB ALA 55 19.278 60.965 41.687 3 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 CB THR 68 68.847 68.544 0.417 9 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 ARG+ 78 1.959 2.022 0.065 8 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 32 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 37 3 -0.425 CA PRO 86 68 3 -977.189 CG ARG+ 58 74 3 -0.486 CG2 THR 68 146 1 0.048 QG2 THR 64 146 2 0.045 QG2 THR 64 191 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 87 316 1 0.050 HB3 LEU 50 335 1 0.174 HB3 ASP- 44 373 3 -0.860 CA ALA 39 391 3 -0.575 CD PRO 37 392 3 -0.657 CD PRO 37 398 3 -0.779 CD PRO 37 401 3 -0.797 CD PRO 37 408 3 -0.816 CD PRO 37 420 2 0.047 HA2 GLY 47 491 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 59 639 3 0.434 CB LYS+ 77 703 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 64 811 3 -0.417 CB THR 68 822 3 -1.218 CG ARG+ 94 881 1 -0.788 HB3 LEU 54 955 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 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 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 1365 3 0.403 CD2 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 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 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 1558 3 41.687 CB ALA 55 1560 3 41.687 CB ALA 55 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 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 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 2191 2 0.063 HB3 ARG+ 78 2192 2 0.063 HB3 ARG+ 78 154 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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, 67 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 2798 of 7945 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.34E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 596 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 596 upper limits, 2350 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.9% 3.00-3.99 A: 311 52.2% 4.00-4.99 A: 261 43.8% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 596 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 4620 of 7945 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.88E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1027 upper limits added, 25/4 at lower/upper bound, average 3.77 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 1027 upper limits, 3733 assignments. - candid: caltab Distance constraints: -2.99 A: 130 12.7% 3.00-3.99 A: 513 50.0% 4.00-4.99 A: 361 35.2% 5.00-5.99 A: 23 2.2% 6.00- A: 0 0.0% All: 1027 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 527 of 7945 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.93E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 109 upper limits added, 3/0 at lower/upper bound, average 3.49 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 109 upper limits, 408 assignments. - candid: caltab Distance constraints: -2.99 A: 15 13.8% 3.00-3.99 A: 81 74.3% 4.00-4.99 A: 13 11.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 109 100.0% - candid: distance delete 408 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 596 upper limits, 2350 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 1027 upper limits, 3733 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 109 upper limits, 408 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 217 of 1660 distance constraints, 705 of 6290 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 217 constraints: 1 unchanged, 216 combined, 0 deleted. - candid: distance select "*, *" 1660 of 1660 distance constraints, 7040 of 7040 assignments selected. - candid: distance multiple 469 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1191 upper limits, 5520 assignments. - candid: caltab Distance constraints: -2.99 A: 95 8.0% 3.00-3.99 A: 655 55.0% 4.00-4.99 A: 424 35.6% 5.00-5.99 A: 17 1.4% 6.00- A: 0 0.0% All: 1191 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, 67 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1191 upper limits, 5520 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 32 s, f = 201.575. Structure annealed in 31 s, f = 189.829. Structure annealed in 32 s, f = 184.574. Structure annealed in 32 s, f = 217.757. Structure annealed in 32 s, f = 160.660. Structure annealed in 32 s, f = 213.862. Structure annealed in 31 s, f = 188.106. Structure annealed in 31 s, f = 244.262. Structure annealed in 30 s, f = 166.798. Structure annealed in 30 s, f = 239.577. Structure annealed in 31 s, f = 185.028. Structure annealed in 31 s, f = 224.424. Structure annealed in 31 s, f = 202.770. Structure annealed in 30 s, f = 185.793. Structure annealed in 31 s, f = 183.125. Structure annealed in 31 s, f = 185.663. Structure annealed in 32 s, f = 191.796. Structure annealed in 32 s, f = 199.498. Structure annealed in 32 s, f = 165.677. Structure annealed in 32 s, f = 207.282. Structure annealed in 30 s, f = 175.385. Structure annealed in 32 s, f = 215.323. Structure annealed in 31 s, f = 202.934. Structure annealed in 31 s, f = 216.088. Structure annealed in 29 s, f = 186.980. Structure annealed in 31 s, f = 225.860. Structure annealed in 30 s, f = 212.431. Structure annealed in 31 s, f = 198.005. Structure annealed in 31 s, f = 180.008. Structure annealed in 32 s, f = 213.568. Structure annealed in 32 s, f = 210.834. Structure annealed in 31 s, f = 165.573. Structure annealed in 32 s, f = 203.055. Structure annealed in 32 s, f = 192.512. Structure annealed in 31 s, f = 208.350. Structure annealed in 31 s, f = 224.766. Structure annealed in 30 s, f = 247.242. Structure annealed in 30 s, f = 189.840. Structure annealed in 31 s, f = 206.573. Structure annealed in 31 s, f = 156.782. Structure annealed in 31 s, f = 197.925. Structure annealed in 31 s, f = 183.151. Structure annealed in 32 s, f = 226.998. Structure annealed in 31 s, f = 191.955. Structure annealed in 32 s, f = 188.862. Structure annealed in 31 s, f = 200.245. Structure annealed in 32 s, f = 256.100. Structure annealed in 31 s, f = 222.071. Structure annealed in 30 s, f = 216.996. Structure annealed in 30 s, f = 202.321. Structure annealed in 31 s, f = 207.254. Structure annealed in 31 s, f = 186.753. Structure annealed in 31 s, f = 195.176. Structure annealed in 32 s, f = 231.546. Structure annealed in 31 s, f = 185.142. Structure annealed in 32 s, f = 190.066. Structure annealed in 32 s, f = 195.556. Structure annealed in 31 s, f = 171.698. Structure annealed in 31 s, f = 172.908. Structure annealed in 32 s, f = 181.214. Structure annealed in 30 s, f = 166.545. Structure annealed in 30 s, f = 200.613. Structure annealed in 31 s, f = 304.940. Structure annealed in 31 s, f = 170.429. Structure annealed in 31 s, f = 193.650. Structure annealed in 31 s, f = 226.976. Structure annealed in 31 s, f = 186.521. Structure annealed in 31 s, f = 175.285. Structure annealed in 31 s, f = 182.675. Structure annealed in 32 s, f = 171.505. Structure annealed in 31 s, f = 149.503. Structure annealed in 32 s, f = 210.321. Structure annealed in 30 s, f = 224.668. Structure annealed in 30 s, f = 210.001. Structure annealed in 31 s, f = 181.354. Structure annealed in 31 s, f = 203.930. Structure annealed in 31 s, f = 163.294. Structure annealed in 31 s, f = 200.052. Structure annealed in 32 s, f = 182.274. Structure annealed in 32 s, f = 188.482. Structure annealed in 31 s, f = 165.860. Structure annealed in 31 s, f = 203.880. Structure annealed in 32 s, f = 171.982. Structure annealed in 32 s, f = 243.275. Structure annealed in 30 s, f = 274.241. Structure annealed in 30 s, f = 191.462. Structure annealed in 31 s, f = 184.106. Structure annealed in 31 s, f = 181.502. Structure annealed in 31 s, f = 195.180. Structure annealed in 31 s, f = 230.850. Structure annealed in 31 s, f = 198.591. Structure annealed in 31 s, f = 199.836. Structure annealed in 32 s, f = 218.203. Structure annealed in 31 s, f = 162.420. Structure annealed in 32 s, f = 215.205. Structure annealed in 32 s, f = 190.003. Structure annealed in 30 s, f = 241.390. Structure annealed in 30 s, f = 174.238. Structure annealed in 25 s, f = 181.197. Structure annealed in 25 s, f = 166.863. 100 structures finished in 276 s (2 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 1 149.50 7 121.9 2.48 105 65.4 0.79 39 546.7 35.04 2 156.78 14 124.5 2.67 107 63.1 0.86 32 454.3 36.76 3 160.66 12 125.6 4.01 118 68.4 0.89 27 398.2 38.07 4 162.42 9 130.5 2.48 115 65.0 0.73 36 541.4 27.38 5 163.29 9 134.4 3.49 98 62.0 0.85 34 526.1 34.91 6 165.57 9 137.0 2.20 118 70.5 0.88 28 378.9 32.09 7 165.68 12 129.2 2.42 116 66.9 0.71 41 649.1 38.43 8 165.86 6 122.5 3.64 126 69.4 0.84 47 736.6 45.88 9 166.54 11 134.7 2.55 129 66.0 0.64 31 475.6 29.00 10 166.80 8 133.7 2.20 117 68.4 0.70 38 671.4 42.43 11 166.86 10 135.4 2.78 96 58.3 0.92 34 618.3 69.13 12 170.43 9 132.5 3.33 122 69.1 0.75 36 579.0 59.89 13 171.51 9 138.3 2.72 121 74.2 0.76 37 580.5 38.05 14 171.70 12 138.3 2.46 105 64.1 0.94 42 645.2 48.96 15 171.98 11 133.8 2.52 136 74.6 0.86 41 634.5 49.39 16 172.89 7 133.2 2.12 132 73.4 1.16 44 687.2 39.85 17 174.24 10 129.9 2.05 119 68.4 0.77 34 697.8 86.18 18 175.28 11 133.7 3.20 125 68.2 0.62 36 605.9 54.77 19 175.38 11 137.6 2.62 128 76.5 1.12 33 394.9 22.71 20 180.01 10 130.2 2.05 124 73.3 1.00 41 756.8 49.37 Ave 167.67 10 131.8 2.70 118 68.3 0.84 37 578.9 43.91 +/- 6.91 2 4.9 0.54 11 4.5 0.14 5 110.4 14.66 Min 149.50 6 121.9 2.05 96 58.3 0.62 27 378.9 22.71 Max 180.01 14 138.3 4.01 136 76.5 1.16 47 756.8 86.18 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, 67 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, 1191 upper limits, 5520 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 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 : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 150 with multiple volume contributions : 534 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 344 with assignment : 693 with unique assignment : 223 with multiple assignment : 470 with reference assignment : 467 with identical reference assignment : 154 with compatible reference assignment : 309 with incompatible reference assignment : 2 with additional reference assignment : 2 with additional assignment : 228 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 4.2 HN PHE 41 2.9 HN ASP- 42 3.4 HN GLY 48 3.4 HN ALA 55 5.0 HA PHE 60 3.1 HD22 ASN 65 2.9 HN GLU- 85 5.0 HN GLU- 93 2.9 HN ALA 95 3.9 HN ALA 96 7.0 HN GLY 97 4.0 HN TYR 101 6.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 277 with multiple volume contributions : 864 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 518 with assignment : 1284 with unique assignment : 410 with multiple assignment : 874 with reference assignment : 521 with identical reference assignment : 184 with compatible reference assignment : 262 with incompatible reference assignment : 42 with additional reference assignment : 33 with additional assignment : 796 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.4 HA GLU- 40 5.3 HD3 PRO 43 3.0 HG3 PRO 46 2.5 HB2 PHE 60 2.5 QB ALA 92 2.5 HG2 GLU- 93 4.2 HA ALA 96 2.9 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 28 with multiple volume contributions : 88 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 37 with multiple assignment : 84 with reference assignment : 79 with identical reference assignment : 29 with compatible reference assignment : 49 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 43 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 2204 of 6793 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.54E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 4098 of 6793 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.05E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 491 of 6793 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.94E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 6793 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1915 of 6105 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.35E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 581 upper limits added, 0/1 at lower/upper bound, average 4.18 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 581 upper limits, 1452 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 233 40.1% 4.00-4.99 A: 308 53.0% 5.00-5.99 A: 35 6.0% 6.00- A: 0 0.0% All: 581 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 3710 of 6105 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.49E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1023 upper limits added, 14/21 at lower/upper bound, average 4.13 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1023 upper limits, 2819 assignments. - candid: caltab Distance constraints: -2.99 A: 65 6.4% 3.00-3.99 A: 349 34.1% 4.00-4.99 A: 491 48.0% 5.00-5.99 A: 118 11.5% 6.00- A: 0 0.0% All: 1023 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 480 of 6105 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.96E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 107 upper limits added, 0/13 at lower/upper bound, average 4.77 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 107 upper limits, 359 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 13 12.1% 4.00-4.99 A: 52 48.6% 5.00-5.99 A: 41 38.3% 6.00- A: 0 0.0% All: 107 100.0% - candid: distance delete 359 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 581 upper limits, 1452 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1023 upper limits, 2819 assignments. - candid: distance unique 135 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 107 upper limits, 359 assignments. - candid: distance unique 12 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 168 of 1564 distance constraints, 468 of 4397 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 168 constraints: 0 unchanged, 168 combined, 0 deleted. - candid: distance select "*, *" 1564 of 1564 distance constraints, 4865 of 4865 assignments selected. - candid: distance multiple 513 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1051 upper limits, 3652 assignments. - candid: caltab Distance constraints: -2.99 A: 35 3.3% 3.00-3.99 A: 326 31.0% 4.00-4.99 A: 574 54.6% 5.00-5.99 A: 116 11.0% 6.00- A: 0 0.0% All: 1051 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, 67 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1051 upper limits, 3652 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 23 s, f = 67.4386. Structure annealed in 23 s, f = 66.4458. Structure annealed in 23 s, f = 81.1240. Structure annealed in 23 s, f = 63.5341. Structure annealed in 23 s, f = 45.3518. Structure annealed in 23 s, f = 83.4577. Structure annealed in 23 s, f = 47.8679. Structure annealed in 23 s, f = 55.6644. Structure annealed in 23 s, f = 75.0388. Structure annealed in 23 s, f = 64.3832. Structure annealed in 22 s, f = 69.1908. Structure annealed in 22 s, f = 62.2795. Structure annealed in 23 s, f = 47.4199. Structure annealed in 23 s, f = 49.3526. Structure annealed in 23 s, f = 48.7909. Structure annealed in 23 s, f = 65.1545. Structure annealed in 23 s, f = 62.0111. Structure annealed in 22 s, f = 40.6208. Structure annealed in 23 s, f = 78.9604. Structure annealed in 23 s, f = 98.4619. Structure annealed in 23 s, f = 65.7341. Structure annealed in 22 s, f = 91.9898. Structure annealed in 22 s, f = 60.6774. Structure annealed in 24 s, f = 49.2175. Structure annealed in 22 s, f = 43.5223. Structure annealed in 23 s, f = 51.4643. Structure annealed in 23 s, f = 83.0184. Structure annealed in 23 s, f = 56.0970. Structure annealed in 23 s, f = 46.5130. Structure annealed in 22 s, f = 53.2993. Structure annealed in 22 s, f = 51.5979. Structure annealed in 23 s, f = 64.3308. Structure annealed in 23 s, f = 59.4034. Structure annealed in 22 s, f = 69.4838. Structure annealed in 23 s, f = 55.8805. Structure annealed in 23 s, f = 54.7424. Structure annealed in 22 s, f = 41.8605. Structure annealed in 23 s, f = 83.8502. Structure annealed in 23 s, f = 52.2317. Structure annealed in 23 s, f = 55.6936. Structure annealed in 23 s, f = 57.5152. Structure annealed in 23 s, f = 58.4498. Structure annealed in 22 s, f = 66.6725. Structure annealed in 22 s, f = 43.1701. Structure annealed in 23 s, f = 41.7795. Structure annealed in 23 s, f = 45.6463. Structure annealed in 23 s, f = 42.3736. Structure annealed in 23 s, f = 59.0453. Structure annealed in 23 s, f = 68.4476. Structure annealed in 23 s, f = 49.9142. Structure annealed in 23 s, f = 59.3161. Structure annealed in 23 s, f = 68.5104. Structure annealed in 22 s, f = 48.1557. Structure annealed in 22 s, f = 61.3495. Structure annealed in 23 s, f = 76.9417. Structure annealed in 23 s, f = 55.7736. Structure annealed in 23 s, f = 46.1185. Structure annealed in 23 s, f = 40.6505. Structure annealed in 23 s, f = 47.6591. Structure annealed in 23 s, f = 55.5217. Structure annealed in 23 s, f = 83.3221. Structure annealed in 22 s, f = 56.0736. Structure annealed in 22 s, f = 45.2365. Structure annealed in 23 s, f = 58.8681. Structure annealed in 23 s, f = 53.8691. Structure annealed in 23 s, f = 68.8152. Structure annealed in 23 s, f = 47.3052. Structure annealed in 23 s, f = 62.6803. Structure annealed in 23 s, f = 40.2453. Structure annealed in 23 s, f = 66.2805. Structure annealed in 23 s, f = 63.1998. Structure annealed in 23 s, f = 57.8948. Structure annealed in 22 s, f = 63.1398. Structure annealed in 22 s, f = 92.0001. Structure annealed in 22 s, f = 92.3436. Structure annealed in 23 s, f = 57.1278. Structure annealed in 23 s, f = 67.9556. Structure annealed in 23 s, f = 65.7402. Structure annealed in 23 s, f = 63.1782. Structure annealed in 23 s, f = 56.4916. Structure annealed in 23 s, f = 72.7170. Structure annealed in 23 s, f = 51.8293. Structure annealed in 23 s, f = 62.1208. Structure annealed in 23 s, f = 59.0658. Structure annealed in 22 s, f = 63.5082. Structure annealed in 22 s, f = 46.8460. Structure annealed in 22 s, f = 85.4323. Structure annealed in 23 s, f = 56.0247. Structure annealed in 23 s, f = 77.2460. Structure annealed in 23 s, f = 69.0344. Structure annealed in 23 s, f = 66.0184. Structure annealed in 23 s, f = 49.2709. Structure annealed in 23 s, f = 91.8176. Structure annealed in 23 s, f = 47.3349. Structure annealed in 23 s, f = 60.6249. Structure annealed in 23 s, f = 49.3596. Structure annealed in 22 s, f = 86.0913. Structure annealed in 22 s, f = 55.0105. Structure annealed in 20 s, f = 65.1791. Structure annealed in 19 s, f = 73.7260. 100 structures finished in 203 s (2 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 40.25 8 50.0 1.45 19 22.6 0.54 22 306.9 26.86 2 40.62 12 46.8 1.49 24 20.6 0.50 20 287.0 37.14 3 40.65 10 47.8 1.50 24 22.5 0.52 16 263.4 32.39 4 41.78 11 48.6 1.45 24 24.6 0.60 20 295.8 31.69 5 41.86 10 47.9 1.45 28 24.3 0.53 23 288.1 25.64 6 42.37 12 47.1 1.56 26 23.3 0.46 16 254.2 31.46 7 43.17 13 51.6 1.47 25 21.3 0.37 21 291.8 35.28 8 43.52 9 52.4 1.46 25 23.3 0.39 20 288.9 34.89 9 45.24 8 53.0 1.41 28 24.1 0.72 22 288.1 24.75 10 45.35 14 51.7 1.81 26 23.6 0.40 22 298.1 32.38 11 45.65 13 53.6 1.51 28 24.9 0.48 21 289.0 35.20 12 46.12 13 51.1 1.39 29 25.5 0.55 27 357.0 38.35 13 46.51 9 51.9 1.38 30 25.1 0.63 28 381.5 33.69 14 46.85 13 47.7 1.56 36 28.8 0.72 25 314.1 26.12 15 47.31 9 52.9 1.43 40 26.8 0.50 26 333.2 28.37 16 47.33 12 55.6 1.48 38 26.8 0.49 27 340.7 32.75 17 47.42 11 55.7 1.45 41 27.8 0.44 24 334.2 37.49 18 47.65 12 57.0 1.38 23 24.2 0.70 23 314.4 23.68 19 47.87 13 50.9 1.49 29 23.9 0.56 27 394.5 38.23 20 48.16 14 56.9 1.49 28 25.0 0.50 24 351.7 36.41 Ave 44.78 11 51.5 1.48 29 24.5 0.53 23 313.6 32.14 +/- 2.66 2 3.1 0.09 6 2.0 0.10 3 36.3 4.61 Min 40.25 8 46.8 1.38 19 20.6 0.37 16 254.2 23.68 Max 48.16 14 57.0 1.81 41 28.8 0.72 28 394.5 38.35 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, 67 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, 1051 upper limits, 3652 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 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 : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 364 with multiple volume contributions : 320 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 333 with assignment : 704 with unique assignment : 430 with multiple assignment : 274 with reference assignment : 467 with identical reference assignment : 280 with compatible reference assignment : 169 with incompatible reference assignment : 15 with additional reference assignment : 3 with additional assignment : 240 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 2.8 HN ALA 55 4.0 HA TYR 59 5.1 HD22 ASN 65 2.8 HN LYS+ 77 2.6 HN GLU- 85 6.5 HN GLN 89 2.7 HN GLU- 93 2.9 HN ALA 96 7.0 HN GLY 97 3.1 HN TYR 101 5.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 667 with multiple volume contributions : 474 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 521 with assignment : 1281 with unique assignment : 797 with multiple assignment : 484 with reference assignment : 521 with identical reference assignment : 291 with compatible reference assignment : 155 with incompatible reference assignment : 41 with additional reference assignment : 34 with additional assignment : 794 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.0 HB2 PHE 60 3.2 HG2 GLU- 93 5.0 HA ALA 96 4.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 49 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 104 with assignment : 123 with unique assignment : 58 with multiple assignment : 65 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 : 44 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1435 of 4394 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2618 of 4394 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.06E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 341 of 4394 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.66E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4394 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1374 of 4240 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.59E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 586 upper limits added, 0/6 at lower/upper bound, average 4.29 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 586 upper limits, 916 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 193 32.9% 4.00-4.99 A: 320 54.6% 5.00-5.99 A: 69 11.8% 6.00- A: 0 0.0% All: 586 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2531 of 4240 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.22E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1015 upper limits added, 14/20 at lower/upper bound, average 4.11 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1015 upper limits, 1632 assignments. - candid: caltab Distance constraints: -2.99 A: 67 6.6% 3.00-3.99 A: 355 35.0% 4.00-4.99 A: 484 47.7% 5.00-5.99 A: 109 10.7% 6.00- A: 0 0.0% All: 1015 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 335 of 4240 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.24E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 105 upper limits added, 0/20 at lower/upper bound, average 4.85 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 105 upper limits, 212 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 11 10.5% 4.00-4.99 A: 42 40.0% 5.00-5.99 A: 51 48.6% 6.00- A: 0 0.0% All: 105 100.0% - candid: distance delete 212 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 586 upper limits, 916 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1015 upper limits, 1632 assignments. - candid: distance unique 322 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 105 upper limits, 212 assignments. - candid: distance unique 20 duplicate distance constraints deleted. - candid: distance multiple 419 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 945 upper limits, 1729 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.4% 3.00-3.99 A: 236 25.0% 4.00-4.99 A: 506 53.5% 5.00-5.99 A: 180 19.0% 6.00- A: 0 0.0% All: 945 100.0% - 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, 67 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 945 upper limits, 1729 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 17 s, f = 47.5507. Structure annealed in 17 s, f = 50.4186. Structure annealed in 18 s, f = 73.9852. Structure annealed in 18 s, f = 43.0697. Structure annealed in 17 s, f = 42.9362. Structure annealed in 17 s, f = 42.6652. Structure annealed in 17 s, f = 49.9394. Structure annealed in 17 s, f = 44.0582. Structure annealed in 17 s, f = 45.9313. Structure annealed in 17 s, f = 38.5888. Structure annealed in 17 s, f = 37.2911. Structure annealed in 17 s, f = 37.9961. Structure annealed in 17 s, f = 38.9896. Structure annealed in 17 s, f = 54.6279. Structure annealed in 17 s, f = 41.4124. Structure annealed in 17 s, f = 43.0979. Structure annealed in 17 s, f = 37.7652. Structure annealed in 17 s, f = 42.9988. Structure annealed in 17 s, f = 41.4760. Structure annealed in 17 s, f = 41.4940. Structure annealed in 17 s, f = 62.4754. Structure annealed in 17 s, f = 41.6689. Structure annealed in 17 s, f = 42.3898. Structure annealed in 17 s, f = 86.7329. Structure annealed in 17 s, f = 69.6181. Structure annealed in 17 s, f = 45.8540. Structure annealed in 17 s, f = 45.9054. Structure annealed in 17 s, f = 41.4325. Structure annealed in 17 s, f = 42.9816. Structure annealed in 17 s, f = 75.3860. Structure annealed in 17 s, f = 41.5451. Structure annealed in 17 s, f = 48.8088. Structure annealed in 17 s, f = 54.3693. Structure annealed in 16 s, f = 39.9329. Structure annealed in 17 s, f = 39.0285. Structure annealed in 17 s, f = 52.1541. Structure annealed in 17 s, f = 42.1429. Structure annealed in 17 s, f = 44.8591. Structure annealed in 17 s, f = 45.5170. Structure annealed in 17 s, f = 39.7410. Structure annealed in 17 s, f = 41.8015. Structure annealed in 17 s, f = 42.6746. Structure annealed in 17 s, f = 37.1092. Structure annealed in 17 s, f = 37.3745. Structure annealed in 17 s, f = 49.1327. Structure annealed in 17 s, f = 43.7821. Structure annealed in 17 s, f = 38.4114. Structure annealed in 17 s, f = 42.6282. Structure annealed in 17 s, f = 40.9763. Structure annealed in 16 s, f = 53.6490. Structure annealed in 17 s, f = 38.8069. Structure annealed in 17 s, f = 40.6659. Structure annealed in 16 s, f = 48.7261. Structure annealed in 17 s, f = 42.5675. Structure annealed in 17 s, f = 39.0363. Structure annealed in 17 s, f = 75.1919. Structure annealed in 17 s, f = 50.0603. Structure annealed in 18 s, f = 50.9799. Structure annealed in 17 s, f = 45.0113. Structure annealed in 17 s, f = 42.6750. Structure annealed in 17 s, f = 47.7466. Structure annealed in 17 s, f = 56.6003. Structure annealed in 17 s, f = 39.2745. Structure annealed in 17 s, f = 44.7439. Structure annealed in 17 s, f = 44.2654. Structure annealed in 17 s, f = 45.3324. Structure annealed in 17 s, f = 40.9633. Structure annealed in 17 s, f = 44.6624. Structure annealed in 17 s, f = 38.2515. Structure annealed in 17 s, f = 45.0821. Structure annealed in 17 s, f = 36.3636. Structure annealed in 17 s, f = 39.6562. Structure annealed in 16 s, f = 38.3686. Structure annealed in 16 s, f = 44.4007. Structure annealed in 17 s, f = 39.4318. Structure annealed in 17 s, f = 53.4320. Structure annealed in 17 s, f = 35.1444. Structure annealed in 17 s, f = 54.6533. Structure annealed in 17 s, f = 46.2599. Structure annealed in 17 s, f = 44.1957. Structure annealed in 17 s, f = 45.9584. Structure annealed in 17 s, f = 45.4415. Structure annealed in 17 s, f = 45.0082. Structure annealed in 17 s, f = 47.4844. Structure annealed in 17 s, f = 49.9122. Structure annealed in 16 s, f = 38.6900. Structure annealed in 17 s, f = 38.6236. Structure annealed in 17 s, f = 42.5507. Structure annealed in 17 s, f = 60.5017. Structure annealed in 17 s, f = 36.0386. Structure annealed in 17 s, f = 57.5773. Structure annealed in 17 s, f = 62.3161. Structure annealed in 17 s, f = 46.0294. Structure annealed in 17 s, f = 40.2526. Structure annealed in 17 s, f = 35.9784. Structure annealed in 17 s, f = 51.4582. Structure annealed in 16 s, f = 40.0808. Structure annealed in 17 s, f = 47.0023. Structure annealed in 15 s, f = 49.3982. Structure annealed in 15 s, f = 42.5884. 100 structures finished in 152 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 35.14 19 45.3 1.03 28 24.3 0.42 19 254.7 23.40 2 35.98 18 43.9 1.01 38 28.9 0.48 18 265.3 22.76 3 36.04 19 44.2 1.07 36 26.1 0.47 22 276.3 24.17 4 36.36 17 44.5 1.21 28 24.9 0.47 21 291.3 23.46 5 37.11 21 45.7 1.16 28 26.3 0.44 19 266.9 23.57 6 37.29 21 46.1 1.12 32 25.9 0.50 22 292.9 24.64 7 37.37 21 47.0 1.03 37 27.3 0.47 24 298.6 23.71 8 37.77 19 47.9 1.27 30 25.3 0.57 19 276.9 27.18 9 38.00 24 48.3 1.20 27 23.7 0.50 16 242.0 23.61 10 38.25 23 47.0 1.05 35 26.8 0.55 19 273.1 22.41 11 38.37 26 47.3 1.23 32 25.3 0.49 19 243.1 24.01 12 38.41 18 47.8 1.21 32 27.2 0.55 19 269.2 24.13 13 38.59 17 47.7 1.14 34 28.4 0.48 19 274.2 23.73 14 38.62 23 46.7 1.07 31 29.2 0.55 22 284.7 23.91 15 38.69 18 49.5 1.16 33 27.8 0.51 22 272.6 21.15 16 38.81 24 46.9 1.00 33 29.9 0.68 23 282.4 24.42 17 38.99 22 45.8 1.21 36 27.5 0.53 22 308.6 23.23 18 39.03 18 46.2 1.13 41 28.6 0.57 25 309.2 27.38 19 39.04 23 48.7 1.18 28 28.3 0.47 24 283.3 24.65 20 39.27 18 48.6 1.26 32 26.1 0.63 20 296.0 30.89 Ave 37.86 20 46.8 1.14 33 26.9 0.52 21 278.1 24.32 +/- 1.16 3 1.5 0.08 4 1.7 0.06 2 18.2 2.02 Min 35.14 17 43.9 1.00 27 23.7 0.42 16 242.0 21.15 Max 39.27 26 49.5 1.27 41 29.9 0.68 25 309.2 30.89 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, 67 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, 945 upper limits, 1729 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 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 : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 383 with multiple volume contributions : 301 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 337 with assignment : 700 with unique assignment : 441 with multiple assignment : 259 with reference assignment : 467 with identical reference assignment : 290 with compatible reference assignment : 160 with incompatible reference assignment : 14 with additional reference assignment : 3 with additional assignment : 236 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 2.7 HN GLY 48 3.3 HN ALA 55 4.0 HA TYR 59 5.3 HD22 ASN 65 2.8 HN LYS+ 77 2.8 HN GLU- 85 6.4 HN GLN 89 2.5 HN GLU- 93 2.9 HN ARG+ 94 3.0 HN ALA 96 7.0 HN GLY 97 3.1 HN TYR 101 5.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 707 with multiple volume contributions : 434 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 516 with assignment : 1286 with unique assignment : 837 with multiple assignment : 449 with reference assignment : 521 with identical reference assignment : 298 with compatible reference assignment : 147 with incompatible reference assignment : 44 with additional reference assignment : 32 with additional assignment : 797 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.3 HG3 ARG+ 71 2.8 HB3 ARG+ 78 2.7 HG2 GLU- 93 5.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 56 with multiple volume contributions : 60 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 104 with assignment : 123 with unique assignment : 65 with multiple assignment : 58 with reference assignment : 79 with identical reference assignment : 45 with compatible reference assignment : 34 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 44 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1392 of 4227 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2516 of 4227 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.51E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 319 of 4227 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.33E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4227 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1350 of 4088 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.53E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 579 upper limits added, 0/4 at lower/upper bound, average 4.26 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 579 upper limits, 885 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 202 34.9% 4.00-4.99 A: 313 54.1% 5.00-5.99 A: 60 10.4% 6.00- A: 0 0.0% All: 579 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2427 of 4088 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.43E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1008 upper limits added, 14/16 at lower/upper bound, average 4.05 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1008 upper limits, 1521 assignments. - candid: caltab Distance constraints: -2.99 A: 76 7.5% 3.00-3.99 A: 379 37.6% 4.00-4.99 A: 465 46.1% 5.00-5.99 A: 88 8.7% 6.00- A: 0 0.0% All: 1008 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 311 of 4088 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.62E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/2 at lower/upper bound, average 4.63 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 103 upper limits, 186 assignments. - candid: caltab Distance constraints: -2.99 A: 3 2.9% 3.00-3.99 A: 10 9.7% 4.00-4.99 A: 59 57.3% 5.00-5.99 A: 31 30.1% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 186 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 579 upper limits, 885 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1008 upper limits, 1521 assignments. - candid: distance unique 340 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 103 upper limits, 186 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 404 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 925 upper limits, 1566 assignments. - candid: caltab Distance constraints: -2.99 A: 26 2.8% 3.00-3.99 A: 251 27.1% 4.00-4.99 A: 509 55.0% 5.00-5.99 A: 139 15.0% 6.00- A: 0 0.0% All: 925 100.0% - 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, 67 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 925 upper limits, 1566 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 17 s, f = 27.6998. Structure annealed in 16 s, f = 34.2193. Structure annealed in 17 s, f = 34.3978. Structure annealed in 17 s, f = 34.6048. Structure annealed in 17 s, f = 39.5311. Structure annealed in 17 s, f = 44.5942. Structure annealed in 16 s, f = 43.9756. Structure annealed in 16 s, f = 36.6091. Structure annealed in 16 s, f = 28.8904. Structure annealed in 16 s, f = 28.9820. Structure annealed in 17 s, f = 34.6516. Structure annealed in 17 s, f = 106.628. Structure annealed in 16 s, f = 42.5405. Structure annealed in 17 s, f = 29.7840. Structure annealed in 17 s, f = 25.0950. Structure annealed in 17 s, f = 32.9508. Structure annealed in 17 s, f = 30.0477. Structure annealed in 16 s, f = 39.4700. Structure annealed in 17 s, f = 45.0220. Structure annealed in 16 s, f = 51.7793. Structure annealed in 16 s, f = 34.6367. Structure annealed in 16 s, f = 30.7365. Structure annealed in 17 s, f = 24.7350. Structure annealed in 17 s, f = 29.1536. Structure annealed in 16 s, f = 31.3584. Structure annealed in 16 s, f = 25.1454. Structure annealed in 17 s, f = 33.5834. Structure annealed in 17 s, f = 41.6682. Structure annealed in 17 s, f = 37.0627. Structure annealed in 17 s, f = 31.1882. Structure annealed in 16 s, f = 25.7864. Structure annealed in 17 s, f = 46.6081. Structure annealed in 16 s, f = 27.8553. Structure annealed in 16 s, f = 31.7190. Structure annealed in 17 s, f = 26.5761. Structure annealed in 17 s, f = 31.2004. Structure annealed in 16 s, f = 48.0441. Structure annealed in 16 s, f = 26.0541. Structure annealed in 17 s, f = 43.5530. Structure annealed in 17 s, f = 37.9152. Structure annealed in 16 s, f = 78.7869. Structure annealed in 16 s, f = 41.9978. Structure annealed in 16 s, f = 28.7754. Structure annealed in 16 s, f = 51.4159. Structure annealed in 17 s, f = 30.2002. Structure annealed in 16 s, f = 35.4560. Structure annealed in 16 s, f = 33.1410. Structure annealed in 17 s, f = 30.6189. Structure annealed in 16 s, f = 55.1072. Structure annealed in 17 s, f = 24.3041. Structure annealed in 16 s, f = 26.3558. Structure annealed in 16 s, f = 52.2664. Structure annealed in 17 s, f = 28.1523. Structure annealed in 17 s, f = 28.8794. Structure annealed in 17 s, f = 36.4674. Structure annealed in 17 s, f = 42.0722. Structure annealed in 16 s, f = 29.3076. Structure annealed in 16 s, f = 32.0955. Structure annealed in 17 s, f = 29.7895. Structure annealed in 17 s, f = 35.3855. Structure annealed in 16 s, f = 42.5720. Structure annealed in 16 s, f = 30.6376. Structure annealed in 17 s, f = 72.5049. Structure annealed in 16 s, f = 31.5580. Structure annealed in 17 s, f = 29.4312. Structure annealed in 17 s, f = 31.2240. Structure annealed in 16 s, f = 39.0909. Structure annealed in 16 s, f = 39.7009. Structure annealed in 17 s, f = 25.0760. Structure annealed in 16 s, f = 32.5402. Structure annealed in 17 s, f = 31.8751. Structure annealed in 17 s, f = 31.1026. Structure annealed in 16 s, f = 43.8806. Structure annealed in 16 s, f = 35.2745. Structure annealed in 16 s, f = 31.4021. Structure annealed in 16 s, f = 32.7987. Structure annealed in 17 s, f = 30.9076. Structure annealed in 16 s, f = 40.3918. Structure annealed in 17 s, f = 34.0009. Structure annealed in 16 s, f = 29.4887. Structure annealed in 17 s, f = 33.7369. Structure annealed in 17 s, f = 26.1256. Structure annealed in 17 s, f = 24.4662. Structure annealed in 17 s, f = 40.5288. Structure annealed in 16 s, f = 35.5195. Structure annealed in 16 s, f = 32.3108. Structure annealed in 17 s, f = 37.1130. Structure annealed in 16 s, f = 27.4110. Structure annealed in 16 s, f = 22.6155. Structure annealed in 17 s, f = 32.8918. Structure annealed in 16 s, f = 38.2155. Structure annealed in 17 s, f = 30.9766. Structure annealed in 17 s, f = 32.2128. Structure annealed in 17 s, f = 29.9736. Structure annealed in 17 s, f = 26.8701. Structure annealed in 17 s, f = 26.5236. Structure annealed in 16 s, f = 27.6949. Structure annealed in 16 s, f = 26.8558. Structure annealed in 17 s, f = 46.4909. Structure annealed in 16 s, f = 40.3128. 100 structures finished in 149 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 22.62 42 36.8 0.88 21 20.1 0.48 16 207.3 22.16 2 24.30 50 38.8 0.85 24 22.1 0.49 16 213.0 23.62 3 24.47 46 36.6 0.86 29 22.3 0.49 18 219.9 23.09 4 24.73 47 38.4 0.90 23 20.6 0.44 16 222.6 21.05 5 25.08 51 38.8 0.81 28 23.4 0.46 16 211.4 20.32 6 25.10 50 37.2 1.00 23 19.5 0.60 17 251.3 32.65 7 25.15 43 38.6 0.93 24 22.0 0.46 21 237.7 21.91 8 25.79 42 38.4 1.06 27 21.5 0.47 15 213.6 25.14 9 26.05 52 39.6 1.00 24 21.7 0.47 18 226.1 24.01 10 26.13 54 39.3 0.99 22 23.1 0.44 20 227.9 22.34 11 26.36 51 37.4 0.82 30 24.4 0.45 21 263.9 21.40 12 26.52 48 38.4 0.94 22 22.7 0.46 16 217.1 23.74 13 26.58 48 38.3 0.86 26 23.0 0.53 19 248.3 22.60 14 26.86 53 40.1 0.81 29 22.9 0.63 15 205.5 20.52 15 26.87 48 39.6 0.99 25 23.2 0.49 14 202.6 22.17 16 27.41 47 38.2 1.25 31 25.5 0.48 19 241.5 16.50 17 27.69 46 40.0 0.92 30 25.2 0.60 18 226.4 20.41 18 27.70 57 42.3 0.96 25 21.5 0.47 18 219.3 22.52 19 27.86 46 40.7 0.94 34 25.0 0.52 20 235.4 22.37 20 28.15 59 42.2 0.84 37 26.1 0.47 20 247.7 22.23 Ave 26.07 49 39.0 0.93 27 22.8 0.50 18 226.9 22.54 +/- 1.39 4 1.5 0.10 4 1.8 0.05 2 16.6 2.90 Min 22.62 42 36.6 0.81 21 19.5 0.44 14 202.6 16.50 Max 28.15 59 42.3 1.25 37 26.1 0.63 21 263.9 32.65 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, 67 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, 925 upper limits, 1566 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 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 : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 439 with multiple volume contributions : 245 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 340 with assignment : 697 with unique assignment : 495 with multiple assignment : 202 with reference assignment : 467 with identical reference assignment : 323 with compatible reference assignment : 122 with incompatible reference assignment : 19 with additional reference assignment : 3 with additional assignment : 233 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 3.0 HN GLY 48 3.2 HN ALA 55 6.0 HA TYR 59 4.4 HD22 ASN 65 2.9 HN LYS+ 77 2.8 HN GLU- 85 6.4 HN GLU- 93 2.9 HN ARG+ 94 2.9 HN ALA 95 2.7 HN ALA 96 7.0 HN GLY 97 3.2 HN TYR 101 5.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 767 with multiple volume contributions : 374 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 514 with assignment : 1288 with unique assignment : 888 with multiple assignment : 400 with reference assignment : 521 with identical reference assignment : 304 with compatible reference assignment : 141 with incompatible reference assignment : 44 with additional reference assignment : 32 with additional assignment : 799 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.6 HB3 ARG+ 78 2.9 HG2 GLU- 93 5.0 HA ALA 96 4.1 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 66 with multiple volume contributions : 50 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 103 with assignment : 124 with unique assignment : 75 with multiple assignment : 49 with reference assignment : 79 with identical reference assignment : 50 with compatible reference assignment : 29 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 45 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1310 of 3994 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.83E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2384 of 3994 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.46E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 300 of 3994 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3994 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1279 of 3892 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 578 upper limits added, 0/21 at lower/upper bound, average 4.45 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 578 upper limits, 813 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.5% 3.00-3.99 A: 130 22.5% 4.00-4.99 A: 336 58.1% 5.00-5.99 A: 109 18.9% 6.00- A: 0 0.0% All: 578 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2317 of 3892 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1005 upper limits added, 11/46 at lower/upper bound, average 4.27 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1005 upper limits, 1408 assignments. - candid: caltab Distance constraints: -2.99 A: 50 5.0% 3.00-3.99 A: 286 28.5% 4.00-4.99 A: 502 50.0% 5.00-5.99 A: 167 16.6% 6.00- A: 0 0.0% All: 1005 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 296 of 3892 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.83E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 104 upper limits added, 0/10 at lower/upper bound, average 4.72 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 104 upper limits, 172 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 12 11.5% 4.00-4.99 A: 52 50.0% 5.00-5.99 A: 39 37.5% 6.00- A: 0 0.0% All: 104 100.0% - candid: distance delete 172 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 578 upper limits, 813 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1005 upper limits, 1408 assignments. - candid: distance unique 357 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 104 upper limits, 172 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: distance multiple 440 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 867 upper limits, 1324 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.8% 3.00-3.99 A: 161 18.6% 4.00-4.99 A: 455 52.5% 5.00-5.99 A: 235 27.1% 6.00- A: 0 0.0% All: 867 100.0% - 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, 67 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 867 upper limits, 1324 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 16 s, f = 23.6089. Structure annealed in 15 s, f = 23.9249. Structure annealed in 16 s, f = 15.2940. Structure annealed in 16 s, f = 17.2221. Structure annealed in 16 s, f = 58.4197. Structure annealed in 15 s, f = 22.1295. Structure annealed in 15 s, f = 17.7531. Structure annealed in 15 s, f = 16.2297. Structure annealed in 15 s, f = 22.8834. Structure annealed in 15 s, f = 14.4409. Structure annealed in 15 s, f = 14.8082. Structure annealed in 15 s, f = 25.6237. Structure annealed in 15 s, f = 16.1661. Structure annealed in 15 s, f = 15.4442. Structure annealed in 16 s, f = 17.7350. Structure annealed in 16 s, f = 20.4164. Structure annealed in 16 s, f = 17.2294. Structure annealed in 16 s, f = 16.3412. Structure annealed in 15 s, f = 16.2495. Structure annealed in 15 s, f = 12.9414. Structure annealed in 15 s, f = 36.7794. Structure annealed in 15 s, f = 14.7782. Structure annealed in 16 s, f = 21.1075. Structure annealed in 16 s, f = 16.9102. Structure annealed in 15 s, f = 14.8168. Structure annealed in 15 s, f = 17.1196. Structure annealed in 16 s, f = 20.6027. Structure annealed in 16 s, f = 14.0417. Structure annealed in 15 s, f = 14.8726. Structure annealed in 16 s, f = 13.5448. Structure annealed in 16 s, f = 24.8107. Structure annealed in 15 s, f = 18.0818. Structure annealed in 15 s, f = 16.0692. Structure annealed in 15 s, f = 14.0966. Structure annealed in 16 s, f = 15.1707. Structure annealed in 16 s, f = 15.9795. Structure annealed in 15 s, f = 22.2299. Structure annealed in 15 s, f = 15.3040. Structure annealed in 16 s, f = 17.5365. Structure annealed in 16 s, f = 21.6711. Structure annealed in 15 s, f = 16.8141. Structure annealed in 15 s, f = 21.6885. Structure annealed in 16 s, f = 13.1852. Structure annealed in 15 s, f = 12.7628. Structure annealed in 15 s, f = 16.4107. Structure annealed in 15 s, f = 45.8719. Structure annealed in 16 s, f = 15.2227. Structure annealed in 16 s, f = 18.7848. Structure annealed in 15 s, f = 16.1961. Structure annealed in 15 s, f = 14.6638. Structure annealed in 15 s, f = 19.5272. Structure annealed in 16 s, f = 12.8814. Structure annealed in 16 s, f = 20.2455. Structure annealed in 16 s, f = 77.7675. Structure annealed in 15 s, f = 16.3320. Structure annealed in 15 s, f = 28.0090. Structure annealed in 15 s, f = 16.0424. Structure annealed in 16 s, f = 20.7833. Structure annealed in 16 s, f = 69.6521. Structure annealed in 16 s, f = 18.7168. Structure annealed in 15 s, f = 18.5628. Structure annealed in 15 s, f = 16.6687. Structure annealed in 15 s, f = 23.9843. Structure annealed in 16 s, f = 73.4987. Structure annealed in 15 s, f = 19.1097. Structure annealed in 16 s, f = 16.0508. Structure annealed in 15 s, f = 14.2231. Structure annealed in 15 s, f = 18.2454. Structure annealed in 16 s, f = 18.3731. Structure annealed in 16 s, f = 16.2553. Structure annealed in 16 s, f = 27.0249. Structure annealed in 16 s, f = 14.7648. Structure annealed in 15 s, f = 19.1014. Structure annealed in 15 s, f = 12.8122. Structure annealed in 16 s, f = 14.3265. Structure annealed in 15 s, f = 30.0033. Structure annealed in 15 s, f = 19.2905. Structure annealed in 15 s, f = 16.7746. Structure annealed in 16 s, f = 12.6818. Structure annealed in 15 s, f = 16.0343. Structure annealed in 16 s, f = 16.3842. Structure annealed in 16 s, f = 73.2112. Structure annealed in 15 s, f = 16.1953. Structure annealed in 16 s, f = 19.2835. Structure annealed in 15 s, f = 16.6516. Structure annealed in 15 s, f = 23.6139. Structure annealed in 16 s, f = 25.8312. Structure annealed in 15 s, f = 30.9970. Structure annealed in 15 s, f = 14.8336. Structure annealed in 16 s, f = 18.9650. Structure annealed in 15 s, f = 17.6350. Structure annealed in 16 s, f = 13.9555. Structure annealed in 16 s, f = 15.0897. Structure annealed in 15 s, f = 17.9526. Structure annealed in 16 s, f = 27.6683. Structure annealed in 16 s, f = 17.7270. Structure annealed in 15 s, f = 17.1252. Structure annealed in 15 s, f = 15.3999. Structure annealed in 15 s, f = 14.7570. Structure annealed in 15 s, f = 19.3225. 100 structures finished in 140 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 12.68 71 21.0 0.70 14 13.6 0.38 13 174.9 19.72 2 12.76 77 21.8 0.69 14 15.3 0.44 13 169.1 16.94 3 12.81 73 21.3 0.59 15 15.6 0.44 13 175.0 19.53 4 12.88 73 20.3 0.63 15 15.9 0.47 13 182.7 15.78 5 12.94 72 23.4 0.81 12 13.1 0.37 12 159.1 14.26 6 13.19 70 22.1 0.85 11 14.1 0.33 11 149.8 16.50 7 13.48 77 23.5 0.98 15 12.6 0.41 9 151.5 13.64 8 13.96 75 23.3 0.68 9 14.6 0.38 14 182.9 19.85 9 14.04 75 22.7 0.64 18 18.1 0.49 13 163.7 15.64 10 14.10 72 22.4 0.76 19 17.4 0.48 14 171.7 14.33 11 14.22 74 22.7 0.77 19 17.1 0.47 13 150.1 15.45 12 14.33 69 22.9 0.82 11 15.4 0.35 12 176.9 15.23 13 14.44 77 22.3 0.78 16 17.4 0.44 12 178.9 20.46 14 14.66 81 24.6 0.88 15 16.2 0.37 11 153.9 12.30 15 14.76 73 23.7 0.76 18 16.6 0.61 12 153.0 13.83 16 14.76 79 24.3 0.86 15 16.8 0.32 13 160.8 19.01 17 14.78 79 25.4 0.77 13 16.5 0.41 10 140.3 12.73 18 14.81 78 24.3 0.93 18 15.9 0.43 9 154.3 13.92 19 14.82 72 21.8 0.77 14 16.2 0.44 18 232.3 17.02 20 14.83 78 23.8 0.93 14 15.0 0.50 16 193.9 16.44 Ave 13.96 75 22.9 0.78 15 15.7 0.43 13 168.7 16.13 +/- 0.79 3 1.3 0.10 3 1.5 0.07 2 20.0 2.43 Min 12.68 69 20.3 0.59 9 12.6 0.32 9 140.3 12.30 Max 14.83 81 25.4 0.98 19 18.1 0.61 18 232.3 20.46 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, 67 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, 867 upper limits, 1324 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 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 : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 478 with multiple volume contributions : 206 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 338 with assignment : 699 with unique assignment : 525 with multiple assignment : 174 with reference assignment : 467 with identical reference assignment : 337 with compatible reference assignment : 103 with incompatible reference assignment : 24 with additional reference assignment : 3 with additional assignment : 235 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HN PHE 41 2.8 HN GLY 48 3.2 HN ALA 55 4.9 HA TYR 59 4.3 HD22 ASN 65 2.9 HN LYS+ 77 2.8 HN GLU- 85 7.3 HN GLU- 93 2.9 HN ARG+ 94 2.9 HN ALA 96 7.0 HN GLY 97 3.2 HN TYR 101 5.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 812 with multiple volume contributions : 329 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 511 with assignment : 1291 with unique assignment : 931 with multiple assignment : 360 with reference assignment : 521 with identical reference assignment : 315 with compatible reference assignment : 129 with incompatible reference assignment : 45 with additional reference assignment : 32 with additional assignment : 802 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.2 HB3 ARG+ 78 2.9 HG2 GLU- 93 4.9 HA ALA 96 3.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 71 with multiple volume contributions : 45 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 103 with assignment : 124 with unique assignment : 80 with multiple assignment : 44 with reference assignment : 79 with identical reference assignment : 52 with compatible reference assignment : 27 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 45 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1254 of 3834 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.26E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2292 of 3834 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.23E+08 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 288 of 3834 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.82E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3834 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1224 of 3756 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.87E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 574 upper limits added, 0/66 at lower/upper bound, average 4.69 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 574 upper limits, 754 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 65 11.3% 4.00-4.99 A: 318 55.4% 5.00-5.99 A: 191 33.3% 6.00- A: 0 0.0% All: 574 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2245 of 3756 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.75E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1015 upper limits added, 5/155 at lower/upper bound, average 4.60 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1015 upper limits, 1346 assignments. - candid: caltab Distance constraints: -2.99 A: 26 2.6% 3.00-3.99 A: 194 19.1% 4.00-4.99 A: 436 43.0% 5.00-5.99 A: 359 35.4% 6.00- A: 0 0.0% All: 1015 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 287 of 3756 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 104 upper limits added, 0/12 at lower/upper bound, average 4.77 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 104 upper limits, 163 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 11 10.6% 4.00-4.99 A: 50 48.1% 5.00-5.99 A: 42 40.4% 6.00- A: 0 0.0% All: 104 100.0% - candid: distance delete 163 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 574 upper limits, 754 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1015 upper limits, 1346 assignments. - candid: distance unique 385 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 104 upper limits, 163 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: distance multiple 484 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 801 upper limits, 1147 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.9% 3.00-3.99 A: 83 10.4% 4.00-4.99 A: 321 40.1% 5.00-5.99 A: 390 48.7% 6.00- A: 0 0.0% All: 801 100.0% - 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, 67 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 801 upper limits, 1147 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 15 s, f = 16.3054. Structure annealed in 14 s, f = 11.1887. Structure annealed in 15 s, f = 23.7055. Structure annealed in 15 s, f = 15.7767. Structure annealed in 15 s, f = 13.1022. Structure annealed in 15 s, f = 16.5660. Structure annealed in 14 s, f = 14.4772. Structure annealed in 14 s, f = 13.5262. Structure annealed in 14 s, f = 12.7824. Structure annealed in 14 s, f = 39.2734. Structure annealed in 15 s, f = 13.4482. Structure annealed in 15 s, f = 22.8940. Structure annealed in 15 s, f = 23.9948. Structure annealed in 15 s, f = 12.5487. Structure annealed in 15 s, f = 11.0857. Structure annealed in 15 s, f = 13.3563. Structure annealed in 15 s, f = 12.5610. Structure annealed in 15 s, f = 13.2319. Structure annealed in 15 s, f = 51.1321. Structure annealed in 15 s, f = 17.1447. Structure annealed in 14 s, f = 15.0643. Structure annealed in 14 s, f = 21.1157. Structure annealed in 15 s, f = 11.9447. Structure annealed in 15 s, f = 13.5317. Structure annealed in 15 s, f = 12.2132. Structure annealed in 15 s, f = 59.5426. Structure annealed in 15 s, f = 12.0939. Structure annealed in 15 s, f = 17.9821. Structure annealed in 15 s, f = 12.3812. Structure annealed in 15 s, f = 11.8274. Structure annealed in 14 s, f = 22.8967. Structure annealed in 14 s, f = 16.0862. Structure annealed in 14 s, f = 13.5583. Structure annealed in 14 s, f = 18.3728. Structure annealed in 15 s, f = 19.9529. Structure annealed in 15 s, f = 12.0974. Structure annealed in 14 s, f = 13.4920. Structure annealed in 15 s, f = 16.3459. Structure annealed in 15 s, f = 15.2801. Structure annealed in 15 s, f = 24.0693. Structure annealed in 15 s, f = 12.8029. Structure annealed in 14 s, f = 12.6759. Structure annealed in 15 s, f = 22.4003. Structure annealed in 15 s, f = 22.1881. Structure annealed in 14 s, f = 17.5894. Structure annealed in 14 s, f = 17.7214. Structure annealed in 15 s, f = 12.5010. Structure annealed in 15 s, f = 19.1440. Structure annealed in 15 s, f = 23.7379. Structure annealed in 15 s, f = 15.8947. Structure annealed in 15 s, f = 12.0272. Structure annealed in 15 s, f = 11.1241. Structure annealed in 14 s, f = 12.2686. Structure annealed in 15 s, f = 10.7384. Structure annealed in 14 s, f = 25.4613. Structure annealed in 15 s, f = 12.6788. Structure annealed in 15 s, f = 11.6192. Structure annealed in 15 s, f = 19.8661. Structure annealed in 15 s, f = 14.8073. Structure annealed in 15 s, f = 10.5619. Structure annealed in 15 s, f = 10.4463. Structure annealed in 15 s, f = 55.1478. Structure annealed in 14 s, f = 12.1218. Structure annealed in 14 s, f = 13.3943. Structure annealed in 15 s, f = 15.5216. Structure annealed in 15 s, f = 16.7752. Structure annealed in 15 s, f = 22.7491. Structure annealed in 15 s, f = 10.8464. Structure annealed in 15 s, f = 13.5629. Structure annealed in 15 s, f = 17.2287. Structure annealed in 15 s, f = 10.4518. Structure annealed in 15 s, f = 12.0049. Structure annealed in 15 s, f = 11.8794. Structure annealed in 14 s, f = 21.4664. Structure annealed in 15 s, f = 48.3965. Structure annealed in 15 s, f = 39.8880. Structure annealed in 15 s, f = 14.9276. Structure annealed in 15 s, f = 63.5924. Structure annealed in 15 s, f = 11.5331. Structure annealed in 15 s, f = 12.6870. Structure annealed in 15 s, f = 15.9605. Structure annealed in 15 s, f = 13.2806. Structure annealed in 15 s, f = 10.8103. Structure annealed in 15 s, f = 12.2215. Structure annealed in 14 s, f = 24.3029. Structure annealed in 15 s, f = 9.81923. Structure annealed in 15 s, f = 58.7566. Structure annealed in 14 s, f = 16.1224. Structure annealed in 15 s, f = 12.7172. Structure annealed in 15 s, f = 10.1249. Structure annealed in 15 s, f = 14.8101. Structure annealed in 15 s, f = 13.3248. Structure annealed in 14 s, f = 11.7742. Structure annealed in 15 s, f = 14.1183. Structure annealed in 15 s, f = 24.0573. Structure annealed in 15 s, f = 15.0701. Structure annealed in 14 s, f = 10.5453. Structure annealed in 15 s, f = 25.1533. Structure annealed in 14 s, f = 11.1376. Structure annealed in 14 s, f = 18.2822. 100 structures finished in 133 s (1 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 9.82 49 17.2 0.92 3 8.5 0.47 9 123.6 15.31 2 10.12 55 17.9 0.88 6 10.2 0.41 10 127.7 15.49 3 10.45 45 15.5 1.03 7 10.1 0.49 6 106.4 12.42 4 10.45 45 16.3 1.03 5 9.8 0.41 6 106.1 10.24 5 10.55 49 17.5 1.01 6 9.0 0.38 8 123.2 16.57 6 10.56 55 18.6 0.99 4 9.1 0.38 7 136.8 16.57 7 10.74 52 17.0 0.91 7 10.4 0.51 9 123.0 12.34 8 10.81 49 16.3 1.03 8 10.5 0.46 7 112.5 10.59 9 10.85 54 18.7 0.96 4 10.3 0.49 7 124.1 15.02 10 11.09 53 17.7 1.07 8 9.7 0.42 7 113.6 10.08 11 11.12 57 18.0 0.98 5 9.2 0.50 9 145.3 15.66 12 11.14 48 17.3 1.02 8 10.8 0.43 8 99.7 9.38 13 11.19 54 18.1 1.09 6 9.4 0.43 11 147.8 15.63 14 11.53 55 18.2 1.05 7 11.1 0.40 5 109.9 11.43 15 11.62 49 18.0 0.99 9 11.6 0.45 9 130.7 16.57 16 11.77 46 16.7 1.04 10 11.5 0.49 10 136.4 10.29 17 11.83 58 19.0 0.92 11 13.2 0.41 13 149.3 17.54 18 11.88 48 17.1 1.12 9 10.9 0.47 5 109.6 10.56 19 11.94 56 18.4 1.00 11 12.1 0.45 8 113.5 9.13 20 12.00 48 16.8 0.94 8 10.2 0.44 8 138.2 16.79 Ave 11.07 51 17.5 1.00 7 10.4 0.44 8 123.9 13.38 +/- 0.63 4 0.9 0.06 2 1.1 0.04 2 14.5 2.89 Min 9.82 45 15.5 0.88 3 8.5 0.38 5 99.7 9.13 Max 12.00 58 19.0 1.12 11 13.2 0.51 13 149.3 17.54 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, 67 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, 801 upper limits, 1147 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 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 73 not found in chemical shift list. *** 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 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 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 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 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 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 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 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 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 345 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 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 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 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 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 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 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 493 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 527 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 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 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 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 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 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 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 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 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 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 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 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 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 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 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 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 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 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 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 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 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: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 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 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 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. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 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. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 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 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 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 : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 676 with multiple volume contributions : 0 eliminated by violation filter : 8 Peaks: selected : 1037 without assignment : 355 with assignment : 682 with unique assignment : 682 with multiple assignment : 0 with reference assignment : 467 with identical reference assignment : 412 with compatible reference assignment : 0 with incompatible reference assignment : 48 with additional reference assignment : 7 with additional assignment : 222 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HN ASP- 42 2.7 HN GLY 48 2.9 HN ALA 55 4.4 HA TYR 59 2.6 HN LYS+ 67 2.9 HN GLU- 85 8.1 HN ALA 96 6.1 HN GLY 97 2.7 HN TYR 101 4.0 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 1130 with multiple volume contributions : 0 eliminated by violation filter : 11 Peaks: selected : 1802 without assignment : 529 with assignment : 1273 with unique assignment : 1273 with multiple assignment : 0 with reference assignment : 521 with identical reference assignment : 397 with compatible reference assignment : 0 with incompatible reference assignment : 90 with additional reference assignment : 34 with additional assignment : 786 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.9 HB3 ARG+ 78 2.8 HB2 LEU 82 2.6 HG2 GLU- 93 4.5 HA ALA 96 3.3 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 115 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 121 with multiple assignment : 0 with reference assignment : 79 with identical reference assignment : 66 with compatible reference assignment : 0 with incompatible reference assignment : 12 with additional reference assignment : 1 with additional assignment : 43 Atoms with eliminated volume contribution > 2.5: QD PHE 70 2.6 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1037 of 3066 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.49E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 1802 of 3066 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.49E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 227 of 3066 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.44E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3066 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1037 of 3066 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1037 peaks, 638 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 3.26E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 554 upper limits added, 0/77 at lower/upper bound, average 4.76 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 554 upper limits, 554 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 48 8.7% 4.00-4.99 A: 296 53.4% 5.00-5.99 A: 210 37.9% 6.00- A: 0 0.0% All: 554 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 1802 of 3066 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1802 peaks, 1202 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1802 peaks, 521 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 993 upper limits added, 1/210 at lower/upper bound, average 4.75 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 993 upper limits, 993 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.6% 3.00-3.99 A: 142 14.3% 4.00-4.99 A: 399 40.2% 5.00-5.99 A: 436 43.9% 6.00- A: 0 0.0% All: 993 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 227 of 3066 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 111 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 2.48E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 98 upper limits added, 0/22 at lower/upper bound, average 4.90 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 98 upper limits, 98 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 9 9.2% 4.00-4.99 A: 36 36.7% 5.00-5.99 A: 52 53.1% 6.00- A: 0 0.0% All: 98 100.0% - candid: distance delete 98 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 554 upper limits, 554 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 993 upper limits, 993 assignments. - candid: distance unique 483 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 98 upper limits, 98 assignments. - candid: distance unique 40 duplicate distance constraints deleted. - candid: distance multiple 418 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 704 upper limits, 704 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 44 6.2% 4.00-4.99 A: 271 38.5% 5.00-5.99 A: 382 54.3% 6.00- A: 0 0.0% All: 704 100.0% - 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, 67 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 704 upper limits, 704 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 28327). Structure annealed in 13 s, f = 4.99153. Structure annealed in 13 s, f = 21.7926. Structure annealed in 13 s, f = 6.80119. Structure annealed in 13 s, f = 8.07173. Structure annealed in 13 s, f = 13.6858. Structure annealed in 13 s, f = 6.53555. Structure annealed in 13 s, f = 6.28929. Structure annealed in 13 s, f = 6.30346. Structure annealed in 12 s, f = 11.9149. Structure annealed in 12 s, f = 8.62478. Structure annealed in 13 s, f = 4.69512. Structure annealed in 13 s, f = 10.3218. Structure annealed in 13 s, f = 5.23751. Structure annealed in 13 s, f = 4.73609. Structure annealed in 13 s, f = 8.78855. Structure annealed in 13 s, f = 7.31241. Structure annealed in 13 s, f = 5.61381. Structure annealed in 13 s, f = 5.64811. Structure annealed in 13 s, f = 5.21527. Structure annealed in 13 s, f = 5.22675. Structure annealed in 13 s, f = 39.4832. Structure annealed in 13 s, f = 12.7967. Structure annealed in 13 s, f = 38.2421. Structure annealed in 13 s, f = 6.43916. Structure annealed in 13 s, f = 6.74534. Structure annealed in 13 s, f = 7.74517. Structure annealed in 13 s, f = 24.9297. Structure annealed in 13 s, f = 7.57955. Structure annealed in 13 s, f = 4.86464. Structure annealed in 13 s, f = 7.48948. Structure annealed in 13 s, f = 22.9157. Structure annealed in 12 s, f = 6.54604. Structure annealed in 13 s, f = 5.25877. Structure annealed in 12 s, f = 5.51153. Structure annealed in 13 s, f = 6.05973. Structure annealed in 13 s, f = 10.1371. Structure annealed in 13 s, f = 4.23465. Structure annealed in 13 s, f = 6.72766. Structure annealed in 13 s, f = 11.3649. Structure annealed in 13 s, f = 4.43818. Structure annealed in 13 s, f = 5.04190. Structure annealed in 12 s, f = 5.20368. Structure annealed in 13 s, f = 6.03812. Structure annealed in 12 s, f = 5.01756. Structure annealed in 13 s, f = 15.5289. Structure annealed in 12 s, f = 7.11240. Structure annealed in 13 s, f = 9.15654. Structure annealed in 13 s, f = 13.7837. Structure annealed in 13 s, f = 8.85079. Structure annealed in 13 s, f = 13.5499. Structure annealed in 13 s, f = 25.1261. Structure annealed in 13 s, f = 4.59650. Structure annealed in 13 s, f = 7.96127. Structure annealed in 12 s, f = 5.23981. Structure annealed in 13 s, f = 18.9767. Structure annealed in 12 s, f = 23.7086. Structure annealed in 13 s, f = 8.89863. Structure annealed in 13 s, f = 5.66812. Structure annealed in 13 s, f = 4.77734. Structure annealed in 13 s, f = 5.67567. Structure annealed in 13 s, f = 5.88775. Structure annealed in 13 s, f = 6.36228. Structure annealed in 13 s, f = 6.16374. Structure annealed in 12 s, f = 5.63308. Structure annealed in 13 s, f = 4.38413. Structure annealed in 13 s, f = 5.87908. Structure annealed in 13 s, f = 5.72434. Structure annealed in 12 s, f = 4.06563. Structure annealed in 13 s, f = 5.40410. Structure annealed in 13 s, f = 13.8570. Structure annealed in 13 s, f = 6.36036. Structure annealed in 13 s, f = 5.32480. Structure annealed in 13 s, f = 5.46777. Structure annealed in 12 s, f = 5.58430. Structure annealed in 13 s, f = 7.67504. Structure annealed in 13 s, f = 5.27283. Structure annealed in 12 s, f = 5.17630. Structure annealed in 13 s, f = 17.9873. Structure annealed in 13 s, f = 6.16009. Structure annealed in 13 s, f = 42.9555. Structure annealed in 13 s, f = 6.16643. Structure annealed in 13 s, f = 8.66349. Structure annealed in 13 s, f = 8.56052. Structure annealed in 13 s, f = 8.76053. Structure annealed in 13 s, f = 5.29451. Structure annealed in 12 s, f = 5.66159. Structure annealed in 13 s, f = 5.17955. Structure annealed in 13 s, f = 9.62190. Structure annealed in 12 s, f = 7.14837. Structure annealed in 13 s, f = 5.71865. Structure annealed in 13 s, f = 7.02403. Structure annealed in 13 s, f = 4.62100. Structure annealed in 13 s, f = 8.36550. Structure annealed in 13 s, f = 53.4014. Structure annealed in 13 s, f = 7.35944. Structure annealed in 13 s, f = 4.72222. Structure annealed in 12 s, f = 14.9076. Structure annealed in 12 s, f = 8.83151. Structure annealed in 12 s, f = 5.99733. Structure annealed in 13 s, f = 14.2667. 100 structures finished in 115 s (1 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 4.07 23 8.9 0.83 2 4.4 0.25 3 80.8 10.30 2 4.23 26 9.1 0.81 1 5.4 0.24 2 66.8 8.82 3 4.38 25 8.9 0.83 2 5.1 0.23 3 70.2 9.89 4 4.44 32 10.1 0.78 2 4.9 0.21 4 85.4 7.45 5 4.60 27 9.2 0.77 3 5.7 0.33 3 85.3 12.39 6 4.62 23 9.1 0.82 4 6.3 0.27 2 63.3 9.71 7 4.70 24 8.6 0.82 4 5.7 0.28 4 72.6 12.27 8 4.72 31 10.0 0.90 2 4.7 0.24 3 71.4 10.13 9 4.74 33 10.3 0.77 1 6.7 0.25 2 74.6 9.54 10 4.78 30 9.4 0.91 4 5.6 0.29 2 76.0 7.50 11 4.86 24 9.3 0.86 2 5.1 0.25 3 80.8 14.31 12 4.99 30 9.8 0.87 1 5.1 0.27 3 82.7 13.15 13 5.02 36 9.9 0.92 3 5.9 0.26 3 76.6 6.48 14 5.04 28 9.7 0.82 3 6.1 0.32 3 90.8 13.01 15 5.17 36 11.0 0.81 3 6.1 0.32 3 71.8 6.79 16 5.18 33 10.6 0.84 1 6.7 0.24 2 68.8 7.52 17 5.20 31 10.5 0.85 4 6.3 0.24 4 75.7 9.84 18 5.22 36 10.7 0.87 3 7.8 0.26 2 75.8 7.52 19 5.22 29 10.4 0.75 3 6.3 0.29 2 94.0 11.79 20 5.24 29 9.7 0.96 5 6.4 0.27 2 79.0 5.96 Ave 4.82 29 9.7 0.84 3 5.8 0.27 3 77.1 9.72 +/- 0.35 4 0.7 0.05 1 0.8 0.03 1 7.7 2.41 Min 4.07 23 8.6 0.75 1 4.4 0.21 2 63.3 5.96 Max 5.24 36 11.0 0.96 5 7.8 0.33 4 94.0 14.31 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 18:40:39